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 2025.08.30 18:43:19
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 = TMOS + H atom VASP opt.
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: TMOS + H atom VASP opt.
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 0.527 0.596 0.500- 4 1.85 3 1.86 5 1.87 2 1.87
2 0.595 0.749 0.415- 6 1.50 1 1.87
3 0.590 0.588 0.674- 7 1.51 1 1.86
4 0.584 0.445 0.408- 8 1.50 1 1.85
5 0.340 0.591 0.500- 9 1.49 1 1.87
6 0.488 0.849 0.382- 11 1.08 12 1.09 10 1.09 2 1.50
7 0.608 0.725 0.734- 15 1.09 14 1.09 13 1.09 3 1.51
8 0.732 0.449 0.383- 17 1.09 18 1.09 16 1.09 4 1.50
9 0.277 0.726 0.502- 20 1.09 21 1.09 19 1.09 5 1.49
10 0.515 0.946 0.424- 6 1.09
11 0.394 0.817 0.425- 6 1.08
12 0.478 0.857 0.274- 6 1.09
13 0.527 0.791 0.700- 7 1.09
14 0.704 0.767 0.701- 7 1.09
15 0.606 0.719 0.843- 7 1.09
16 0.758 0.539 0.327- 8 1.09
17 0.761 0.361 0.324- 8 1.09
18 0.786 0.448 0.477- 8 1.09
19 0.341 0.797 0.555- 9 1.09
20 0.181 0.721 0.552- 9 1.09
21 0.262 0.761 0.399- 9 1.09
22 0.484 0.389 0.312-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.526914890 0.595850490 0.499718960
0.595117230 0.748674410 0.415386540
0.589905020 0.587567790 0.674494520
0.584231780 0.445301830 0.408083820
0.340331880 0.591088060 0.500190270
0.487977310 0.848590720 0.382411360
0.608179240 0.725093380 0.733847610
0.732036370 0.448573880 0.382523870
0.276823940 0.726161400 0.501779490
0.514886560 0.946165760 0.423627930
0.394072850 0.816943150 0.424674160
0.477531850 0.856913640 0.274077400
0.527392890 0.790730000 0.700107890
0.703725270 0.767018380 0.701258760
0.606445840 0.719000470 0.842616010
0.757763990 0.539090240 0.327233980
0.760900020 0.361098130 0.324100000
0.785813500 0.448064260 0.477481460
0.341360870 0.796644510 0.555110050
0.180583770 0.720750250 0.552093760
0.262420410 0.761114260 0.399182160
0.483955370 0.389330120 0.311586100
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
22 22
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 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 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 4 4 13
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = TMOS + H atom VASP opt.
POSCAR = TMOS + H atom VASP opt.
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 = 1 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.229E-26a.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 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 57.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.45 306.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.630038 1.190598 5.400796 0.396947
Thomas-Fermi vector in A = 1.692533
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
non-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 11
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.52691489 0.59585049 0.49971896
0.59511723 0.74867441 0.41538654
0.58990502 0.58756779 0.67449452
0.58423178 0.44530183 0.40808382
0.34033188 0.59108806 0.50019027
0.48797731 0.84859072 0.38241136
0.60817924 0.72509338 0.73384761
0.73203637 0.44857388 0.38252387
0.27682394 0.72616140 0.50177949
0.51488656 0.94616576 0.42362793
0.39407285 0.81694315 0.42467416
0.47753185 0.85691364 0.27407740
0.52739289 0.79073000 0.70010789
0.70372527 0.76701838 0.70125876
0.60644584 0.71900047 0.84261601
0.75776399 0.53909024 0.32723398
0.76090002 0.36109813 0.32410000
0.78581350 0.44806426 0.47748146
0.34136087 0.79664451 0.55511005
0.18058377 0.72075025 0.55209376
0.26242041 0.76111426 0.39918216
0.48395537 0.38933012 0.31158610
position of ions in cartesian coordinates (Angst):
5.26914890 5.95850490 4.99718960
5.95117230 7.48674410 4.15386540
5.89905020 5.87567790 6.74494520
5.84231780 4.45301830 4.08083820
3.40331880 5.91088060 5.00190270
4.87977310 8.48590720 3.82411360
6.08179240 7.25093380 7.33847610
7.32036370 4.48573880 3.82523870
2.76823940 7.26161400 5.01779490
5.14886560 9.46165760 4.23627930
3.94072850 8.16943150 4.24674160
4.77531850 8.56913640 2.74077400
5.27392890 7.90730000 7.00107890
7.03725270 7.67018380 7.01258760
6.06445840 7.19000470 8.42616010
7.57763990 5.39090240 3.27233980
7.60900020 3.61098130 3.24100000
7.85813500 4.48064260 4.77481460
3.41360870 7.96644510 5.55110050
1.80583770 7.20750250 5.52093760
2.62420410 7.61114260 3.99182160
4.83955370 3.89330120 3.11586100
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 87787. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1861. kBytes
fftplans : 9085. kBytes
grid : 23320. kBytes
one-center: 67. kBytes
wavefun : 23454. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1026 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4266617E+03 (-0.1690787E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3580.58340616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.13545040
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00858236
eigenvalues EBANDS = -325.35498927
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.66170468 eV
energy without entropy = 426.67028704 energy(sigma->0) = 426.66456547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4341307E+03 (-0.4185615E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3580.58340616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.13545040
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.00185906
eigenvalues EBANDS = -759.49239452
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.46897727 eV
energy without entropy = -7.46711821 energy(sigma->0) = -7.46835758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1109889E+03 (-0.1102487E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3580.58340616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.13545040
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.04587798
eigenvalues EBANDS = -870.43730581
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.45790747 eV
energy without entropy = -118.41202950 energy(sigma->0) = -118.44261482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5255779E+01 (-0.5223293E+01)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3580.58340616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.13545040
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05633390
eigenvalues EBANDS = -875.68262847
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.71368605 eV
energy without entropy = -123.65735215 energy(sigma->0) = -123.69490809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1179032E+00 (-0.1176531E+00)
number of electron 57.0000036 magnetization
augmentation part 3.3442164 magnetization
Broyden mixing:
rms(total) = 0.19069E+01 rms(broyden)= 0.19038E+01
rms(prec ) = 0.25144E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3580.58340616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.13545040
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05632484
eigenvalues EBANDS = -875.80054075
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.83158927 eV
energy without entropy = -123.77526443 energy(sigma->0) = -123.81281433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.9378881E+01 (-0.2444023E+01)
number of electron 57.0000032 magnetization
augmentation part 2.8689260 magnetization
Broyden mixing:
rms(total) = 0.98299E+00 rms(broyden)= 0.98254E+00
rms(prec ) = 0.11833E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3688.09763242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.35333865
PAW double counting = 2702.11167257 -2695.15587312
entropy T*S EENTRO = -0.05626701
eigenvalues EBANDS = -764.07561452
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.45270851 eV
energy without entropy = -114.39644150 energy(sigma->0) = -114.43395284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1376935E+01 (-0.2768596E+00)
number of electron 57.0000032 magnetization
augmentation part 2.8777815 magnetization
Broyden mixing:
rms(total) = 0.47778E+00 rms(broyden)= 0.47768E+00
rms(prec ) = 0.58291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
1.0140 1.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3721.05570595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.53554647
PAW double counting = 3392.42364933 -3385.33438237
entropy T*S EENTRO = -0.05620816
eigenvalues EBANDS = -732.05633968
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.07577302 eV
energy without entropy = -113.01956486 energy(sigma->0) = -113.05703696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3937232E+00 (-0.8362475E-01)
number of electron 57.0000033 magnetization
augmentation part 2.8713536 magnetization
Broyden mixing:
rms(total) = 0.15605E+00 rms(broyden)= 0.15600E+00
rms(prec ) = 0.21472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
2.1647 1.0197 1.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3749.29063425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.38799829
PAW double counting = 3883.14526797 -3876.04668296
entropy T*S EENTRO = -0.05614324
eigenvalues EBANDS = -705.28952298
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.68204983 eV
energy without entropy = -112.62590659 energy(sigma->0) = -112.66333542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7058966E-01 (-0.1389895E-01)
number of electron 57.0000032 magnetization
augmentation part 2.8492219 magnetization
Broyden mixing:
rms(total) = 0.56615E-01 rms(broyden)= 0.56578E-01
rms(prec ) = 0.99192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
2.1253 1.8032 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3763.13332152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.09202959
PAW double counting = 3985.88855142 -3978.77672516
entropy T*S EENTRO = -0.05611918
eigenvalues EBANDS = -692.09354266
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.61146017 eV
energy without entropy = -112.55534099 energy(sigma->0) = -112.59275378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.7573040E-02 (-0.2059711E-02)
number of electron 57.0000032 magnetization
augmentation part 2.8550100 magnetization
Broyden mixing:
rms(total) = 0.31094E-01 rms(broyden)= 0.31087E-01
rms(prec ) = 0.69326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
2.1321 1.0055 1.0055 1.6617 1.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3766.61425957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.17813969
PAW double counting = 3979.55687580 -3972.41482476
entropy T*S EENTRO = -0.05610422
eigenvalues EBANDS = -688.72138142
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.60388713 eV
energy without entropy = -112.54778292 energy(sigma->0) = -112.58518573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5209599E-03 (-0.2742258E-02)
number of electron 57.0000032 magnetization
augmentation part 2.8637443 magnetization
Broyden mixing:
rms(total) = 0.25760E-01 rms(broyden)= 0.25745E-01
rms(prec ) = 0.49205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
2.3691 2.3691 1.0691 1.0691 1.0497 1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3772.21828527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.28895081
PAW double counting = 3957.61620377 -3950.46473509
entropy T*S EENTRO = -0.05608914
eigenvalues EBANDS = -683.23812052
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.60440809 eV
energy without entropy = -112.54831896 energy(sigma->0) = -112.58571171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1598575E-02 (-0.1056795E-02)
number of electron 57.0000032 magnetization
augmentation part 2.8559169 magnetization
Broyden mixing:
rms(total) = 0.11024E-01 rms(broyden)= 0.11005E-01
rms(prec ) = 0.27700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.9293 2.4590 1.5226 1.0251 1.0251 1.0334 1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3775.42844744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.36179992
PAW double counting = 3945.65514036 -3938.50929461
entropy T*S EENTRO = -0.05608444
eigenvalues EBANDS = -680.09678780
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.60600667 eV
energy without entropy = -112.54992223 energy(sigma->0) = -112.58731185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5231113E-02 (-0.3470790E-03)
number of electron 57.0000032 magnetization
augmentation part 2.8556390 magnetization
Broyden mixing:
rms(total) = 0.72562E-02 rms(broyden)= 0.72537E-02
rms(prec ) = 0.15186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
3.9613 2.4453 2.0674 1.2762 0.9803 0.9803 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3778.39484523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.39579413
PAW double counting = 3939.00813865 -3931.85613425
entropy T*S EENTRO = -0.05608392
eigenvalues EBANDS = -677.17577449
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.61123778 eV
energy without entropy = -112.55515386 energy(sigma->0) = -112.59254314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4939060E-02 (-0.8389933E-04)
number of electron 57.0000032 magnetization
augmentation part 2.8551992 magnetization
Broyden mixing:
rms(total) = 0.35596E-02 rms(broyden)= 0.35582E-02
rms(prec ) = 0.82329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8530
5.1845 2.5395 2.2791 1.5639 1.0285 1.0285 1.0056 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.51828162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.39859935
PAW double counting = 3941.88066664 -3934.72791750
entropy T*S EENTRO = -0.05608549
eigenvalues EBANDS = -676.06082556
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.61617684 eV
energy without entropy = -112.56009135 energy(sigma->0) = -112.59748168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4276534E-02 (-0.6108451E-04)
number of electron 57.0000032 magnetization
augmentation part 2.8555837 magnetization
Broyden mixing:
rms(total) = 0.25005E-02 rms(broyden)= 0.24993E-02
rms(prec ) = 0.46979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8420
5.4902 2.7566 2.3179 1.5168 1.1831 1.1831 0.9899 0.9899 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.81407692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38969602
PAW double counting = 3943.83612133 -3936.68271610
entropy T*S EENTRO = -0.05608112
eigenvalues EBANDS = -675.76106393
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62045338 eV
energy without entropy = -112.56437226 energy(sigma->0) = -112.60175967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1870642E-02 (-0.2569273E-04)
number of electron 57.0000032 magnetization
augmentation part 2.8556123 magnetization
Broyden mixing:
rms(total) = 0.16537E-02 rms(broyden)= 0.16529E-02
rms(prec ) = 0.27853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
6.5714 3.0355 2.3643 2.0738 1.0043 1.0043 1.1253 1.1253 0.9832 0.9941
0.9941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.83075392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38528431
PAW double counting = 3944.64628990 -3937.49323658
entropy T*S EENTRO = -0.05607616
eigenvalues EBANDS = -675.74149891
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62232402 eV
energy without entropy = -112.56624786 energy(sigma->0) = -112.60363196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7177329E-03 (-0.6775414E-05)
number of electron 57.0000032 magnetization
augmentation part 2.8556478 magnetization
Broyden mixing:
rms(total) = 0.99956E-03 rms(broyden)= 0.99937E-03
rms(prec ) = 0.16363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0317
7.0968 3.6981 2.4792 2.2576 1.6086 1.1541 1.1541 0.9541 1.0178 1.0178
0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.78564365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38214157
PAW double counting = 3944.48293682 -3937.32951952
entropy T*S EENTRO = -0.05607370
eigenvalues EBANDS = -675.78455061
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62304175 eV
energy without entropy = -112.56696805 energy(sigma->0) = -112.60435052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4259347E-03 (-0.5724155E-05)
number of electron 57.0000032 magnetization
augmentation part 2.8556835 magnetization
Broyden mixing:
rms(total) = 0.56660E-03 rms(broyden)= 0.56598E-03
rms(prec ) = 0.83084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.3990 3.9645 2.4067 2.4067 1.8888 1.1189 1.0611 1.0611 0.9570 1.0587
1.0587 0.9601 0.9601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.76906520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38146884
PAW double counting = 3944.21510174 -3937.06150208
entropy T*S EENTRO = -0.05607159
eigenvalues EBANDS = -675.80106674
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62346769 eV
energy without entropy = -112.56739610 energy(sigma->0) = -112.60477716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1131215E-03 (-0.1185262E-05)
number of electron 57.0000032 magnetization
augmentation part 2.8556042 magnetization
Broyden mixing:
rms(total) = 0.21621E-03 rms(broyden)= 0.21607E-03
rms(prec ) = 0.36193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0908
7.7748 4.5195 2.6466 2.6155 1.9218 1.5872 1.0506 1.0506 0.9740 0.9740
1.0972 1.0972 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.75506520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38138624
PAW double counting = 3944.12696070 -3936.97345701
entropy T*S EENTRO = -0.05607049
eigenvalues EBANDS = -675.81500239
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62358081 eV
energy without entropy = -112.56751032 energy(sigma->0) = -112.60489064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6588685E-04 (-0.1048027E-05)
number of electron 57.0000032 magnetization
augmentation part 2.8555436 magnetization
Broyden mixing:
rms(total) = 0.21615E-03 rms(broyden)= 0.21598E-03
rms(prec ) = 0.30257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0611
7.8693 4.8562 2.7906 2.4989 1.9741 1.5843 1.2012 1.2012 0.9271 0.9837
0.9837 1.0075 1.0075 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.74522137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38124163
PAW double counting = 3944.00473359 -3936.85131057
entropy T*S EENTRO = -0.05606959
eigenvalues EBANDS = -675.82468771
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62364669 eV
energy without entropy = -112.56757710 energy(sigma->0) = -112.60495683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1368243E-04 (-0.1672590E-06)
number of electron 57.0000032 magnetization
augmentation part 2.8555631 magnetization
Broyden mixing:
rms(total) = 0.10224E-03 rms(broyden)= 0.10219E-03
rms(prec ) = 0.15382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0452
7.9192 4.9275 2.9061 2.5597 2.0192 1.6602 1.3454 1.3454 1.0583 1.0583
0.9891 0.9891 1.0173 1.0173 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.74575022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38122695
PAW double counting = 3944.01432615 -3936.86091006
entropy T*S EENTRO = -0.05606939
eigenvalues EBANDS = -675.82415114
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62366038 eV
energy without entropy = -112.56759099 energy(sigma->0) = -112.60497058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8311964E-05 (-0.1469955E-06)
number of electron 57.0000032 magnetization
augmentation part 2.8555631 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.24753187
Ewald energy TEWEN = 1546.37048497
-Hartree energ DENC = -3779.74393203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.38109559
PAW double counting = 3943.99728395 -3936.84388905
entropy T*S EENTRO = -0.05606926
eigenvalues EBANDS = -675.82582523
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.62366869 eV
energy without entropy = -112.56759943 energy(sigma->0) = -112.60497894
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.8789 2 -79.5676 3 -79.5128 4 -80.8573 5 -79.7377
6 -58.4086 7 -58.8282 8 -59.0905 9 -59.1766 10 -41.1292
11 -41.9629 12 -41.0878 13 -41.4170 14 -41.1710 15 -41.3383
16 -41.4194 17 -41.5823 18 -41.5445 19 -42.0434 20 -41.5283
21 -41.8416 22 -39.9701
E-fermi : -2.4955 XC(G=0): -2.5631 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5524 2.00000
2 -23.7830 2.00000
3 -23.3327 2.00000
4 -23.2005 2.00000
5 -17.0767 2.00000
6 -16.3345 2.00000
7 -15.8819 2.00000
8 -15.4499 2.00000
9 -12.8114 2.00000
10 -11.4393 2.00000
11 -10.8937 2.00000
12 -10.8203 2.00000
13 -10.3146 2.00000
14 -10.2746 2.00000
15 -9.9625 2.00000
16 -9.7695 2.00000
17 -9.6181 2.00000
18 -9.5516 2.00000
19 -9.4451 2.00000
20 -8.8085 2.00000
21 -8.4370 2.00000
22 -7.8917 2.00000
23 -7.0143 2.00000
24 -6.6709 2.00000
25 -6.2746 2.00000
26 -5.7700 2.00000
27 -5.7614 2.00000
28 -5.5129 2.00000
29 -2.4850 0.91144
30 -0.9340 -0.00000
31 -0.2278 -0.00000
32 0.5388 -0.00000
33 0.7758 -0.00000
34 0.9093 -0.00000
35 1.0181 -0.00000
36 1.2051 -0.00000
37 1.2507 -0.00000
38 1.3023 -0.00000
39 1.8414 -0.00000
40 1.8947 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5528 2.00000
2 -23.7833 2.00000
3 -23.3333 2.00000
4 -23.2010 2.00000
5 -17.0769 2.00000
6 -16.3348 2.00000
7 -15.8821 2.00000
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9 -12.8123 2.00000
10 -11.4380 2.00000
11 -10.8939 2.00000
12 -10.8211 2.00000
13 -10.3155 2.00000
14 -10.2753 2.00000
15 -9.9650 2.00000
16 -9.7690 2.00000
17 -9.6186 2.00000
18 -9.5525 2.00000
19 -9.4456 2.00000
20 -8.8107 2.00000
21 -8.4363 2.00000
22 -7.8925 2.00000
23 -7.0154 2.00000
24 -6.6714 2.00000
25 -6.2753 2.00000
26 -5.7708 2.00000
27 -5.7627 2.00000
28 -5.5138 2.00000
29 -2.4919 0.96947
30 -0.9329 -0.00000
31 0.0682 -0.00000
32 0.1019 -0.00000
33 0.7566 -0.00000
34 0.9090 -0.00000
35 1.1722 -0.00000
36 1.2663 -0.00000
37 1.3337 -0.00000
38 1.5013 -0.00000
39 1.6127 -0.00000
40 1.7181 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5528 2.00000
2 -23.7833 2.00000
3 -23.3331 2.00000
4 -23.2011 2.00000
5 -17.0770 2.00000
6 -16.3348 2.00000
7 -15.8822 2.00000
8 -15.4501 2.00000
9 -12.8118 2.00000
10 -11.4412 2.00000
11 -10.8947 2.00000
12 -10.8197 2.00000
13 -10.3148 2.00000
14 -10.2756 2.00000
15 -9.9630 2.00000
16 -9.7693 2.00000
17 -9.6194 2.00000
18 -9.5517 2.00000
19 -9.4449 2.00000
20 -8.8087 2.00000
21 -8.4380 2.00000
22 -7.8918 2.00000
23 -7.0164 2.00000
24 -6.6715 2.00000
25 -6.2749 2.00000
26 -5.7696 2.00000
27 -5.7625 2.00000
28 -5.5136 2.00000
29 -2.5030 1.06390
30 -0.9146 -0.00000
31 -0.0956 -0.00000
32 0.3032 -0.00000
33 0.6725 -0.00000
34 0.8021 -0.00000
35 1.1007 -0.00000
36 1.2527 -0.00000
37 1.3281 -0.00000
38 1.5447 -0.00000
39 1.6969 -0.00000
40 1.7747 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5529 2.00000
2 -23.7833 2.00000
3 -23.3332 2.00000
4 -23.2011 2.00000
5 -17.0770 2.00000
6 -16.3348 2.00000
7 -15.8822 2.00000
8 -15.4501 2.00000
9 -12.8119 2.00000
10 -11.4397 2.00000
11 -10.8941 2.00000
12 -10.8209 2.00000
13 -10.3164 2.00000
14 -10.2748 2.00000
15 -9.9624 2.00000
16 -9.7697 2.00000
17 -9.6170 2.00000
18 -9.5515 2.00000
19 -9.4487 2.00000
20 -8.8094 2.00000
21 -8.4374 2.00000
22 -7.8923 2.00000
23 -7.0149 2.00000
24 -6.6724 2.00000
25 -6.2752 2.00000
26 -5.7707 2.00000
27 -5.7626 2.00000
28 -5.5146 2.00000
29 -2.4827 0.89202
30 -0.9481 -0.00000
31 0.0385 -0.00000
32 0.3027 -0.00000
33 0.6049 -0.00000
34 0.8496 -0.00000
35 1.0435 -0.00000
36 1.1210 -0.00000
37 1.3376 -0.00000
38 1.5649 -0.00000
39 1.6139 -0.00000
40 1.8058 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5528 2.00000
2 -23.7833 2.00000
3 -23.3332 2.00000
4 -23.2010 2.00000
5 -17.0769 2.00000
6 -16.3348 2.00000
7 -15.8822 2.00000
8 -15.4501 2.00000
9 -12.8122 2.00000
10 -11.4394 2.00000
11 -10.8940 2.00000
12 -10.8199 2.00000
13 -10.3151 2.00000
14 -10.2761 2.00000
15 -9.9648 2.00000
16 -9.7685 2.00000
17 -9.6192 2.00000
18 -9.5520 2.00000
19 -9.4448 2.00000
20 -8.8102 2.00000
21 -8.4370 2.00000
22 -7.8919 2.00000
23 -7.0163 2.00000
24 -6.6710 2.00000
25 -6.2743 2.00000
26 -5.7693 2.00000
27 -5.7625 2.00000
28 -5.5131 2.00000
29 -2.5092 1.11591
30 -0.9097 -0.00000
31 0.1001 -0.00000
32 0.2693 -0.00000
33 0.4396 -0.00000
34 0.9425 -0.00000
35 0.9656 -0.00000
36 1.1929 -0.00000
37 1.3501 -0.00000
38 1.5965 -0.00000
39 1.6515 -0.00000
40 1.7232 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5528 2.00000
2 -23.7833 2.00000
3 -23.3331 2.00000
4 -23.2011 2.00000
5 -17.0769 2.00000
6 -16.3348 2.00000
7 -15.8822 2.00000
8 -15.4501 2.00000
9 -12.8117 2.00000
10 -11.4411 2.00000
11 -10.8945 2.00000
12 -10.8196 2.00000
13 -10.3160 2.00000
14 -10.2755 2.00000
15 -9.9621 2.00000
16 -9.7692 2.00000
17 -9.6178 2.00000
18 -9.5510 2.00000
19 -9.4480 2.00000
20 -8.8089 2.00000
21 -8.4381 2.00000
22 -7.8918 2.00000
23 -7.0160 2.00000
24 -6.6716 2.00000
25 -6.2742 2.00000
26 -5.7694 2.00000
27 -5.7625 2.00000
28 -5.5142 2.00000
29 -2.4984 1.02486
30 -0.9300 -0.00000
31 0.1363 -0.00000
32 0.3923 -0.00000
33 0.4895 -0.00000
34 0.7324 -0.00000
35 0.7957 -0.00000
36 1.1393 -0.00000
37 1.3048 -0.00000
38 1.5894 -0.00000
39 1.7894 -0.00000
40 1.8871 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5529 2.00000
2 -23.7832 2.00000
3 -23.3332 2.00000
4 -23.2010 2.00000
5 -17.0769 2.00000
6 -16.3348 2.00000
7 -15.8822 2.00000
8 -15.4501 2.00000
9 -12.8124 2.00000
10 -11.4378 2.00000
11 -10.8935 2.00000
12 -10.8209 2.00000
13 -10.3166 2.00000
14 -10.2751 2.00000
15 -9.9642 2.00000
16 -9.7688 2.00000
17 -9.6170 2.00000
18 -9.5519 2.00000
19 -9.4487 2.00000
20 -8.8111 2.00000
21 -8.4364 2.00000
22 -7.8924 2.00000
23 -7.0148 2.00000
24 -6.6720 2.00000
25 -6.2747 2.00000
26 -5.7706 2.00000
27 -5.7628 2.00000
28 -5.5140 2.00000
29 -2.4891 0.94606
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31 0.1895 -0.00000
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33 0.5359 -0.00000
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36 0.9918 -0.00000
37 1.2080 -0.00000
38 1.5828 -0.00000
39 1.7859 -0.00000
40 1.8623 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5524 2.00000
2 -23.7830 2.00000
3 -23.3328 2.00000
4 -23.2007 2.00000
5 -17.0767 2.00000
6 -16.3346 2.00000
7 -15.8820 2.00000
8 -15.4499 2.00000
9 -12.8120 2.00000
10 -11.4389 2.00000
11 -10.8935 2.00000
12 -10.8194 2.00000
13 -10.3159 2.00000
14 -10.2755 2.00000
15 -9.9636 2.00000
16 -9.7678 2.00000
17 -9.6171 2.00000
18 -9.5510 2.00000
19 -9.4474 2.00000
20 -8.8099 2.00000
21 -8.4365 2.00000
22 -7.8913 2.00000
23 -7.0154 2.00000
24 -6.6702 2.00000
25 -6.2731 2.00000
26 -5.7682 2.00000
27 -5.7619 2.00000
28 -5.5125 2.00000
29 -2.5045 1.07634
30 -0.9248 -0.00000
31 0.2825 -0.00000
32 0.4099 -0.00000
33 0.5664 -0.00000
34 0.6457 -0.00000
35 0.9044 -0.00000
36 1.1362 -0.00000
37 1.1901 -0.00000
38 1.2496 -0.00000
39 1.4235 -0.00000
40 1.6601 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.687 27.476 -0.008 -0.004 -0.001 -0.014 -0.007 -0.001
27.476 38.351 -0.011 -0.005 -0.001 -0.020 -0.009 -0.002
-0.008 -0.011 4.338 0.001 -0.001 8.094 0.001 -0.001
-0.004 -0.005 0.001 4.335 -0.000 0.001 8.089 -0.001
-0.001 -0.001 -0.001 -0.000 4.336 -0.001 -0.001 8.092
-0.014 -0.020 8.094 0.001 -0.001 15.114 0.003 -0.002
-0.007 -0.009 0.001 8.089 -0.001 0.003 15.105 -0.002
-0.001 -0.002 -0.001 -0.001 8.092 -0.002 -0.002 15.110
total augmentation occupancy for first ion, spin component: 1
5.855 -2.802 -0.147 -0.036 0.026 0.068 0.011 -0.029
-2.802 1.717 0.148 0.040 -0.008 -0.061 -0.012 0.021
-0.147 0.148 2.842 0.053 -0.017 -0.804 -0.020 -0.001
-0.036 0.040 0.053 2.910 0.011 -0.020 -0.802 0.001
0.026 -0.008 -0.017 0.011 2.845 -0.001 0.001 -0.795
0.068 -0.061 -0.804 -0.020 -0.001 0.249 0.008 0.000
0.011 -0.012 -0.020 -0.802 0.001 0.008 0.242 -0.001
-0.029 0.021 -0.001 0.001 -0.795 0.000 -0.001 0.244
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 714.50169 715.88768 115.97837 -322.71168 115.36340 -8.54097
Hartree 1395.42563 1401.12808 983.19023 -229.63373 75.41688 -7.13409
E(xc) -230.40154 -230.55442 -231.10166 -0.05499 0.13811 0.03465
Local -2725.01482 -2727.66327 -1739.57972 542.87471 -184.26036 17.67576
n-local -113.90887 -112.45407 -118.75746 -3.28621 1.61328 0.97867
augment 19.97235 19.39793 22.10874 0.82064 -0.55929 -0.29241
Kinetic 917.25203 909.22397 946.44225 14.57099 -9.05035 -5.90781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9260015 -12.7865781 -9.4717326 2.5797362 -1.3383246 -3.1862055
in kB -15.9032146 -20.4863655 -15.1753952 4.1331949 -2.1442333 -5.1048662
external PRESSURE = -17.1883251 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.272E+01 0.465E+02 -.416E+01 -.227E+01 -.440E+02 0.514E+01 -.697E+00 -.183E+01 -.458E+00 -.488E-04 0.124E-03 0.176E-03
-.202E+03 -.886E+02 0.998E+02 0.235E+03 0.868E+02 -.104E+03 -.349E+02 -.208E+00 0.541E+01 0.980E-04 -.775E-04 0.207E-04
-.589E+02 0.168E+03 -.180E+03 0.631E+02 -.200E+03 0.191E+03 -.494E+01 0.329E+02 -.134E+02 0.378E-03 0.662E-04 -.212E-03
0.602E+02 0.197E+03 0.694E+02 -.802E+02 -.213E+03 -.697E+02 0.193E+02 0.180E+02 0.122E+01 0.990E-03 0.195E-03 0.838E-04
0.179E+03 0.192E+03 -.112E+02 -.190E+03 -.225E+03 0.111E+02 0.138E+02 0.342E+02 -.141E+00 -.433E-03 0.127E-03 0.353E-04
0.412E+02 -.168E+03 0.958E+02 -.460E+02 0.172E+03 -.966E+02 0.633E+01 -.356E+01 0.523E+00 -.778E-04 0.182E-03 -.386E-04
-.517E+02 -.115E+03 -.144E+03 0.528E+02 0.119E+03 0.146E+03 -.136E+01 -.523E+01 -.292E+01 0.247E-03 -.218E-03 -.113E-03
-.166E+03 0.688E+02 0.618E+02 0.172E+03 -.686E+02 -.631E+02 -.693E+01 -.246E-01 0.125E+01 0.766E-03 0.703E-04 -.452E-04
0.172E+03 -.949E+02 -.213E+02 -.175E+03 0.986E+02 0.218E+02 0.299E+01 -.557E+01 0.366E+00 -.194E-03 -.283E-03 0.550E-04
-.108E+02 -.764E+02 -.110E+02 0.125E+02 0.817E+02 0.132E+02 -.136E+01 -.512E+01 -.211E+01 0.203E-07 0.280E-05 -.267E-04
0.469E+02 -.300E+02 0.548E+01 -.509E+02 0.293E+02 -.418E+01 0.527E+01 0.167E+01 -.230E+01 -.155E-04 0.229E-05 0.429E-06
0.111E+02 -.269E+02 0.768E+02 -.115E+02 0.273E+02 -.828E+02 0.580E+00 -.458E+00 0.567E+01 0.904E-05 0.210E-04 0.420E-04
0.350E+02 -.573E+02 -.181E+02 -.392E+02 0.610E+02 0.165E+02 0.416E+01 -.346E+01 0.170E+01 0.463E-04 -.393E-04 -.134E-04
-.660E+02 -.400E+02 -.795E+01 0.713E+02 0.422E+02 0.613E+01 -.504E+01 -.222E+01 0.173E+01 0.547E-04 -.424E-04 -.941E-05
-.562E+01 -.953E+01 -.746E+02 0.546E+01 0.890E+01 0.807E+02 0.732E-01 0.258E+00 -.583E+01 0.578E-04 -.197E-04 -.426E-04
-.436E+02 -.348E+02 0.469E+02 0.451E+02 0.398E+02 -.501E+02 -.142E+01 -.484E+01 0.297E+01 0.478E-04 -.141E-03 0.101E-03
-.360E+02 0.570E+02 0.411E+02 0.373E+02 -.619E+02 -.443E+02 -.166E+01 0.464E+01 0.313E+01 0.392E-04 0.130E-03 0.842E-04
-.574E+02 0.172E+02 -.439E+02 0.603E+02 -.173E+02 0.492E+02 -.294E+01 0.277E-01 -.504E+01 0.111E-04 0.277E-04 -.144E-03
0.530E+01 -.577E+02 -.453E+02 -.258E+01 0.614E+02 0.489E+02 -.334E+01 -.373E+01 -.292E+01 -.819E-04 -.568E-04 -.370E-04
0.713E+02 -.893E+01 -.319E+02 -.769E+02 0.830E+01 0.349E+02 0.519E+01 0.213E+00 -.270E+01 -.205E-04 -.313E-04 -.167E-04
0.447E+02 -.290E+02 0.609E+02 -.462E+02 0.305E+02 -.665E+02 0.872E+00 -.177E+01 0.550E+01 -.381E-04 -.391E-04 0.816E-04
0.346E+02 0.363E+02 0.432E+02 -.345E+02 -.363E+02 -.433E+02 0.416E+00 0.224E+00 0.337E+00 -.673E-04 -.617E-04 -.804E-04
-----------------------------------------------------------------------------------------------
0.553E+01 -.541E+02 0.798E+01 -.995E-13 -.711E-14 0.355E-13 -.554E+01 0.541E+02 -.800E+01 0.177E-02 -.616E-04 -.991E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.26915 5.95850 4.99719 -0.255247 0.631413 0.519352
5.95117 7.48674 4.15387 -2.082199 -1.962964 1.371875
5.89905 5.87568 6.74495 -0.797117 1.379003 -2.443495
5.84232 4.45302 4.08084 -0.718242 1.657882 0.965418
3.40332 5.91088 5.00190 2.762283 1.218935 -0.179535
4.87977 8.48591 3.82411 1.604435 -0.429573 -0.339275
6.08179 7.25093 7.33848 -0.191522 -1.085839 -0.938339
7.32036 4.48574 3.82524 -0.201684 0.197704 -0.054774
2.76824 7.26161 5.01779 -0.440109 -1.858688 0.865937
5.14887 9.46166 4.23628 0.325693 0.181600 0.112544
3.94073 8.16943 4.24674 1.278497 0.912465 -0.987927
4.77532 8.56914 2.74077 0.203436 -0.025390 -0.348862
5.27393 7.90730 7.00108 -0.098140 0.205864 0.094690
7.03725 7.67018 7.01259 0.171073 0.035342 -0.084199
6.06446 7.19000 8.42616 -0.088064 -0.369053 0.222196
7.57764 5.39090 3.27234 -0.001418 0.180724 -0.155232
7.60900 3.61098 3.24100 -0.304610 -0.251498 -0.072190
7.85814 4.48064 4.77481 -0.042008 -0.081638 0.262760
3.41361 7.96645 5.55110 -0.625214 -0.032800 0.680956
1.80584 7.20750 5.52094 -0.371248 -0.412533 0.284172
2.62420 7.61114 3.99182 -0.657054 -0.233663 -0.048536
4.83955 3.89330 3.11586 0.528459 0.142708 0.272463
-----------------------------------------------------------------------------------
total drift: -0.007605 0.017998 -0.016164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -112.6236686884 eV
energy without entropy= -112.5675994313 energy(sigma->0) = -112.60497894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1152544E+00 (-0.4568194E+02)
number of electron 56.9999979 magnetization
augmentation part 2.9450820 magnetization
free energy = -0.112508405975E+03 energy without entropy= -0.112452292049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1729008E+01 (-0.1820082E+01)
number of electron 56.9999976 magnetization
augmentation part 3.0338928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7830
0.7830
free energy = -0.114237414413E+03 energy without entropy= -0.114181309556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1778570E+00 (-0.4414594E-01)
number of electron 56.9999977 magnetization
augmentation part 2.9893290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
1.0285 1.3943
free energy = -0.114059557421E+03 energy without entropy= -0.114003466851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3191273E-01 (-0.3725109E-01)
number of electron 56.9999978 magnetization
augmentation part 2.9542153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
0.9095 1.5092 1.5092
free energy = -0.114027644695E+03 energy without entropy= -0.113971576002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1571872E-02 (-0.8724058E-02)
number of electron 56.9999977 magnetization
augmentation part 2.9749182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.3740 0.8874 1.0619 1.0619
free energy = -0.114029216567E+03 energy without entropy= -0.113973146321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1675809E-02 (-0.2057517E-02)
number of electron 56.9999978 magnetization
augmentation part 2.9678658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.3732 0.9169 0.9169 1.1350 1.1350
free energy = -0.114027540758E+03 energy without entropy= -0.113971479917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4843306E-03 (-0.5013147E-03)
number of electron 56.9999978 magnetization
augmentation part 2.9629451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
2.4976 1.3447 1.3447 0.8999 0.8999 0.7444
free energy = -0.114028025089E+03 energy without entropy= -0.113971965927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1197916E-03 (-0.4046179E-04)
number of electron 56.9999978 magnetization
augmentation part 2.9641626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
2.5402 1.8251 1.3364 0.9445 0.9445 0.9626 0.8393
free energy = -0.114028144880E+03 energy without entropy= -0.113972086757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2731139E-03 (-0.5028231E-04)
number of electron 56.9999978 magnetization
augmentation part 2.9656846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
2.6387 1.7168 1.7168 0.9700 0.9700 1.0073 1.0073 0.7869
free energy = -0.114028417994E+03 energy without entropy= -0.113972361307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3009965E-03 (-0.1053178E-04)
number of electron 56.9999978 magnetization
augmentation part 2.9655176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4433
2.9182 2.4657 1.4901 1.4901 0.9468 0.9468 0.9804 0.9804 0.7715
free energy = -0.114028718991E+03 energy without entropy= -0.113972664392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2468945E-03 (-0.4972086E-05)
number of electron 56.9999978 magnetization
augmentation part 2.9657095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5882
4.2431 2.5728 1.7269 1.5034 0.9573 0.9573 1.0958 1.0958 0.9353 0.7941
free energy = -0.114028965885E+03 energy without entropy= -0.113972913238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1197915E-03 (-0.2827225E-05)
number of electron 56.9999978 magnetization
augmentation part 2.9655206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
4.7139 2.5746 1.7160 1.7160 0.9466 0.9466 1.0860 1.0860 0.9217 0.8656
0.7280
free energy = -0.114029085677E+03 energy without entropy= -0.113973034394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4550136E-04 (-0.1535832E-05)
number of electron 56.9999978 magnetization
augmentation part 2.9653272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
5.1472 2.6001 2.0538 1.5926 1.1465 1.1465 0.9430 0.9430 1.1867 1.0974
0.7809 0.9268
free energy = -0.114029131178E+03 energy without entropy= -0.113973080347E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4424829E-04 (-0.7803944E-06)
number of electron 56.9999978 magnetization
augmentation part 2.9652754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
5.8795 2.6268 2.6268 1.8678 1.3095 1.3095 0.7785 1.0394 0.9116 0.9320
0.9320 1.0250 1.0250
free energy = -0.114029175427E+03 energy without entropy= -0.113973125007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1551489E-04 (-0.2419662E-06)
number of electron 56.9999978 magnetization
augmentation part 2.9652903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
6.5121 3.0488 2.5105 1.7347 1.7347 1.2263 1.2263 0.9463 0.9463 1.0797
1.0797 0.9769 0.7753 0.8603
free energy = -0.114029190941E+03 energy without entropy= -0.113973140686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.6500085E-05 (-0.1507608E-06)
number of electron 56.9999978 magnetization
augmentation part 2.9652903 magnetization
free energy = -0.114029197442E+03 energy without entropy= -0.113973147258E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.4891 2 -79.7558 3 -79.8770 4 -80.6333 5 -79.9195
6 -58.5907 7 -59.0506 8 -59.1456 9 -59.3274 10 -41.0057
11 -41.7259 12 -41.0770 13 -41.1850 14 -40.9843 15 -40.9447
16 -41.3994 17 -41.4621 18 -41.3848 19 -41.3688 20 -41.8183
21 -41.0896 22 -39.5060
E-fermi : -2.2078 XC(G=0): -2.5644 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8512 2.00000
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4 -23.9222 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8517 2.00000
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3 -24.1461 2.00000
4 -23.9226 2.00000
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27 -5.8057 2.00000
28 -5.6464 2.00000
29 -2.2028 0.95714
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33 0.9772 -0.00000
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36 1.3693 -0.00000
37 1.4941 -0.00000
38 1.5797 -0.00000
39 1.6608 -0.00000
40 1.7881 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8515 2.00000
2 -24.2241 2.00000
3 -24.1461 2.00000
4 -23.9227 2.00000
5 -16.8939 2.00000
6 -16.2669 2.00000
7 -15.9079 2.00000
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9 -12.9990 2.00000
10 -11.4392 2.00000
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12 -11.0619 2.00000
13 -10.5124 2.00000
14 -10.3860 2.00000
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20 -8.9354 2.00000
21 -8.3265 2.00000
22 -7.6957 2.00000
23 -7.0655 2.00000
24 -6.6906 2.00000
25 -6.4570 2.00000
26 -6.0308 2.00000
27 -5.8058 2.00000
28 -5.6472 2.00000
29 -2.2153 1.06309
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32 0.2898 -0.00000
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34 0.9793 -0.00000
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37 1.4528 -0.00000
38 1.6611 -0.00000
39 1.7141 -0.00000
40 1.9290 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8514 2.00000
2 -24.2241 2.00000
3 -24.1463 2.00000
4 -23.9227 2.00000
5 -16.8940 2.00000
6 -16.2668 2.00000
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28 -5.6480 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8516 2.00000
2 -24.2241 2.00000
3 -24.1461 2.00000
4 -23.9227 2.00000
5 -16.8938 2.00000
6 -16.2670 2.00000
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9 -12.9991 2.00000
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29 -2.2212 1.11274
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37 1.5318 -0.00000
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39 1.7268 -0.00000
40 1.8772 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8514 2.00000
2 -24.2241 2.00000
3 -24.1461 2.00000
4 -23.9227 2.00000
5 -16.8939 2.00000
6 -16.2668 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.2241 2.00000
3 -24.1461 2.00000
4 -23.9227 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.2237 2.00000
3 -24.1458 2.00000
4 -23.9223 2.00000
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39 1.5764 -0.00000
40 1.8396 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.670 27.452 -0.012 -0.001 0.001 -0.022 -0.002 0.002
27.452 38.317 -0.016 -0.001 0.001 -0.031 -0.003 0.002
-0.012 -0.016 4.343 0.000 0.001 8.104 0.000 0.001
-0.001 -0.001 0.000 4.341 -0.000 0.000 8.100 -0.000
0.001 0.001 0.001 -0.000 4.343 0.001 -0.000 8.103
-0.022 -0.031 8.104 0.000 0.001 15.130 0.000 0.002
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0.002 0.002 0.001 -0.000 8.103 0.002 -0.001 15.130
total augmentation occupancy for first ion, spin component: 1
9.042 -4.606 0.399 0.217 -0.154 -0.152 -0.085 0.044
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0.399 -0.167 4.017 -0.205 0.133 -1.232 0.080 -0.067
0.217 -0.115 -0.205 4.394 0.180 0.080 -1.348 -0.064
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0.044 -0.020 -0.067 -0.064 -1.361 0.025 0.023 0.447
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 759.69277 755.89803 188.10904 -374.59101 136.79662 8.98898
Hartree 1443.17316 1437.47820 1048.96495 -257.40243 90.64990 1.02578
E(xc) -231.48241 -231.46214 -232.06046 -0.18171 0.22096 0.07706
Local -2818.93850 -2803.66032 -1878.93498 617.90543 -218.92647 -7.74287
n-local -115.31955 -115.02550 -119.13633 -3.66505 1.49603 1.18532
augment 21.11248 20.72218 22.94333 1.09019 -0.68880 -0.29693
Kinetic 921.33406 913.68750 946.95944 20.47246 -11.26796 -5.96351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1804578 -10.1145129 -10.9074794 3.6278756 -1.7197224 -2.7261666
in kB -13.1065441 -16.2052432 -17.4757162 5.8125001 -2.7553002 -4.3678024
external PRESSURE = -15.5958345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.221E+01 0.620E+02 -.250E+01 0.189E+01 -.572E+02 0.345E+01 0.110E+00 -.456E+01 -.135E+01 0.230E-03 0.112E-03 -.725E-03
-.203E+03 -.101E+03 0.110E+03 0.236E+03 0.990E+02 -.114E+03 -.337E+02 0.149E+01 0.450E+01 -.205E-04 -.549E-03 -.103E-03
-.687E+02 0.172E+03 -.198E+03 0.737E+02 -.207E+03 0.210E+03 -.530E+01 0.342E+02 -.127E+02 0.133E-03 -.149E-03 -.107E-02
0.468E+02 0.211E+03 0.762E+02 -.644E+02 -.229E+03 -.790E+02 0.179E+02 0.194E+02 0.343E+01 0.108E-03 0.256E-03 -.413E-03
0.196E+03 0.190E+03 -.534E+01 -.207E+03 -.224E+03 0.255E+01 0.110E+02 0.335E+02 0.291E+01 0.406E-03 -.455E-04 -.377E-03
0.256E+02 -.186E+03 0.110E+03 -.301E+02 0.191E+03 -.112E+03 0.466E+01 -.464E+01 0.172E+01 0.929E-03 -.112E-02 0.364E-03
-.610E+02 -.119E+03 -.167E+03 0.625E+02 0.125E+03 0.171E+03 -.152E+01 -.498E+01 -.297E+01 0.235E-03 -.527E-04 -.396E-03
-.163E+03 0.776E+02 0.666E+02 0.169E+03 -.775E+02 -.678E+02 -.677E+01 0.190E+00 0.176E+01 -.731E-03 0.201E-04 -.112E-03
0.192E+03 -.914E+02 -.234E+02 -.196E+03 0.975E+02 0.230E+02 0.493E+01 -.441E+01 -.674E+00 0.138E-03 -.760E-03 0.339E-04
-.908E+01 -.763E+02 -.105E+02 0.106E+02 0.807E+02 0.124E+02 -.806E+00 -.490E+01 -.205E+01 0.792E-04 -.109E-03 0.158E-04
0.536E+02 -.336E+02 0.605E+01 -.594E+02 0.327E+02 -.416E+01 0.568E+01 0.144E+01 -.229E+01 0.177E-03 -.120E-03 -.771E-05
0.126E+02 -.283E+02 0.762E+02 -.129E+02 0.286E+02 -.818E+02 0.104E+01 -.599E+00 0.541E+01 0.101E-03 -.140E-03 0.129E-03
0.334E+02 -.604E+02 -.228E+02 -.369E+02 0.638E+02 0.217E+02 0.382E+01 -.351E+01 0.131E+01 -.688E-05 0.130E-04 -.117E-03
-.660E+02 -.414E+02 -.115E+02 0.703E+02 0.434E+02 0.102E+02 -.465E+01 -.233E+01 0.134E+01 0.115E-03 0.732E-05 -.825E-04
-.624E+01 -.983E+01 -.725E+02 0.611E+01 0.918E+01 0.763E+02 0.254E-01 -.635E-01 -.503E+01 0.644E-04 -.476E-04 0.649E-04
-.446E+02 -.337E+02 0.477E+02 0.460E+02 0.385E+02 -.508E+02 -.143E+01 -.478E+01 0.295E+01 -.126E-03 -.604E-04 0.174E-04
-.345E+02 0.568E+02 0.402E+02 0.354E+02 -.611E+02 -.429E+02 -.158E+01 0.449E+01 0.296E+01 -.136E-03 0.101E-03 0.272E-04
-.574E+02 0.189E+02 -.428E+02 0.599E+02 -.191E+02 0.474E+02 -.278E+01 0.109E+00 -.483E+01 -.121E-03 0.120E-04 -.668E-04
0.992E+01 -.600E+02 -.425E+02 -.840E+01 0.628E+02 0.448E+02 -.276E+01 -.349E+01 -.234E+01 0.320E-04 -.692E-04 0.562E-05
0.723E+02 -.106E+02 -.309E+02 -.786E+02 0.982E+01 0.342E+02 0.551E+01 -.404E+00 -.265E+01 0.127E-04 -.705E-04 0.508E-05
0.449E+02 -.302E+02 0.572E+02 -.459E+02 0.311E+02 -.602E+02 0.689E+00 -.175E+01 0.443E+01 0.261E-04 -.125E-03 -.537E-05
0.326E+02 0.386E+02 0.439E+02 -.327E+02 -.388E+02 -.441E+02 0.308E+00 0.211E+00 0.283E+00 0.164E-03 0.112E-03 0.829E-04
-----------------------------------------------------------------------------------------------
0.559E+01 -.545E+02 0.388E+01 -.355E-13 -.853E-13 0.142E-13 -.559E+01 0.545E+02 -.388E+01 0.181E-02 -.278E-02 -.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25684 5.98897 5.02224 -0.202348 0.251095 -0.404486
5.85072 7.39205 4.22005 -0.376763 -0.716710 0.489475
5.86060 5.94220 6.62706 -0.257828 -0.013846 -1.194575
5.80767 4.53300 4.12741 0.325699 1.169383 0.667488
3.53658 5.96969 4.99324 0.883811 -0.187654 0.119512
4.95718 8.46518 3.80775 0.146687 0.269675 -0.022155
6.07255 7.19855 7.29321 -0.032932 1.167665 0.549381
7.31063 4.49528 3.82260 -0.323117 0.212088 0.570626
2.74701 7.17195 5.05957 1.735578 1.764078 -1.146752
5.16458 9.47042 4.24171 0.743141 -0.484000 -0.139090
4.00241 8.21345 4.19908 -0.074837 0.542719 -0.396328
4.78513 8.56791 2.72394 0.765622 -0.232589 -0.140315
5.26919 7.91723 7.00565 0.310946 -0.104888 0.199645
7.04551 7.67189 7.00853 -0.382998 -0.374791 -0.008293
6.06021 7.17220 8.43688 -0.102423 -0.720583 -1.244368
7.57757 5.39962 3.26485 -0.034972 0.030523 -0.056389
7.59431 3.59885 3.23752 -0.699204 0.152599 0.185248
7.85611 4.47670 4.78749 -0.260069 -0.012249 -0.254348
3.38345 7.96486 5.58395 -1.241942 -0.715122 -0.021508
1.78793 7.18760 5.53465 -0.809827 -1.162397 0.696856
2.59251 7.59987 3.98948 -0.311380 -0.904625 1.430163
4.86505 3.90019 3.12901 0.199156 0.069627 0.120212
-----------------------------------------------------------------------------------
total drift: -0.006128 0.000926 -0.003988
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0291974415 eV
energy without entropy= -113.9731472576 energy(sigma->0) = -114.01051405
d Force = 0.1347552E+01[ 0.352E+00, 0.234E+01] d Energy = 0.1405529E+01-0.580E-01
d Force =-0.1573745E+03[-0.163E+03,-0.152E+03] d Ewald =-0.1573321E+03-0.424E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.405529 1 .order -1.347552 -2.342705 -0.352398
(g-gl).g = 0.234E+01 g.g = 0.234E+01 gl.gl = 0.000E+00
g(Force) = 0.234E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.14748 (harmonic = 1.17706) maximal distance =0.15291293
next E = -114.055369 (d E = -1.43170)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4786014E-02 (-0.1023105E+01)
number of electron 56.9999939 magnetization
augmentation part 2.9785920 magnetization
free energy = -0.114033976956E+03 energy without entropy= -0.113977917092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2382424E-01 (-0.2668655E-01)
number of electron 56.9999939 magnetization
augmentation part 2.9844828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
0.9471
free energy = -0.114057801193E+03 energy without entropy= -0.114001745493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2760212E-02 (-0.6910054E-03)
number of electron 56.9999939 magnetization
augmentation part 2.9815958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
1.0449 1.6530
free energy = -0.114055040981E+03 energy without entropy= -0.113998984685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3539831E-03 (-0.4545637E-03)
number of electron 56.9999939 magnetization
augmentation part 2.9811263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
1.0435 1.4012 1.7030
free energy = -0.114054686998E+03 energy without entropy= -0.113998631735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5627052E-04 (-0.8970313E-04)
number of electron 56.9999939 magnetization
augmentation part 2.9813795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3611
2.3237 1.1365 1.1365 0.8476
free energy = -0.114054743268E+03 energy without entropy= -0.113998689790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1679725E-04 (-0.9441744E-05)
number of electron 56.9999939 magnetization
augmentation part 2.9814118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
2.3088 1.3112 1.3112 0.9389 0.9389
free energy = -0.114054760065E+03 energy without entropy= -0.113998706395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9144579E-05 (-0.3704488E-05)
number of electron 56.9999939 magnetization
augmentation part 2.9814118 magnetization
free energy = -0.114054769210E+03 energy without entropy= -0.113998715460E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.3971 2 -79.7762 3 -79.9276 4 -80.5946 5 -79.9462
6 -58.6200 7 -59.0842 8 -59.1557 9 -59.3615 10 -40.9930
11 -41.7038 12 -41.0790 13 -41.1448 14 -40.9530 15 -40.8923
16 -41.3979 17 -41.4478 18 -41.3640 19 -41.2822 20 -41.8687
21 -40.9998 22 -39.4541
E-fermi : -2.1761 XC(G=0): -2.5804 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9712 2.00000
2 -24.3372 2.00000
3 -24.1402 2.00000
4 -23.9932 2.00000
5 -16.9017 2.00000
6 -16.2572 2.00000
7 -15.9172 2.00000
8 -15.7509 2.00000
9 -13.0253 2.00000
10 -11.4652 2.00000
11 -11.3188 2.00000
12 -11.1037 2.00000
13 -10.5521 2.00000
14 -10.3838 2.00000
15 -10.1939 2.00000
16 -10.0220 2.00000
17 -9.8281 2.00000
18 -9.7623 2.00000
19 -9.5353 2.00000
20 -8.9404 2.00000
21 -8.3062 2.00000
22 -7.6653 2.00000
23 -7.0697 2.00000
24 -6.6896 2.00000
25 -6.4860 2.00000
26 -6.0557 2.00000
27 -5.8101 2.00000
28 -5.6446 2.00000
29 -2.1643 0.90028
30 -0.3092 -0.00000
31 0.0851 -0.00000
32 0.5738 -0.00000
33 0.9055 -0.00000
34 1.0078 -0.00000
35 1.0632 -0.00000
36 1.2880 -0.00000
37 1.3771 -0.00000
38 1.6622 -0.00000
39 1.8997 -0.00000
40 2.0090 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9717 2.00000
2 -24.3377 2.00000
3 -24.1406 2.00000
4 -23.9936 2.00000
5 -16.9017 2.00000
6 -16.2576 2.00000
7 -15.9174 2.00000
8 -15.7513 2.00000
9 -13.0255 2.00000
10 -11.4645 2.00000
11 -11.3195 2.00000
12 -11.1033 2.00000
13 -10.5536 2.00000
14 -10.3844 2.00000
15 -10.1955 2.00000
16 -10.0223 2.00000
17 -9.8286 2.00000
18 -9.7626 2.00000
19 -9.5359 2.00000
20 -8.9419 2.00000
21 -8.3069 2.00000
22 -7.6658 2.00000
23 -7.0702 2.00000
24 -6.6903 2.00000
25 -6.4871 2.00000
26 -6.0571 2.00000
27 -5.8120 2.00000
28 -5.6440 2.00000
29 -2.1710 0.95663
30 -0.0472 -0.00000
31 0.0446 -0.00000
32 0.1288 -0.00000
33 0.9869 -0.00000
34 1.1163 -0.00000
35 1.2673 -0.00000
36 1.3586 -0.00000
37 1.4906 -0.00000
38 1.5942 -0.00000
39 1.6394 -0.00000
40 1.7876 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9716 2.00000
2 -24.3376 2.00000
3 -24.1407 2.00000
4 -23.9937 2.00000
5 -16.9018 2.00000
6 -16.2576 2.00000
7 -15.9175 2.00000
8 -15.7510 2.00000
9 -13.0257 2.00000
10 -11.4661 2.00000
11 -11.3201 2.00000
12 -11.1045 2.00000
13 -10.5508 2.00000
14 -10.3851 2.00000
15 -10.1948 2.00000
16 -10.0209 2.00000
17 -9.8291 2.00000
18 -9.7621 2.00000
19 -9.5363 2.00000
20 -8.9406 2.00000
21 -8.3070 2.00000
22 -7.6662 2.00000
23 -7.0715 2.00000
24 -6.6902 2.00000
25 -6.4875 2.00000
26 -6.0540 2.00000
27 -5.8120 2.00000
28 -5.6449 2.00000
29 -2.1835 1.06215
30 -0.1696 -0.00000
31 0.1106 -0.00000
32 0.2804 -0.00000
33 0.8756 -0.00000
34 0.9808 -0.00000
35 1.1703 -0.00000
36 1.3262 -0.00000
37 1.4576 -0.00000
38 1.6556 -0.00000
39 1.7072 -0.00000
40 1.9383 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9715 2.00000
2 -24.3377 2.00000
3 -24.1408 2.00000
4 -23.9936 2.00000
5 -16.9019 2.00000
6 -16.2574 2.00000
7 -15.9176 2.00000
8 -15.7511 2.00000
9 -13.0256 2.00000
10 -11.4655 2.00000
11 -11.3193 2.00000
12 -11.1043 2.00000
13 -10.5532 2.00000
14 -10.3844 2.00000
15 -10.1942 2.00000
16 -10.0208 2.00000
17 -9.8280 2.00000
18 -9.7624 2.00000
19 -9.5387 2.00000
20 -8.9412 2.00000
21 -8.3068 2.00000
22 -7.6659 2.00000
23 -7.0699 2.00000
24 -6.6914 2.00000
25 -6.4856 2.00000
26 -6.0567 2.00000
27 -5.8123 2.00000
28 -5.6457 2.00000
29 -2.1641 0.89842
30 -0.0519 -0.00000
31 0.0139 -0.00000
32 0.3184 -0.00000
33 0.7008 -0.00000
34 1.1229 -0.00000
35 1.2134 -0.00000
36 1.2659 -0.00000
37 1.4423 -0.00000
38 1.6248 -0.00000
39 1.6895 -0.00000
40 1.8336 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9716 2.00000
2 -24.3377 2.00000
3 -24.1405 2.00000
4 -23.9937 2.00000
5 -16.9017 2.00000
6 -16.2577 2.00000
7 -15.9175 2.00000
8 -15.7511 2.00000
9 -13.0257 2.00000
10 -11.4649 2.00000
11 -11.3202 2.00000
12 -11.1034 2.00000
13 -10.5521 2.00000
14 -10.3849 2.00000
15 -10.1960 2.00000
16 -10.0207 2.00000
17 -9.8291 2.00000
18 -9.7620 2.00000
19 -9.5364 2.00000
20 -8.9413 2.00000
21 -8.3069 2.00000
22 -7.6659 2.00000
23 -7.0709 2.00000
24 -6.6899 2.00000
25 -6.4875 2.00000
26 -6.0543 2.00000
27 -5.8122 2.00000
28 -5.6431 2.00000
29 -2.1894 1.11171
30 0.0405 -0.00000
31 0.0989 -0.00000
32 0.2242 -0.00000
33 0.5317 -0.00000
34 1.0262 -0.00000
35 1.1304 -0.00000
36 1.5042 -0.00000
37 1.5337 -0.00000
38 1.6091 -0.00000
39 1.7306 -0.00000
40 1.8951 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9715 2.00000
2 -24.3377 2.00000
3 -24.1406 2.00000
4 -23.9937 2.00000
5 -16.9018 2.00000
6 -16.2575 2.00000
7 -15.9176 2.00000
8 -15.7510 2.00000
9 -13.0257 2.00000
10 -11.4659 2.00000
11 -11.3199 2.00000
12 -11.1045 2.00000
13 -10.5515 2.00000
14 -10.3852 2.00000
15 -10.1946 2.00000
16 -10.0193 2.00000
17 -9.8283 2.00000
18 -9.7620 2.00000
19 -9.5392 2.00000
20 -8.9408 2.00000
21 -8.3070 2.00000
22 -7.6658 2.00000
23 -7.0705 2.00000
24 -6.6911 2.00000
25 -6.4856 2.00000
26 -6.0540 2.00000
27 -5.8129 2.00000
28 -5.6450 2.00000
29 -2.1804 1.03628
30 0.0496 -0.00000
31 0.1002 -0.00000
32 0.3647 -0.00000
33 0.4275 -0.00000
34 0.9000 -0.00000
35 1.0740 -0.00000
36 1.3499 -0.00000
37 1.4799 -0.00000
38 1.7302 -0.00000
39 1.8002 -0.00000
40 1.9379 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9716 2.00000
2 -24.3376 2.00000
3 -24.1407 2.00000
4 -23.9936 2.00000
5 -16.9017 2.00000
6 -16.2576 2.00000
7 -15.9175 2.00000
8 -15.7512 2.00000
9 -13.0256 2.00000
10 -11.4642 2.00000
11 -11.3195 2.00000
12 -11.1032 2.00000
13 -10.5544 2.00000
14 -10.3843 2.00000
15 -10.1951 2.00000
16 -10.0205 2.00000
17 -9.8279 2.00000
18 -9.7624 2.00000
19 -9.5387 2.00000
20 -8.9419 2.00000
21 -8.3067 2.00000
22 -7.6657 2.00000
23 -7.0695 2.00000
24 -6.6912 2.00000
25 -6.4857 2.00000
26 -6.0567 2.00000
27 -5.8128 2.00000
28 -5.6441 2.00000
29 -2.1702 0.95015
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35 1.2166 -0.00000
36 1.2328 -0.00000
37 1.5751 -0.00000
38 1.6993 -0.00000
39 1.7597 -0.00000
40 1.8211 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9714 2.00000
2 -24.3372 2.00000
3 -24.1403 2.00000
4 -23.9932 2.00000
5 -16.9015 2.00000
6 -16.2575 2.00000
7 -15.9174 2.00000
8 -15.7509 2.00000
9 -13.0254 2.00000
10 -11.4643 2.00000
11 -11.3199 2.00000
12 -11.1031 2.00000
13 -10.5524 2.00000
14 -10.3845 2.00000
15 -10.1953 2.00000
16 -10.0187 2.00000
17 -9.8281 2.00000
18 -9.7614 2.00000
19 -9.5388 2.00000
20 -8.9409 2.00000
21 -8.3064 2.00000
22 -7.6652 2.00000
23 -7.0696 2.00000
24 -6.6900 2.00000
25 -6.4853 2.00000
26 -6.0534 2.00000
27 -5.8126 2.00000
28 -5.6423 2.00000
29 -2.1861 1.08439
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31 0.2799 -0.00000
32 0.4318 -0.00000
33 0.5823 -0.00000
34 0.7136 -0.00000
35 0.8960 -0.00000
36 1.2186 -0.00000
37 1.3438 -0.00000
38 1.3961 -0.00000
39 1.6214 -0.00000
40 1.8420 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.666 27.446 -0.012 -0.001 0.001 -0.023 -0.001 0.002
27.446 38.309 -0.017 -0.001 0.002 -0.032 -0.001 0.003
-0.012 -0.017 4.344 -0.000 0.001 8.106 -0.000 0.001
-0.001 -0.001 -0.000 4.342 -0.000 -0.000 8.102 -0.000
0.001 0.002 0.001 -0.000 4.344 0.001 -0.000 8.106
-0.023 -0.032 8.106 -0.000 0.001 15.134 -0.000 0.003
-0.001 -0.001 -0.000 8.102 -0.000 -0.000 15.128 -0.000
0.002 0.003 0.001 -0.000 8.106 0.003 -0.000 15.135
total augmentation occupancy for first ion, spin component: 1
9.694 -4.985 0.522 0.266 -0.193 -0.202 -0.103 0.060
-4.985 2.804 -0.239 -0.144 0.117 0.092 0.056 -0.029
0.522 -0.239 4.245 -0.261 0.164 -1.317 0.102 -0.080
0.266 -0.144 -0.261 4.687 0.219 0.102 -1.458 -0.079
-0.193 0.117 0.164 0.219 4.674 -0.080 -0.079 -1.476
-0.202 0.092 -1.317 0.102 -0.080 0.433 -0.038 0.030
-0.103 0.056 0.102 -1.458 -0.079 -0.038 0.479 0.029
0.060 -0.029 -0.080 -0.079 -1.476 0.030 0.029 0.490
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 767.23017 760.53047 200.02824 -380.56248 139.69414 11.46418
Hartree 1450.65728 1442.75067 1059.11324 -260.97834 92.85603 2.08636
E(xc) -231.65707 -231.61356 -232.21705 -0.19901 0.23547 0.08030
Local -2834.01209 -2813.74436 -1901.00533 626.99454 -223.81681 -11.22211
n-local -115.33460 -115.23832 -119.01026 -3.68789 1.42416 1.23910
augment 21.25090 20.90167 23.04214 1.11663 -0.70031 -0.29620
Kinetic 921.99249 914.54939 947.11365 21.16231 -11.52728 -5.95977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6253795 -9.6165219 -10.6878312 3.8457724 -1.8346024 -2.6081395
in kB -12.2172102 -15.4073734 -17.1238008 6.1616093 -2.9393584 -4.1787019
external PRESSURE = -14.9161282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.306E+01 0.647E+02 -.231E+01 0.260E+01 -.595E+02 0.326E+01 0.296E+00 -.515E+01 -.156E+01 -.276E-03 0.698E-02 0.963E-02
-.202E+03 -.104E+03 0.113E+03 0.235E+03 0.102E+03 -.117E+03 -.332E+02 0.178E+01 0.430E+01 -.361E-02 -.191E-01 0.171E-01
-.704E+02 0.173E+03 -.202E+03 0.756E+02 -.207E+03 0.213E+03 -.529E+01 0.342E+02 -.124E+02 -.536E-02 0.888E-03 -.139E-01
0.447E+02 0.213E+03 0.775E+02 -.619E+02 -.232E+03 -.806E+02 0.177E+02 0.195E+02 0.367E+01 -.446E-02 0.197E-01 0.166E-01
0.200E+03 0.190E+03 -.439E+01 -.210E+03 -.223E+03 0.112E+01 0.104E+02 0.330E+02 0.342E+01 0.208E-01 0.917E-03 0.937E-02
0.227E+02 -.189E+03 0.112E+03 -.271E+02 0.194E+03 -.114E+03 0.439E+01 -.479E+01 0.189E+01 0.700E-02 -.850E-02 0.364E-02
-.625E+02 -.119E+03 -.171E+03 0.640E+02 0.126E+03 0.175E+03 -.155E+01 -.492E+01 -.300E+01 0.212E-04 -.984E-02 -.618E-02
-.162E+03 0.788E+02 0.673E+02 0.169E+03 -.788E+02 -.684E+02 -.675E+01 0.212E+00 0.183E+01 0.894E-02 0.543E-02 0.376E-02
0.196E+03 -.900E+02 -.239E+02 -.199E+03 0.965E+02 0.233E+02 0.522E+01 -.423E+01 -.824E+00 -.391E-03 -.876E-02 0.607E-02
-.883E+01 -.762E+02 -.105E+02 0.104E+02 0.805E+02 0.123E+02 -.731E+00 -.486E+01 -.203E+01 0.107E-02 -.950E-03 0.801E-03
0.545E+02 -.342E+02 0.621E+01 -.604E+02 0.333E+02 -.425E+01 0.573E+01 0.140E+01 -.228E+01 0.797E-03 -.161E-02 0.908E-03
0.129E+02 -.284E+02 0.761E+02 -.131E+02 0.288E+02 -.816E+02 0.110E+01 -.619E+00 0.537E+01 0.780E-03 -.974E-03 -.653E-04
0.331E+02 -.608E+02 -.235E+02 -.365E+02 0.641E+02 0.224E+02 0.377E+01 -.351E+01 0.125E+01 -.371E-04 -.155E-02 -.668E-03
-.660E+02 -.416E+02 -.120E+02 0.701E+02 0.435E+02 0.108E+02 -.459E+01 -.234E+01 0.128E+01 0.807E-03 -.111E-02 -.721E-03
-.632E+01 -.986E+01 -.722E+02 0.620E+01 0.919E+01 0.757E+02 0.193E-01 -.103E+00 -.492E+01 0.303E-03 -.111E-02 -.441E-03
-.447E+02 -.335E+02 0.479E+02 0.461E+02 0.383E+02 -.508E+02 -.144E+01 -.477E+01 0.295E+01 0.121E-02 0.176E-02 0.422E-03
-.343E+02 0.568E+02 0.400E+02 0.351E+02 -.610E+02 -.427E+02 -.157E+01 0.446E+01 0.293E+01 0.185E-02 0.720E-04 0.152E-03
-.574E+02 0.192E+02 -.426E+02 0.598E+02 -.193E+02 0.471E+02 -.276E+01 0.120E+00 -.480E+01 0.137E-02 0.105E-02 0.203E-02
0.106E+02 -.603E+02 -.421E+02 -.924E+01 0.629E+02 0.443E+02 -.268E+01 -.345E+01 -.226E+01 0.584E-03 -.133E-02 0.154E-02
0.724E+02 -.109E+02 -.307E+02 -.788E+02 0.101E+02 0.341E+02 0.555E+01 -.498E+00 -.263E+01 -.994E-03 -.125E-02 0.122E-02
0.449E+02 -.303E+02 0.566E+02 -.458E+02 0.311E+02 -.593E+02 0.666E+00 -.174E+01 0.429E+01 -.816E-03 -.946E-03 0.558E-04
0.323E+02 0.390E+02 0.440E+02 -.324E+02 -.391E+02 -.442E+02 0.295E+00 0.208E+00 0.275E+00 -.129E-02 0.645E-03 -.169E-05
-----------------------------------------------------------------------------------------------
0.533E+01 -.538E+02 0.321E+01 -.142E-13 0.284E-13 -.568E-13 -.537E+01 0.538E+02 -.326E+01 0.283E-01 -.196E-01 0.513E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25502 5.99346 5.02594 -0.160684 0.076868 -0.602801
5.83591 7.37808 4.22981 -0.085637 -0.359183 0.264396
5.85492 5.95202 6.60968 -0.118382 -0.230393 -0.862705
5.80256 4.54479 4.13428 0.488491 1.054892 0.599366
3.55623 5.97836 4.99196 0.424715 -0.363551 0.161084
4.96859 8.46213 3.80533 -0.043362 0.368732 0.012614
6.07119 7.19082 7.28653 0.000024 1.535384 0.767330
7.30920 4.49668 3.82221 -0.347803 0.209446 0.655094
2.74388 7.15872 5.06573 2.016114 2.236682 -1.391796
5.16690 9.47171 4.24251 0.808476 -0.583973 -0.172202
4.01150 8.21994 4.19205 -0.255326 0.502560 -0.323511
4.78658 8.56773 2.72146 0.850420 -0.270011 -0.105031
5.26850 7.91870 7.00632 0.371647 -0.158443 0.213855
7.04672 7.67214 7.00793 -0.462087 -0.441456 -0.002123
6.05958 7.16957 8.43846 -0.106211 -0.779381 -1.422237
7.57756 5.40091 3.26375 -0.041906 0.009156 -0.041789
7.59214 3.59706 3.23700 -0.749966 0.210327 0.220923
7.85581 4.47612 4.78936 -0.292985 -0.002085 -0.325564
3.37900 7.96463 5.58880 -1.319033 -0.812999 -0.102738
1.78529 7.18467 5.53667 -0.873095 -1.267502 0.755534
2.58783 7.59821 3.98913 -0.269295 -0.998064 1.596331
4.86881 3.90120 3.13094 0.165883 0.062995 0.105972
-----------------------------------------------------------------------------------
total drift: -0.010198 0.012063 -0.000637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0547692099 eV
energy without entropy= -113.9987154596 energy(sigma->0) = -114.03608463
d Force = 0.2538546E-01[-0.120E-02, 0.520E-01] d Energy = 0.2557177E-01-0.186E-03
d Force =-0.2408954E+02[-0.242E+02,-0.240E+02] d Ewald =-0.2408903E+02-0.512E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7892173E+00 (-0.3189252E+02)
number of electron 57.0000076 magnetization
augmentation part 3.0489259 magnetization
free energy = -0.113265542719E+03 energy without entropy= -0.113209305955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9351050E+00 (-0.1073744E+01)
number of electron 57.0000078 magnetization
augmentation part 3.0971074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9021
0.9021
free energy = -0.114200647731E+03 energy without entropy= -0.114144426415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1343439E+00 (-0.3078266E-01)
number of electron 57.0000076 magnetization
augmentation part 3.0662244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
0.9952 1.6274
free energy = -0.114066303812E+03 energy without entropy= -0.114010102232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2802556E-01 (-0.2150233E-01)
number of electron 57.0000075 magnetization
augmentation part 3.0474603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
0.9460 1.5115 1.5115
free energy = -0.114038278247E+03 energy without entropy= -0.113982090221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.9673730E-03 (-0.3660681E-02)
number of electron 57.0000075 magnetization
augmentation part 3.0529889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
2.3611 1.1179 1.1179 0.8121
free energy = -0.114039245620E+03 energy without entropy= -0.113983061285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3370734E-03 (-0.6107420E-03)
number of electron 57.0000075 magnetization
augmentation part 3.0528401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
2.2600 0.9721 0.9721 1.1501 1.1501
free energy = -0.114039582693E+03 energy without entropy= -0.113983403852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2341207E-04 (-0.9890704E-04)
number of electron 57.0000075 magnetization
augmentation part 3.0514250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.4784 1.5559 1.4677 1.0204 1.0204 0.7676
free energy = -0.114039606105E+03 energy without entropy= -0.113983427929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2258248E-03 (-0.3436348E-04)
number of electron 57.0000075 magnetization
augmentation part 3.0513143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
2.5643 1.5791 1.5791 1.0078 1.0078 0.9490 0.8438
free energy = -0.114039831930E+03 energy without entropy= -0.113983655266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1424317E-03 (-0.1932894E-04)
number of electron 57.0000075 magnetization
augmentation part 3.0519408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.6467 2.1413 1.2539 1.2539 1.0440 1.0440 0.9505 0.7652
free energy = -0.114039974362E+03 energy without entropy= -0.113983798541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2966654E-03 (-0.1408266E-04)
number of electron 57.0000075 magnetization
augmentation part 3.0523541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
3.1750 2.3757 1.4507 1.4507 1.0354 1.0354 0.9265 0.9265 0.7792
free energy = -0.114040271027E+03 energy without entropy= -0.113984095763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1785942E-03 (-0.5666190E-05)
number of electron 57.0000075 magnetization
augmentation part 3.0521269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
4.1223 2.4496 1.7290 1.3249 1.0669 1.0669 0.9874 0.9874 0.8580 0.8580
free energy = -0.114040449621E+03 energy without entropy= -0.113984274884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1206861E-03 (-0.5135420E-05)
number of electron 57.0000075 magnetization
augmentation part 3.0516858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
4.5203 2.5770 1.7896 1.4994 1.0838 1.0838 1.0047 1.0047 0.7856 0.9297
0.9297
free energy = -0.114040570307E+03 energy without entropy= -0.113984396054E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4803433E-04 (-0.9978024E-06)
number of electron 57.0000075 magnetization
augmentation part 3.0518048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
5.4417 2.6538 2.2193 1.4592 1.4592 1.0622 1.0622 1.0100 1.0100 1.0229
0.8138 0.8138
free energy = -0.114040618342E+03 energy without entropy= -0.113984444167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5135022E-04 (-0.5747678E-06)
number of electron 57.0000075 magnetization
augmentation part 3.0518173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7392
6.4047 2.9336 2.3924 1.6678 1.4536 1.0533 1.0533 1.0140 1.0140 0.9747
0.9747 0.8173 0.8562
free energy = -0.114040669692E+03 energy without entropy= -0.113984495618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1665704E-04 (-0.1552435E-06)
number of electron 57.0000075 magnetization
augmentation part 3.0518261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
6.8157 2.9781 2.4784 1.7971 1.0807 1.0807 1.3385 1.3385 1.2393 1.0389
1.0389 0.7992 0.9272 0.8821
free energy = -0.114040686349E+03 energy without entropy= -0.113984512371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.8758875E-05 (-0.1139199E-06)
number of electron 57.0000075 magnetization
augmentation part 3.0518261 magnetization
free energy = -0.114040695108E+03 energy without entropy= -0.113984521266E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.4289 2 -79.7762 3 -79.6057 4 -80.2632 5 -79.8788
6 -58.7922 7 -59.0547 8 -59.0831 9 -59.3991 10 -41.3276
11 -41.8222 12 -41.2170 13 -41.5902 14 -41.3072 15 -41.4477
16 -41.1714 17 -41.2154 18 -41.4489 19 -42.2948 20 -40.7178
21 -41.9923 22 -39.0811
E-fermi : -2.0693 XC(G=0): -2.5468 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2039 2.00000
2 -24.1790 2.00000
3 -24.0239 2.00000
4 -23.9059 2.00000
5 -17.2760 2.00000
6 -16.3680 2.00000
7 -16.1786 2.00000
8 -16.0602 2.00000
9 -12.8921 2.00000
10 -11.4494 2.00000
11 -11.3047 2.00000
12 -11.1877 2.00000
13 -10.5510 2.00000
14 -10.4178 2.00000
15 -10.2156 2.00000
16 -10.1118 2.00000
17 -9.9640 2.00000
18 -9.8329 2.00000
19 -9.6981 2.00000
20 -8.7226 2.00000
21 -7.9633 2.00000
22 -7.7288 2.00000
23 -7.3125 2.00000
24 -6.8119 2.00000
25 -6.6543 2.00000
26 -6.0465 2.00000
27 -5.9062 2.00000
28 -5.6432 2.00000
29 -2.0600 0.92105
30 -0.3195 -0.00000
31 0.4186 -0.00000
32 0.6141 -0.00000
33 0.8948 -0.00000
34 1.0310 -0.00000
35 1.0965 -0.00000
36 1.4105 -0.00000
37 1.5313 -0.00000
38 1.6538 -0.00000
39 1.9341 -0.00000
40 2.0282 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2046 2.00000
2 -24.1794 2.00000
3 -24.0243 2.00000
4 -23.9062 2.00000
5 -17.2761 2.00000
6 -16.3684 2.00000
7 -16.1786 2.00000
8 -16.0608 2.00000
9 -12.8925 2.00000
10 -11.4500 2.00000
11 -11.3040 2.00000
12 -11.1873 2.00000
13 -10.5516 2.00000
14 -10.4201 2.00000
15 -10.2166 2.00000
16 -10.1125 2.00000
17 -9.9643 2.00000
18 -9.8336 2.00000
19 -9.6985 2.00000
20 -8.7240 2.00000
21 -7.9654 2.00000
22 -7.7286 2.00000
23 -7.3132 2.00000
24 -6.8131 2.00000
25 -6.6552 2.00000
26 -6.0478 2.00000
27 -5.9078 2.00000
28 -5.6421 2.00000
29 -2.0647 0.96104
30 -0.0132 -0.00000
31 0.0473 -0.00000
32 0.4231 -0.00000
33 1.0190 -0.00000
34 1.1181 -0.00000
35 1.2707 -0.00000
36 1.3487 -0.00000
37 1.5391 -0.00000
38 1.6669 -0.00000
39 1.8281 -0.00000
40 1.8976 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2044 2.00000
2 -24.1795 2.00000
3 -24.0242 2.00000
4 -23.9064 2.00000
5 -17.2761 2.00000
6 -16.3684 2.00000
7 -16.1790 2.00000
8 -16.0604 2.00000
9 -12.8926 2.00000
10 -11.4508 2.00000
11 -11.3054 2.00000
12 -11.1881 2.00000
13 -10.5518 2.00000
14 -10.4165 2.00000
15 -10.2166 2.00000
16 -10.1121 2.00000
17 -9.9641 2.00000
18 -9.8328 2.00000
19 -9.6998 2.00000
20 -8.7227 2.00000
21 -7.9641 2.00000
22 -7.7300 2.00000
23 -7.3132 2.00000
24 -6.8131 2.00000
25 -6.6554 2.00000
26 -6.0465 2.00000
27 -5.9075 2.00000
28 -5.6440 2.00000
29 -2.0762 1.05860
30 -0.1887 -0.00000
31 0.2676 -0.00000
32 0.5026 -0.00000
33 0.9132 -0.00000
34 0.9657 -0.00000
35 1.2708 -0.00000
36 1.3885 -0.00000
37 1.5184 -0.00000
38 1.6842 -0.00000
39 1.7383 -0.00000
40 2.0502 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2045 2.00000
2 -24.1794 2.00000
3 -24.0243 2.00000
4 -23.9063 2.00000
5 -17.2762 2.00000
6 -16.3684 2.00000
7 -16.1788 2.00000
8 -16.0606 2.00000
9 -12.8924 2.00000
10 -11.4499 2.00000
11 -11.3049 2.00000
12 -11.1882 2.00000
13 -10.5519 2.00000
14 -10.4185 2.00000
15 -10.2162 2.00000
16 -10.1095 2.00000
17 -9.9643 2.00000
18 -9.8339 2.00000
19 -9.7019 2.00000
20 -8.7232 2.00000
21 -7.9641 2.00000
22 -7.7293 2.00000
23 -7.3129 2.00000
24 -6.8115 2.00000
25 -6.6559 2.00000
26 -6.0475 2.00000
27 -5.9087 2.00000
28 -5.6443 2.00000
29 -2.0597 0.91901
30 -0.0765 -0.00000
31 0.1830 -0.00000
32 0.4932 -0.00000
33 0.7639 -0.00000
34 1.1559 -0.00000
35 1.2441 -0.00000
36 1.3175 -0.00000
37 1.4821 -0.00000
38 1.6874 -0.00000
39 1.7485 -0.00000
40 1.8957 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2044 2.00000
2 -24.1793 2.00000
3 -24.0244 2.00000
4 -23.9063 2.00000
5 -17.2761 2.00000
6 -16.3685 2.00000
7 -16.1788 2.00000
8 -16.0607 2.00000
9 -12.8927 2.00000
10 -11.4508 2.00000
11 -11.3042 2.00000
12 -11.1871 2.00000
13 -10.5520 2.00000
14 -10.4187 2.00000
15 -10.2166 2.00000
16 -10.1121 2.00000
17 -9.9639 2.00000
18 -9.8329 2.00000
19 -9.6997 2.00000
20 -8.7231 2.00000
21 -7.9652 2.00000
22 -7.7289 2.00000
23 -7.3129 2.00000
24 -6.8132 2.00000
25 -6.6553 2.00000
26 -6.0467 2.00000
27 -5.9077 2.00000
28 -5.6416 2.00000
29 -2.0801 1.09153
30 0.0470 -0.00000
31 0.2220 -0.00000
32 0.3219 -0.00000
33 0.6558 -0.00000
34 1.0378 -0.00000
35 1.2685 -0.00000
36 1.4834 -0.00000
37 1.5537 -0.00000
38 1.6541 -0.00000
39 1.8568 -0.00000
40 1.9553 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2044 2.00000
2 -24.1795 2.00000
3 -24.0244 2.00000
4 -23.9062 2.00000
5 -17.2761 2.00000
6 -16.3685 2.00000
7 -16.1789 2.00000
8 -16.0604 2.00000
9 -12.8925 2.00000
10 -11.4509 2.00000
11 -11.3052 2.00000
12 -11.1878 2.00000
13 -10.5523 2.00000
14 -10.4168 2.00000
15 -10.2165 2.00000
16 -10.1094 2.00000
17 -9.9640 2.00000
18 -9.8331 2.00000
19 -9.7029 2.00000
20 -8.7227 2.00000
21 -7.9640 2.00000
22 -7.7295 2.00000
23 -7.3126 2.00000
24 -6.8113 2.00000
25 -6.6563 2.00000
26 -6.0460 2.00000
27 -5.9086 2.00000
28 -5.6440 2.00000
29 -2.0730 1.03152
30 0.0415 -0.00000
31 0.3204 -0.00000
32 0.3976 -0.00000
33 0.4956 -0.00000
34 0.9490 -0.00000
35 1.1936 -0.00000
36 1.4040 -0.00000
37 1.6200 -0.00000
38 1.7192 -0.00000
39 1.8158 -0.00000
40 1.9365 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2044 2.00000
2 -24.1794 2.00000
3 -24.0243 2.00000
4 -23.9063 2.00000
5 -17.2760 2.00000
6 -16.3685 2.00000
7 -16.1786 2.00000
8 -16.0608 2.00000
9 -12.8924 2.00000
10 -11.4501 2.00000
11 -11.3038 2.00000
12 -11.1871 2.00000
13 -10.5519 2.00000
14 -10.4204 2.00000
15 -10.2164 2.00000
16 -10.1095 2.00000
17 -9.9641 2.00000
18 -9.8338 2.00000
19 -9.7016 2.00000
20 -8.7240 2.00000
21 -7.9651 2.00000
22 -7.7283 2.00000
23 -7.3127 2.00000
24 -6.8116 2.00000
25 -6.6559 2.00000
26 -6.0474 2.00000
27 -5.9090 2.00000
28 -5.6424 2.00000
29 -2.0639 0.95426
30 0.1207 -0.00000
31 0.3400 -0.00000
32 0.3855 -0.00000
33 0.6108 -0.00000
34 0.6474 -0.00000
35 1.2429 -0.00000
36 1.3517 -0.00000
37 1.6324 -0.00000
38 1.7120 -0.00000
39 1.8812 -0.00000
40 2.0030 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2042 2.00000
2 -24.1790 2.00000
3 -24.0239 2.00000
4 -23.9059 2.00000
5 -17.2758 2.00000
6 -16.3684 2.00000
7 -16.1785 2.00000
8 -16.0605 2.00000
9 -12.8923 2.00000
10 -11.4506 2.00000
11 -11.3037 2.00000
12 -11.1866 2.00000
13 -10.5519 2.00000
14 -10.4185 2.00000
15 -10.2161 2.00000
16 -10.1088 2.00000
17 -9.9633 2.00000
18 -9.8329 2.00000
19 -9.7023 2.00000
20 -8.7227 2.00000
21 -7.9646 2.00000
22 -7.7283 2.00000
23 -7.3119 2.00000
24 -6.8110 2.00000
25 -6.6553 2.00000
26 -6.0455 2.00000
27 -5.9081 2.00000
28 -5.6408 2.00000
29 -2.0768 1.06298
30 0.1733 -0.00000
31 0.3610 -0.00000
32 0.4699 -0.00000
33 0.6171 -0.00000
34 0.7729 -0.00000
35 0.8743 -0.00000
36 1.2362 -0.00000
37 1.3515 -0.00000
38 1.5111 -0.00000
39 1.8556 -0.00000
40 1.9796 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.362 -0.012 -0.002 0.000 -0.023 -0.004 0.001
27.362 38.190 -0.017 -0.003 0.001 -0.032 -0.005 0.001
-0.012 -0.017 4.353 -0.002 0.002 8.120 -0.003 0.003
-0.002 -0.003 -0.002 4.351 0.000 -0.003 8.116 0.000
0.000 0.001 0.002 0.000 4.354 0.003 0.000 8.122
-0.023 -0.032 8.120 -0.003 0.003 15.157 -0.005 0.006
-0.004 -0.005 -0.003 8.116 0.000 -0.005 15.150 0.000
0.001 0.001 0.003 0.000 8.122 0.006 0.000 15.160
total augmentation occupancy for first ion, spin component: 1
14.594 -7.882 1.189 0.280 -0.358 -0.481 -0.113 0.135
-7.882 4.430 -0.639 -0.146 0.202 0.263 0.062 -0.074
1.189 -0.639 6.148 -0.558 0.333 -2.043 0.219 -0.148
0.280 -0.146 -0.558 6.555 0.270 0.218 -2.167 -0.099
-0.358 0.202 0.333 0.270 6.895 -0.148 -0.098 -2.316
-0.481 0.263 -2.043 0.218 -0.148 0.704 -0.084 0.059
-0.113 0.062 0.219 -2.167 -0.098 -0.084 0.743 0.037
0.135 -0.074 -0.148 -0.099 -2.316 0.059 0.037 0.805
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 798.88660 801.67238 272.35083 -408.67000 137.15702 22.49818
Hartree 1488.90899 1493.79806 1113.13773 -285.34784 101.00422 3.84227
E(xc) -233.49396 -233.39781 -233.92544 -0.24029 0.23568 0.05485
Local -2906.93826 -2907.52505 -2022.48123 679.68731 -231.72200 -20.66199
n-local -114.88033 -114.84274 -119.24485 -3.94887 0.98863 1.14813
augment 21.75885 21.25575 23.33596 1.22660 -0.62307 -0.29911
Kinetic 931.89338 922.51719 953.44466 24.22604 -11.03094 -5.60751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6171933 -4.2746721 -1.1348160 6.9329452 -3.9904675 0.9748335
in kB -2.5910305 -6.8487828 -1.8181765 11.1078076 -6.3934365 1.5618561
external PRESSURE = -3.7526633 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.290E+01 0.747E+02 -.117E+01 0.181E+01 -.678E+02 0.268E+01 0.187E+01 -.853E+01 -.207E+01 0.425E-04 0.359E-04 -.825E-03
-.201E+03 -.129E+03 0.127E+03 0.232E+03 0.131E+03 -.132E+03 -.298E+02 0.204E+01 0.311E+01 0.924E-03 0.760E-03 -.799E-03
-.840E+02 0.160E+03 -.232E+03 0.917E+02 -.190E+03 0.247E+03 -.647E+01 0.302E+02 -.125E+02 0.497E-03 0.137E-03 0.599E-03
0.330E+02 0.232E+03 0.877E+02 -.500E+02 -.252E+03 -.922E+02 0.183E+02 0.197E+02 0.439E+01 -.415E-04 -.694E-03 -.844E-03
0.237E+03 0.188E+03 -.690E+01 -.253E+03 -.218E+03 0.539E+01 0.127E+02 0.312E+02 0.138E+01 -.865E-03 -.317E-03 -.309E-03
0.709E+01 -.194E+03 0.119E+03 -.106E+02 0.199E+03 -.121E+03 0.322E+01 -.580E+01 0.234E+01 0.443E-03 -.492E-03 0.117E-03
-.632E+02 -.108E+03 -.175E+03 0.646E+02 0.113E+03 0.177E+03 -.152E+01 -.535E+01 -.393E+01 0.353E-03 0.635E-03 0.388E-03
-.166E+03 0.878E+02 0.727E+02 0.173E+03 -.879E+02 -.744E+02 -.708E+01 0.576E+00 0.136E+01 -.393E-03 -.484E-04 -.803E-04
0.205E+03 -.860E+02 -.217E+02 -.210E+03 0.902E+02 0.223E+02 0.249E+01 -.662E+01 0.113E+01 -.138E-03 -.236E-03 0.895E-05
-.103E+02 -.776E+02 -.106E+02 0.122E+02 0.825E+02 0.128E+02 -.735E+00 -.510E+01 -.220E+01 0.511E-04 0.655E-04 0.205E-04
0.568E+02 -.381E+02 0.886E+01 -.633E+02 0.374E+02 -.691E+01 0.589E+01 0.115E+01 -.210E+01 -.376E-04 -.549E-05 -.999E-05
0.118E+02 -.283E+02 0.766E+02 -.119E+02 0.285E+02 -.819E+02 0.114E+01 -.541E+00 0.531E+01 0.590E-05 -.334E-05 -.982E-04
0.345E+02 -.624E+02 -.247E+02 -.391E+02 0.668E+02 0.233E+02 0.425E+01 -.379E+01 0.146E+01 0.349E-05 0.880E-04 0.360E-04
-.686E+02 -.408E+02 -.126E+02 0.738E+02 0.430E+02 0.110E+02 -.504E+01 -.227E+01 0.149E+01 0.112E-03 0.764E-04 0.211E-04
-.661E+01 -.587E+01 -.760E+02 0.644E+01 0.471E+01 0.817E+02 0.341E-01 0.325E+00 -.570E+01 0.501E-04 0.738E-04 0.356E-04
-.461E+02 -.317E+02 0.496E+02 0.474E+02 0.358E+02 -.523E+02 -.143E+01 -.447E+01 0.298E+01 -.186E-04 0.630E-04 -.233E-04
-.329E+02 0.570E+02 0.404E+02 0.333E+02 -.607E+02 -.428E+02 -.141E+01 0.426E+01 0.287E+01 -.439E-04 -.670E-04 -.464E-04
-.598E+02 0.212E+02 -.428E+02 0.630E+02 -.214E+02 0.482E+02 -.303E+01 0.229E+00 -.507E+01 0.140E-04 0.123E-04 0.121E-04
0.137E+02 -.638E+02 -.478E+02 -.102E+02 0.697E+02 0.524E+02 -.292E+01 -.454E+01 -.369E+01 -.219E-04 0.729E-04 0.836E-04
0.659E+02 -.532E+01 -.284E+02 -.674E+02 0.441E+01 0.294E+02 0.374E+01 0.860E-01 -.183E+01 -.119E-03 0.136E-04 0.786E-04
0.513E+02 -.300E+02 0.598E+02 -.532E+02 0.321E+02 -.663E+02 0.168E+01 -.200E+01 0.563E+01 -.496E-04 0.179E-04 -.708E-04
0.298E+02 0.403E+02 0.431E+02 -.300E+02 -.404E+02 -.433E+02 0.174E+00 0.143E+00 0.155E+00 0.111E-03 0.839E-05 0.483E-04
-----------------------------------------------------------------------------------------------
0.398E+01 -.409E+02 0.549E+01 -.163E-12 -.277E-12 -.270E-12 -.398E+01 0.409E+02 -.547E+01 0.879E-03 0.196E-03 -.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24064 6.01538 5.01562 0.777952 -1.556256 -0.562956
5.77077 7.30482 4.28158 1.161294 3.522966 -1.939211
5.82634 5.98293 6.50079 1.174339 0.605855 2.731782
5.80214 4.63866 4.18831 1.251239 -0.340699 -0.157973
3.65589 5.99888 4.99352 -3.347942 0.512758 -0.128002
5.01413 8.46514 3.79585 -0.278720 -0.596052 -0.085028
6.06554 7.22412 7.29149 -0.056447 -0.702616 -1.132919
7.28844 4.51144 3.84848 -0.756124 0.436948 -0.358328
2.81671 7.19905 5.03205 -2.792167 -2.418271 1.713203
5.21093 9.45221 4.23850 1.126055 -0.202394 0.015096
4.03839 8.26828 4.14911 -0.635468 0.479026 -0.157535
4.82879 8.55549 2.70669 1.076446 -0.314606 0.025914
5.28142 7.91803 7.01822 -0.322235 0.607656 0.019023
7.03210 7.65439 7.00535 0.101816 -0.029037 -0.112376
6.05246 7.12550 8.38448 -0.136182 -0.829691 -0.087087
7.57574 5.40663 3.25738 -0.088198 -0.293149 0.262548
7.55122 3.59859 3.24428 -0.980526 0.500850 0.477539
7.84210 4.47362 4.78326 0.087335 0.049817 0.320015
3.30438 7.92905 5.60453 0.617456 1.360610 0.964141
1.73715 7.11852 5.57722 2.208447 -0.828640 -0.857395
2.55696 7.54882 4.05566 -0.170690 0.052894 -0.918580
4.89148 3.90810 3.14350 -0.017682 -0.017968 -0.031873
-----------------------------------------------------------------------------------
total drift: 0.003332 0.006050 0.024663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.0406951078 eV
energy without entropy= -113.9845212664 energy(sigma->0) = -114.02197049
d Force =-0.7556926E-01[-0.157E+01, 0.142E+01] d Energy =-0.1407410E-01-0.615E-01
d Force =-0.1453250E+03[-0.153E+03,-0.138E+03] d Ewald =-0.1451209E+03-0.204E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.014074 1 .order 0.075569 -1.421928 1.573066
(g-gl).g = 0.163E+01 g.g = 0.162E+01 gl.gl = 0.234E+01
g(Force) = 0.162E+01 g(Stress)= 0.000E+00 ortho =-0.814E-02
gamma = 0.69372
trial = 0.88242
opt step = 0.44612 (harmonic = 0.41894) maximal distance =0.05038223
next E = -114.422153 (d E = -0.36738)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2334320E+00 (-0.7843106E+01)
number of electron 57.0000010 magnetization
augmentation part 3.0129699 magnetization
free energy = -0.114274118396E+03 energy without entropy= -0.114218040128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1780148E+00 (-0.2300837E+00)
number of electron 57.0000009 magnetization
augmentation part 3.0267533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
1.0110
free energy = -0.114452133187E+03 energy without entropy= -0.114396023137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2696269E-01 (-0.5861981E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0209033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0197 2.0951
free energy = -0.114425170499E+03 energy without entropy= -0.114369061343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4880292E-02 (-0.5393952E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0136479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
2.0164 1.0548 1.0548
free energy = -0.114420290207E+03 energy without entropy= -0.114364179853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3946967E-03 (-0.1252872E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0188467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.2701 1.0978 1.0978 0.6357
free energy = -0.114420684903E+03 energy without entropy= -0.114364569523E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1666742E-03 (-0.8361207E-04)
number of electron 57.0000010 magnetization
augmentation part 3.0185431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
2.2850 1.3117 1.1578 0.9103 0.9103
free energy = -0.114420851577E+03 energy without entropy= -0.114364735482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1194129E-03 (-0.1643068E-04)
number of electron 57.0000010 magnetization
augmentation part 3.0185025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
2.5491 1.4861 1.4861 0.8846 0.8991 0.8991
free energy = -0.114420970990E+03 energy without entropy= -0.114364854789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1735499E-03 (-0.1866073E-04)
number of electron 57.0000010 magnetization
augmentation part 3.0177167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
2.6388 1.6202 1.6202 0.8912 0.8912 0.8989 0.8989
free energy = -0.114421144540E+03 energy without entropy= -0.114365028726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1173950E-03 (-0.8672907E-05)
number of electron 57.0000010 magnetization
augmentation part 3.0179888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.7787 1.7693 1.7693 0.9866 0.9866 0.9604 0.9604 0.8878
free energy = -0.114421261935E+03 energy without entropy= -0.114365145860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1401754E-03 (-0.5026818E-05)
number of electron 57.0000010 magnetization
augmentation part 3.0182135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
2.8699 2.2332 1.4857 1.4857 0.9720 0.9720 1.0086 0.8541 0.8541
free energy = -0.114421402111E+03 energy without entropy= -0.114365286074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.6747303E-04 (-0.1428788E-05)
number of electron 57.0000010 magnetization
augmentation part 3.0182362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
3.0935 2.5751 1.6252 1.6252 1.0301 1.0301 0.9738 0.9738 0.8640 0.8640
free energy = -0.114421469584E+03 energy without entropy= -0.114365353700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.6441627E-04 (-0.1869194E-05)
number of electron 57.0000010 magnetization
augmentation part 3.0181136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
4.5078 2.6034 1.5444 1.5214 1.5214 1.0328 1.0328 1.1142 0.9156 0.9156
0.8455
free energy = -0.114421534000E+03 energy without entropy= -0.114365418340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3047186E-04 (-0.5184212E-06)
number of electron 57.0000010 magnetization
augmentation part 3.0180951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6990
5.6663 2.5806 2.0433 1.6256 1.6256 1.0397 1.0397 1.0125 1.0125 1.0300
0.8562 0.8562
free energy = -0.114421564472E+03 energy without entropy= -0.114365448824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1582111E-04 (-0.2533389E-06)
number of electron 57.0000010 magnetization
augmentation part 3.0181110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
6.5864 2.4575 2.4575 2.1198 1.4221 1.4221 1.0363 1.0363 1.0804 0.9533
0.9533 0.8731 0.8731
free energy = -0.114421580293E+03 energy without entropy= -0.114365464568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.8748475E-05 (-0.1332903E-06)
number of electron 57.0000010 magnetization
augmentation part 3.0181110 magnetization
free energy = -0.114421589041E+03 energy without entropy= -0.114365473243E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.9396 2 -79.7799 3 -79.7776 4 -80.4263 5 -79.9113
6 -58.7024 7 -59.0693 8 -59.1190 9 -59.3615 10 -41.1543
11 -41.7579 12 -41.1428 13 -41.3674 14 -41.1357 15 -41.1714
16 -41.2832 17 -41.3283 18 -41.4044 19 -41.7569 20 -41.2101
21 -41.4696 22 -39.2372
E-fermi : -2.0996 XC(G=0): -2.5506 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0709 2.00000
2 -24.2278 2.00000
3 -24.0588 2.00000
4 -24.0255 2.00000
5 -17.0847 2.00000
6 -16.2601 2.00000
7 -16.1019 2.00000
8 -15.9000 2.00000
9 -12.9663 2.00000
10 -11.3930 2.00000
11 -11.3526 2.00000
12 -11.1182 2.00000
13 -10.5357 2.00000
14 -10.3500 2.00000
15 -10.2560 2.00000
16 -10.0564 2.00000
17 -9.9009 2.00000
18 -9.8411 2.00000
19 -9.6260 2.00000
20 -8.8643 2.00000
21 -8.1360 2.00000
22 -7.6982 2.00000
23 -7.1840 2.00000
24 -6.7033 2.00000
25 -6.6247 2.00000
26 -6.0728 2.00000
27 -5.8783 2.00000
28 -5.6655 2.00000
29 -2.0891 0.91078
30 -0.3030 -0.00000
31 0.3136 -0.00000
32 0.6064 -0.00000
33 0.9139 -0.00000
34 1.0376 -0.00000
35 1.0856 -0.00000
36 1.3847 -0.00000
37 1.4776 -0.00000
38 1.6816 -0.00000
39 1.9555 -0.00000
40 2.0724 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0715 2.00000
2 -24.2282 2.00000
3 -24.0592 2.00000
4 -24.0258 2.00000
5 -17.0848 2.00000
6 -16.2606 2.00000
7 -16.1021 2.00000
8 -15.9005 2.00000
9 -12.9666 2.00000
10 -11.3927 2.00000
11 -11.3529 2.00000
12 -11.1174 2.00000
13 -10.5371 2.00000
14 -10.3510 2.00000
15 -10.2577 2.00000
16 -10.0568 2.00000
17 -9.9011 2.00000
18 -9.8418 2.00000
19 -9.6265 2.00000
20 -8.8659 2.00000
21 -8.1372 2.00000
22 -7.6984 2.00000
23 -7.1845 2.00000
24 -6.7037 2.00000
25 -6.6262 2.00000
26 -6.0741 2.00000
27 -5.8802 2.00000
28 -5.6646 2.00000
29 -2.0948 0.95895
30 -0.0023 -0.00000
31 0.0520 -0.00000
32 0.3188 -0.00000
33 1.0379 -0.00000
34 1.1423 -0.00000
35 1.2931 -0.00000
36 1.3553 -0.00000
37 1.5367 -0.00000
38 1.6684 -0.00000
39 1.7656 -0.00000
40 1.8508 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0713 2.00000
2 -24.2283 2.00000
3 -24.0593 2.00000
4 -24.0259 2.00000
5 -17.0848 2.00000
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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2 -24.2282 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.0592 2.00000
4 -24.0259 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.0712 2.00000
2 -24.2277 2.00000
3 -24.0588 2.00000
4 -24.0255 2.00000
5 -17.0845 2.00000
6 -16.2605 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.637 27.404 -0.013 -0.001 0.001 -0.024 -0.002 0.002
27.404 38.250 -0.018 -0.002 0.002 -0.033 -0.003 0.003
-0.013 -0.018 4.347 -0.001 0.001 8.111 -0.001 0.002
-0.001 -0.002 -0.001 4.345 -0.000 -0.001 8.107 -0.000
0.001 0.002 0.001 -0.000 4.348 0.002 -0.000 8.112
-0.024 -0.033 8.111 -0.001 0.002 15.142 -0.002 0.004
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0.002 0.003 0.002 -0.000 8.112 0.004 -0.000 15.144
total augmentation occupancy for first ion, spin component: 1
11.887 -6.265 0.811 0.277 -0.264 -0.325 -0.109 0.094
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0.811 -0.411 5.114 -0.391 0.239 -1.647 0.154 -0.111
0.277 -0.147 -0.391 5.549 0.244 0.153 -1.784 -0.089
-0.264 0.151 0.239 0.244 5.686 -0.111 -0.088 -1.856
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0.094 -0.049 -0.111 -0.089 -1.856 0.043 0.033 0.631
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.16854 780.88347 236.27675 -394.51290 138.39769 17.24736
Hartree 1469.22507 1468.15948 1086.03187 -273.18930 97.05336 3.12932
E(xc) -232.53856 -232.46980 -233.03598 -0.21731 0.23268 0.06869
Local -2869.25507 -2860.29339 -1961.86943 653.33058 -227.95436 -16.37467
n-local -115.40526 -115.28680 -119.37848 -3.88501 1.27965 1.18949
augment 21.55463 21.12282 23.24309 1.17882 -0.66327 -0.29757
Kinetic 926.66826 918.25553 949.94491 22.74154 -11.28105 -5.77805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3348525 -7.3811598 -6.5397394 5.4464263 -2.9352965 -0.8154216
in kB -8.5473798 -11.8259269 -10.4778222 8.7261407 -4.7028655 -1.3064500
external PRESSURE = -10.2837096 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+01 0.694E+02 -.177E+01 0.224E+01 -.633E+02 0.300E+01 0.107E+01 -.668E+01 -.184E+01 -.935E-04 0.309E-03 -.538E-04
-.201E+03 -.116E+03 0.119E+03 0.233E+03 0.115E+03 -.124E+03 -.316E+02 0.189E+01 0.375E+01 -.434E-03 -.543E-03 0.551E-03
-.769E+02 0.166E+03 -.216E+03 0.833E+02 -.198E+03 0.229E+03 -.590E+01 0.321E+02 -.125E+02 -.257E-03 0.487E-03 -.409E-03
0.392E+02 0.222E+03 0.822E+02 -.565E+02 -.241E+03 -.862E+02 0.181E+02 0.199E+02 0.427E+01 0.526E-04 0.809E-03 0.421E-03
0.218E+03 0.189E+03 -.566E+01 -.231E+03 -.221E+03 0.331E+01 0.118E+02 0.321E+02 0.237E+01 0.943E-03 0.235E-03 -.359E-04
0.150E+02 -.192E+03 0.116E+03 -.190E+02 0.197E+03 -.118E+03 0.381E+01 -.533E+01 0.213E+01 -.154E-03 0.192E-03 0.725E-05
-.629E+02 -.114E+03 -.173E+03 0.644E+02 0.119E+03 0.176E+03 -.155E+01 -.516E+01 -.349E+01 -.464E-04 0.482E-03 0.206E-03
-.165E+03 0.833E+02 0.700E+02 0.171E+03 -.834E+02 -.714E+02 -.693E+01 0.393E+00 0.159E+01 0.397E-03 0.132E-03 -.732E-05
0.201E+03 -.880E+02 -.231E+02 -.205E+03 0.935E+02 0.232E+02 0.374E+01 -.532E+01 0.189E+00 -.351E-04 0.339E-03 -.115E-03
-.957E+01 -.769E+02 -.105E+02 0.113E+02 0.815E+02 0.126E+02 -.731E+00 -.498E+01 -.212E+01 -.165E-04 -.468E-05 0.149E-04
0.557E+02 -.362E+02 0.752E+01 -.620E+02 0.354E+02 -.556E+01 0.582E+01 0.128E+01 -.220E+01 -.596E-05 0.107E-04 0.153E-04
0.123E+02 -.284E+02 0.764E+02 -.125E+02 0.287E+02 -.818E+02 0.112E+01 -.579E+00 0.534E+01 -.264E-05 -.247E-05 0.350E-04
0.338E+02 -.616E+02 -.241E+02 -.378E+02 0.655E+02 0.229E+02 0.400E+01 -.365E+01 0.135E+01 0.598E-04 -.177E-04 0.375E-06
-.673E+02 -.413E+02 -.123E+02 0.720E+02 0.433E+02 0.109E+02 -.482E+01 -.231E+01 0.139E+01 -.123E-03 -.737E-05 0.145E-04
-.647E+01 -.793E+01 -.742E+02 0.632E+01 0.705E+01 0.787E+02 0.263E-01 0.919E-01 -.531E+01 -.167E-04 0.985E-05 -.465E-04
-.454E+02 -.326E+02 0.488E+02 0.468E+02 0.371E+02 -.516E+02 -.143E+01 -.462E+01 0.297E+01 0.261E-04 0.268E-04 -.976E-05
-.336E+02 0.569E+02 0.402E+02 0.342E+02 -.609E+02 -.428E+02 -.148E+01 0.436E+01 0.290E+01 0.591E-04 0.146E-04 0.895E-05
-.586E+02 0.202E+02 -.427E+02 0.614E+02 -.203E+02 0.477E+02 -.289E+01 0.173E+00 -.494E+01 0.340E-04 0.279E-05 0.200E-04
0.119E+02 -.622E+02 -.449E+02 -.945E+01 0.664E+02 0.481E+02 -.284E+01 -.399E+01 -.292E+01 0.471E-04 0.285E-04 -.528E-04
0.692E+02 -.779E+01 -.296E+02 -.727E+02 0.682E+01 0.316E+02 0.456E+01 -.136E+00 -.220E+01 0.309E-04 0.119E-04 -.617E-04
0.479E+02 -.304E+02 0.584E+02 -.492E+02 0.317E+02 -.628E+02 0.111E+01 -.189E+01 0.495E+01 0.234E-04 0.303E-04 -.360E-05
0.310E+02 0.397E+02 0.436E+02 -.312E+02 -.398E+02 -.438E+02 0.225E+00 0.174E+00 0.208E+00 -.960E-04 -.408E-06 -.546E-04
-----------------------------------------------------------------------------------------------
0.482E+01 -.478E+02 0.413E+01 -.711E-14 -.213E-13 0.568E-13 -.483E+01 0.478E+02 -.413E+01 0.392E-03 0.254E-02 0.445E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24775 6.00454 5.02072 0.237470 -0.561528 -0.605087
5.80298 7.34104 4.25598 0.454518 1.262847 -0.660630
5.84047 5.96765 6.55463 0.453227 0.228217 0.733405
5.80235 4.59225 4.16159 0.850321 0.476942 0.311594
3.60661 5.98873 4.99275 -1.141790 0.068181 0.017326
4.99161 8.46365 3.80054 -0.184889 -0.087379 -0.037904
6.06833 7.20766 7.28904 -0.051130 0.356981 -0.180940
7.29870 4.50414 3.83549 -0.543726 0.321770 0.150123
2.78070 7.17911 5.04871 -0.837928 0.123719 0.336450
5.18916 9.46185 4.24048 0.970913 -0.394959 -0.085319
4.02510 8.24438 4.17034 -0.453472 0.496373 -0.237703
4.80792 8.56154 2.71399 0.967658 -0.289652 -0.039814
5.27503 7.91836 7.01234 0.046562 0.214880 0.125053
7.03933 7.66317 7.00662 -0.188982 -0.230041 -0.051656
6.05598 7.14729 8.41117 -0.119744 -0.785744 -0.789026
7.57664 5.40380 3.26053 -0.062762 -0.145539 0.111673
7.57145 3.59783 3.24068 -0.871344 0.358517 0.351798
7.84888 4.47486 4.78628 -0.106565 0.027646 -0.006984
3.34128 7.94664 5.59675 -0.376358 0.154973 0.280685
1.76095 7.15123 5.55717 1.030983 -1.097797 -0.223374
2.57223 7.57324 4.02277 -0.121318 -0.509852 0.484574
4.88027 3.90469 3.13729 0.048357 0.011443 0.015757
-----------------------------------------------------------------------------------
total drift: -0.004980 0.000088 0.000548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.4215890414 eV
energy without entropy= -114.3654732431 energy(sigma->0) = -114.40288378
d Force = 0.3889122E+00[ 0.426E-04, 0.778E+00] d Energy = 0.3808939E+00 0.802E-02
d Force = 0.7360613E+02[ 0.717E+02, 0.755E+02] d Ewald = 0.7358104E+02 0.251E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3058409E+00 (-0.4346016E+01)
number of electron 56.9999999 magnetization
augmentation part 3.0576315 magnetization
free energy = -0.114727421217E+03 energy without entropy= -0.114671161994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9698865E-01 (-0.1234780E+00)
number of electron 56.9999999 magnetization
augmentation part 3.0542864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
0.9494
free energy = -0.114824409864E+03 energy without entropy= -0.114768145441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1391097E-01 (-0.4018631E-02)
number of electron 56.9999999 magnetization
augmentation part 3.0511092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
0.9972 1.6779
free energy = -0.114810498890E+03 energy without entropy= -0.114754234511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.9588716E-03 (-0.1942963E-02)
number of electron 56.9999999 magnetization
augmentation part 3.0534370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
2.1700 1.0479 1.0479
free energy = -0.114809540018E+03 energy without entropy= -0.114753272385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1330766E-03 (-0.4522411E-03)
number of electron 56.9999999 magnetization
augmentation part 3.0512872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
2.3571 1.0768 1.0768 0.8004
free energy = -0.114809673095E+03 energy without entropy= -0.114753402839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1350809E-04 (-0.4738905E-04)
number of electron 56.9999999 magnetization
augmentation part 3.0517470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
2.4267 0.9703 0.9703 1.2974 1.2974
free energy = -0.114809686603E+03 energy without entropy= -0.114753416067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7629162E-05 (-0.2575302E-04)
number of electron 56.9999999 magnetization
augmentation part 3.0521997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
2.4761 1.3908 1.3908 0.8026 0.9698 0.9698
free energy = -0.114809678974E+03 energy without entropy= -0.114753408197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1155286E-05 (-0.5797397E-05)
number of electron 56.9999999 magnetization
augmentation part 3.0521997 magnetization
free energy = -0.114809677818E+03 energy without entropy= -0.114753406551E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.9734 2 -79.6847 3 -79.5876 4 -80.6706 5 -79.7823
6 -58.6135 7 -58.8962 8 -59.1855 9 -59.1978 10 -41.0899
11 -41.6612 12 -41.0700 13 -41.4942 14 -41.2633 15 -41.3445
16 -41.3547 17 -41.3631 18 -41.4400 19 -41.8863 20 -41.3472
21 -41.8418 22 -39.2470
E-fermi : -2.3247 XC(G=0): -2.5327 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1504 2.00000
2 -24.4932 2.00000
3 -24.0485 2.00000
4 -23.9469 2.00000
5 -17.1034 2.00000
6 -16.3975 2.00000
7 -16.1452 2.00000
8 -15.8970 2.00000
9 -12.9595 2.00000
10 -11.5106 2.00000
11 -11.3250 2.00000
12 -11.2099 2.00000
13 -10.5857 2.00000
14 -10.4713 2.00000
15 -10.4470 2.00000
16 -10.1631 2.00000
17 -9.9948 2.00000
18 -9.9312 2.00000
19 -9.6951 2.00000
20 -8.9620 2.00000
21 -8.0460 2.00000
22 -7.6208 2.00000
23 -7.1545 2.00000
24 -6.7138 2.00000
25 -6.5416 2.00000
26 -5.9722 2.00000
27 -5.7682 2.00000
28 -5.6028 2.00000
29 -2.3174 0.93829
30 -0.2338 -0.00000
31 0.3661 -0.00000
32 0.7003 -0.00000
33 0.9848 -0.00000
34 1.0835 -0.00000
35 1.1169 -0.00000
36 1.4369 -0.00000
37 1.5734 -0.00000
38 1.7218 -0.00000
39 2.0468 -0.00000
40 2.1035 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1509 2.00000
2 -24.4936 2.00000
3 -24.0488 2.00000
4 -23.9473 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1508 2.00000
2 -24.4937 2.00000
3 -24.0489 2.00000
4 -23.9473 2.00000
5 -17.1035 2.00000
6 -16.3978 2.00000
7 -16.1454 2.00000
8 -15.8973 2.00000
9 -12.9599 2.00000
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12 -11.2103 2.00000
13 -10.5856 2.00000
14 -10.4715 2.00000
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17 -9.9942 2.00000
18 -9.9315 2.00000
19 -9.6992 2.00000
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22 -7.6213 2.00000
23 -7.1550 2.00000
24 -6.7151 2.00000
25 -6.5412 2.00000
26 -5.9716 2.00000
27 -5.7711 2.00000
28 -5.6033 2.00000
29 -2.3278 1.02613
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35 1.3028 -0.00000
36 1.4466 -0.00000
37 1.6846 -0.00000
38 1.8033 -0.00000
39 1.8903 -0.00000
40 2.0117 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1509 2.00000
2 -24.4936 2.00000
3 -24.0488 2.00000
4 -23.9473 2.00000
5 -17.1034 2.00000
6 -16.3981 2.00000
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12 -11.2103 2.00000
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14 -10.4727 2.00000
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19 -9.6989 2.00000
20 -8.9634 2.00000
21 -8.0471 2.00000
22 -7.6207 2.00000
23 -7.1544 2.00000
24 -6.7154 2.00000
25 -6.5414 2.00000
26 -5.9730 2.00000
27 -5.7708 2.00000
28 -5.6028 2.00000
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40 2.0240 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1507 2.00000
2 -24.4932 2.00000
3 -24.0484 2.00000
4 -23.9469 2.00000
5 -17.1032 2.00000
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23 -7.1540 2.00000
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25 -6.5409 2.00000
26 -5.9710 2.00000
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38 1.6058 -0.00000
39 1.9835 -0.00000
40 2.1015 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.636 27.404 -0.016 -0.004 0.001 -0.030 -0.007 0.001
27.404 38.250 -0.022 -0.005 0.001 -0.041 -0.010 0.002
-0.016 -0.022 4.347 0.000 0.001 8.110 0.000 0.001
-0.004 -0.005 0.000 4.344 -0.000 0.000 8.104 -0.001
0.001 0.001 0.001 -0.000 4.346 0.001 -0.001 8.108
-0.030 -0.041 8.110 0.000 0.001 15.140 0.001 0.003
-0.007 -0.010 0.000 8.104 -0.001 0.001 15.130 -0.001
0.001 0.002 0.001 -0.001 8.108 0.003 -0.001 15.137
total augmentation occupancy for first ion, spin component: 1
11.601 -6.083 0.197 -0.016 0.012 -0.091 0.002 -0.013
-6.083 3.384 -0.041 0.030 -0.010 0.032 -0.006 0.012
0.197 -0.041 5.312 0.004 -0.088 -1.723 0.003 0.012
-0.016 0.030 0.004 5.309 0.053 0.002 -1.692 -0.017
0.012 -0.010 -0.088 0.053 5.439 0.012 -0.016 -1.760
-0.091 0.032 -1.723 0.002 0.012 0.582 -0.001 -0.003
0.002 -0.006 0.003 -1.692 -0.016 -0.001 0.564 0.006
-0.013 0.012 0.012 -0.017 -1.760 -0.003 0.006 0.595
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 801.05792 786.06688 238.14393 -413.90357 144.11821 0.56687
Hartree 1483.86720 1471.21099 1093.43672 -279.22385 97.07498 -2.60278
E(xc) -233.27324 -233.27114 -233.81829 -0.20440 0.18442 0.05394
Local -2901.25425 -2868.15690 -1970.57573 677.15542 -233.98769 4.37075
n-local -117.63566 -116.62110 -121.71805 -4.66936 2.08145 0.58567
augment 21.71473 21.19198 23.44635 1.30345 -0.66412 -0.18873
Kinetic 930.04327 922.85821 955.01437 23.77564 -11.20716 -3.44275
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2325038 -4.4735515 -3.8231744 4.2333425 -2.3998953 -0.6570390
in kB -5.1790443 -7.1674227 -6.1254034 6.7825654 -3.8450579 -1.0526930
external PRESSURE = -6.1572901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.487E+01 0.629E+02 -.241E+01 -.498E+01 -.573E+02 0.360E+01 -.116E+00 -.447E+01 -.784E+00 0.729E-02 -.211E-01 -.130E-01
-.200E+03 -.111E+03 0.115E+03 0.233E+03 0.109E+03 -.117E+03 -.323E+02 0.237E+01 0.224E+01 0.730E-02 -.133E-01 -.160E-01
-.755E+02 0.164E+03 -.214E+03 0.818E+02 -.195E+03 0.226E+03 -.620E+01 0.316E+02 -.126E+02 0.704E-02 -.234E-01 -.580E-02
0.416E+02 0.224E+03 0.807E+02 -.606E+02 -.245E+03 -.852E+02 0.195E+02 0.211E+02 0.454E+01 0.661E-02 -.131E-01 -.189E-02
0.213E+03 0.188E+03 -.603E+01 -.225E+03 -.220E+03 0.456E+01 0.124E+02 0.314E+02 0.140E+01 -.418E-02 -.262E-01 -.116E-01
0.239E+02 -.195E+03 0.117E+03 -.278E+02 0.200E+03 -.119E+03 0.374E+01 -.523E+01 0.213E+01 0.876E-02 -.422E-02 -.411E-02
-.603E+02 -.118E+03 -.171E+03 0.617E+02 0.122E+03 0.173E+03 -.147E+01 -.550E+01 -.365E+01 0.223E-02 -.762E-02 0.262E-02
-.173E+03 0.868E+02 0.740E+02 0.180E+03 -.872E+02 -.757E+02 -.738E+01 0.577E+00 0.185E+01 -.456E-02 -.943E-02 -.412E-02
0.196E+03 -.912E+02 -.239E+02 -.200E+03 0.958E+02 0.244E+02 0.383E+01 -.584E+01 0.532E+00 -.763E-02 -.891E-02 -.457E-02
-.118E+02 -.778E+02 -.108E+02 0.136E+02 0.827E+02 0.129E+02 -.103E+01 -.502E+01 -.220E+01 0.137E-02 0.299E-02 -.756E-03
0.569E+02 -.372E+02 0.817E+01 -.632E+02 0.366E+02 -.628E+01 0.587E+01 0.104E+01 -.208E+01 -.363E-04 -.442E-03 -.132E-02
0.106E+02 -.281E+02 0.776E+02 -.107E+02 0.285E+02 -.833E+02 0.892E+00 -.503E+00 0.547E+01 0.928E-03 -.419E-03 -.130E-02
0.349E+02 -.622E+02 -.240E+02 -.396E+02 0.666E+02 0.226E+02 0.426E+01 -.381E+01 0.139E+01 -.310E-04 -.115E-03 0.472E-03
-.691E+02 -.410E+02 -.123E+02 0.747E+02 0.435E+02 0.106E+02 -.519E+01 -.226E+01 0.151E+01 0.138E-02 -.964E-03 -.254E-03
-.636E+01 -.506E+01 -.772E+02 0.620E+01 0.393E+01 0.832E+02 0.572E-01 0.542E+00 -.579E+01 0.292E-03 -.253E-02 0.180E-02
-.470E+02 -.321E+02 0.500E+02 0.486E+02 0.367E+02 -.530E+02 -.160E+01 -.458E+01 0.308E+01 -.154E-03 -.349E-02 -.899E-03
-.332E+02 0.582E+02 0.409E+02 0.338E+02 -.624E+02 -.436E+02 -.143E+01 0.443E+01 0.293E+01 -.844E-03 0.119E-03 -.210E-03
-.602E+02 0.214E+02 -.425E+02 0.633E+02 -.216E+02 0.475E+02 -.302E+01 0.268E+00 -.490E+01 -.523E-03 -.252E-02 -.184E-02
0.115E+02 -.625E+02 -.460E+02 -.860E+01 0.673E+02 0.497E+02 -.293E+01 -.415E+01 -.320E+01 -.129E-02 -.342E-03 0.443E-04
0.712E+02 -.433E+01 -.313E+02 -.758E+02 0.318E+01 0.338E+02 0.489E+01 0.317E+00 -.247E+01 -.144E-02 -.239E-02 -.691E-03
0.489E+02 -.301E+02 0.607E+02 -.506E+02 0.322E+02 -.672E+02 0.130E+01 -.192E+01 0.569E+01 -.169E-02 -.226E-02 -.159E-02
0.297E+02 0.392E+02 0.419E+02 -.300E+02 -.394E+02 -.422E+02 0.151E+00 0.121E+00 0.122E+00 0.119E-02 -.756E-03 -.245E-03
-----------------------------------------------------------------------------------------------
0.580E+01 -.503E+02 0.481E+01 -.355E-14 -.639E-13 0.711E-14 -.584E+01 0.505E+02 -.475E+01 0.220E-01 -.140E+00 -.653E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25288 5.98906 4.99465 -0.213821 1.077527 0.392825
5.80241 7.36923 4.24495 0.467429 -0.028879 -0.117304
5.84996 5.98495 6.55266 0.122361 0.089612 -0.045234
5.83485 4.63650 4.18848 0.435948 -0.179643 0.031748
3.59036 5.99702 4.99385 -0.217925 -0.105532 -0.074963
4.99711 8.46113 3.79646 -0.202107 0.162591 -0.173480
6.06481 7.23056 7.28347 -0.097275 -0.643630 -0.750557
7.27211 4.52056 3.84851 0.003476 0.209631 0.115185
2.76869 7.19500 5.05230 -0.317213 -1.208561 1.061198
5.23858 9.44131 4.23610 0.789655 -0.110635 -0.091382
4.01513 8.27679 4.14935 -0.460647 0.427597 -0.186450
4.85671 8.54704 2.70838 0.777130 -0.134452 -0.179413
5.28039 7.92642 7.02042 -0.367202 0.616276 -0.037873
7.02804 7.64944 7.00393 0.361927 0.209285 -0.148096
6.04942 7.10496 8.36598 -0.098615 -0.584348 0.209893
7.57373 5.39980 3.26305 -0.003379 0.030835 0.043776
7.52671 3.61201 3.25619 -0.850629 0.237601 0.273339
7.84100 4.47523 4.78432 0.016412 0.064306 0.084446
3.30621 7.94275 5.61187 -0.005197 0.636189 0.472608
1.78720 7.09083 5.55981 0.322887 -0.842631 0.054592
2.55904 7.54003 4.05974 -0.366683 0.177180 -0.797790
4.88839 3.90703 3.14137 -0.096532 -0.100321 -0.137068
-----------------------------------------------------------------------------------
total drift: -0.011913 -0.005081 -0.005568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.8096778183 eV
energy without entropy= -114.7534065510 energy(sigma->0) = -114.79092073
d Force = 0.3831481E+00[ 0.161E+00, 0.605E+00] d Energy = 0.3880888E+00-0.494E-02
d Force =-0.2593348E+02[-0.264E+02,-0.255E+02] d Ewald =-0.2593997E+02 0.648E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.388089 1 .order -0.383148 -0.604826 -0.161471
(g-gl).g = 0.496E+00 g.g = 0.761E+00 gl.gl = 0.162E+01
g(Force) = 0.761E+00 g(Stress)= 0.000E+00 ortho =-0.977E-04
gamma = 0.30678
trial = 0.79516
opt step = 1.06104 (harmonic = 1.08476) maximal distance =0.06594205
next E = -114.836858 (d E = -0.41527)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1819547E-01 (-0.4916992E+00)
number of electron 57.0000005 magnetization
augmentation part 3.0653905 magnetization
free energy = -0.114827874443E+03 energy without entropy= -0.114771575563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1052073E-01 (-0.1416033E-01)
number of electron 57.0000005 magnetization
augmentation part 3.0633370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
0.9485
free energy = -0.114838395173E+03 energy without entropy= -0.114782094727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1553952E-02 (-0.4800804E-03)
number of electron 57.0000005 magnetization
augmentation part 3.0629328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
1.0007 1.6783
free energy = -0.114836841220E+03 energy without entropy= -0.114780540780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1277574E-03 (-0.2078756E-03)
number of electron 57.0000005 magnetization
augmentation part 3.0637995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
2.2057 1.0607 1.0607
free energy = -0.114836713463E+03 energy without entropy= -0.114780411815E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3026727E-04 (-0.5625651E-04)
number of electron 57.0000005 magnetization
augmentation part 3.0630101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
2.3340 1.0734 1.0734 0.8187
free energy = -0.114836743730E+03 energy without entropy= -0.114780441223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.5096907E-05 (-0.4929682E-05)
number of electron 57.0000005 magnetization
augmentation part 3.0630101 magnetization
free energy = -0.114836748827E+03 energy without entropy= -0.114780446254E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.9812 2 -79.6532 3 -79.5193 4 -80.7659 5 -79.7362
6 -58.5817 7 -58.8347 8 -59.2047 9 -59.1411 10 -41.0622
11 -41.6232 12 -41.0390 13 -41.5362 14 -41.3047 15 -41.3999
16 -41.3759 17 -41.3732 18 -41.4494 19 -41.9299 20 -41.3865
21 -41.9809 22 -39.2711
E-fermi : -2.4153 XC(G=0): -2.5214 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2753 2.00000
2 -24.5495 2.00000
3 -24.0242 2.00000
4 -23.8877 2.00000
5 -17.1159 2.00000
6 -16.4516 2.00000
7 -16.1519 2.00000
8 -15.8805 2.00000
9 -12.9660 2.00000
10 -11.5919 2.00000
11 -11.3220 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
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27.404 38.250 -0.024 -0.007 0.001 -0.044 -0.012 0.001
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total augmentation occupancy for first ion, spin component: 1
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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 12.24753 12.24753 12.24753
Ewald 807.40766 787.93420 238.80723 -420.71956 145.93764 -5.01675
Hartree 1488.75305 1472.28503 1095.95586 -281.29861 97.04855 -4.53984
E(xc) -233.52420 -233.54357 -234.08514 -0.20034 0.16823 0.04971
Local -2911.92280 -2870.95291 -1973.52240 685.44666 -235.88454 11.35287
n-local -118.32775 -117.02176 -122.46077 -4.94684 2.35925 0.37446
augment 21.75768 21.20917 23.50539 1.34679 -0.66459 -0.15323
Kinetic 931.25161 924.44049 956.76691 24.09186 -11.18790 -2.71712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3572191 -3.4018167 -2.7853943 3.7199567 -2.2233640 -0.6499150
in kB -3.7766830 -5.4503135 -4.4626956 5.9600304 -3.5622234 -1.0412791
external PRESSURE = -4.5632307 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.787E+01 0.605E+02 -.273E+01 -.768E+01 -.551E+02 0.388E+01 -.603E+00 -.361E+01 -.367E+00 0.380E-02 -.203E-01 -.739E-02
-.200E+03 -.109E+03 0.113E+03 0.233E+03 0.106E+03 -.115E+03 -.326E+02 0.253E+01 0.174E+01 0.876E-02 0.258E-02 -.229E-01
-.750E+02 0.163E+03 -.213E+03 0.813E+02 -.194E+03 0.225E+03 -.630E+01 0.314E+02 -.126E+02 0.111E-01 -.179E-01 0.176E-02
0.424E+02 0.225E+03 0.801E+02 -.619E+02 -.247E+03 -.847E+02 0.198E+02 0.214E+02 0.448E+01 0.227E-01 0.116E-01 0.116E-01
0.211E+03 0.188E+03 -.611E+01 -.224E+03 -.220E+03 0.493E+01 0.126E+02 0.312E+02 0.108E+01 -.178E-01 -.225E-01 -.107E-01
0.270E+02 -.196E+03 0.117E+03 -.309E+02 0.201E+03 -.119E+03 0.373E+01 -.519E+01 0.212E+01 0.998E-02 -.173E-02 -.627E-02
-.595E+02 -.119E+03 -.170E+03 0.608E+02 0.124E+03 0.173E+03 -.144E+01 -.561E+01 -.370E+01 0.972E-03 -.131E-01 0.358E-03
-.176E+03 0.881E+02 0.754E+02 0.184E+03 -.886E+02 -.773E+02 -.748E+01 0.638E+00 0.193E+01 -.437E-02 -.590E-02 -.298E-02
0.194E+03 -.924E+02 -.242E+02 -.198E+03 0.968E+02 0.249E+02 0.386E+01 -.603E+01 0.671E+00 -.522E-02 -.146E-01 -.497E-02
-.125E+02 -.780E+02 -.109E+02 0.144E+02 0.830E+02 0.130E+02 -.113E+01 -.502E+01 -.222E+01 0.126E-02 0.253E-02 -.103E-02
0.572E+02 -.376E+02 0.839E+01 -.636E+02 0.371E+02 -.654E+01 0.587E+01 0.956E+00 -.203E+01 -.497E-03 -.873E-03 -.104E-02
0.100E+02 -.280E+02 0.780E+02 -.101E+02 0.284E+02 -.838E+02 0.810E+00 -.475E+00 0.551E+01 0.988E-03 -.331E-03 -.111E-02
0.353E+02 -.624E+02 -.240E+02 -.402E+02 0.670E+02 0.225E+02 0.434E+01 -.387E+01 0.140E+01 0.549E-03 -.121E-02 0.886E-03
-.697E+02 -.409E+02 -.123E+02 0.756E+02 0.435E+02 0.105E+02 -.532E+01 -.223E+01 0.155E+01 0.275E-03 -.170E-02 0.132E-03
-.631E+01 -.403E+01 -.782E+02 0.615E+01 0.278E+01 0.847E+02 0.686E-01 0.715E+00 -.594E+01 0.138E-03 -.230E-02 0.687E-03
-.475E+02 -.319E+02 0.504E+02 0.491E+02 0.365E+02 -.535E+02 -.165E+01 -.456E+01 0.311E+01 -.119E-02 -.331E-02 -.424E-03
-.330E+02 0.587E+02 0.412E+02 0.336E+02 -.629E+02 -.438E+02 -.141E+01 0.445E+01 0.294E+01 -.102E-02 0.554E-03 -.940E-04
-.608E+02 0.218E+02 -.425E+02 0.639E+02 -.220E+02 0.475E+02 -.306E+01 0.299E+00 -.489E+01 -.159E-02 -.196E-02 -.185E-02
0.114E+02 -.626E+02 -.464E+02 -.834E+01 0.676E+02 0.502E+02 -.296E+01 -.420E+01 -.330E+01 -.188E-02 -.164E-02 -.655E-03
0.718E+02 -.310E+01 -.318E+02 -.767E+02 0.185E+01 0.345E+02 0.497E+01 0.489E+00 -.256E+01 0.379E-03 -.197E-02 -.163E-02
0.493E+02 -.300E+02 0.615E+02 -.511E+02 0.323E+02 -.688E+02 0.137E+01 -.192E+01 0.596E+01 -.121E-02 -.302E-02 -.254E-03
0.293E+02 0.390E+02 0.414E+02 -.296E+02 -.393E+02 -.417E+02 0.132E+00 0.108E+00 0.101E+00 -.859E-04 -.122E-02 -.137E-02
-----------------------------------------------------------------------------------------------
0.640E+01 -.513E+02 0.504E+01 0.249E-13 -.142E-13 0.142E-12 -.642E+01 0.514E+02 -.499E+01 0.260E-01 -.984E-01 -.493E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25460 5.98388 4.98594 -0.418328 1.707079 0.782690
5.80221 7.37866 4.24126 0.495185 -0.480924 0.064276
5.85313 5.99073 6.55201 0.016936 0.025171 -0.294740
5.84572 4.65129 4.19747 0.267978 -0.464800 -0.099729
3.58493 5.99979 4.99421 0.083167 -0.176329 -0.111294
4.99895 8.46029 3.79510 -0.230936 0.282005 -0.234578
6.06363 7.23821 7.28160 -0.112426 -0.962145 -0.946566
7.26321 4.52606 3.85286 0.268488 0.153889 0.077825
2.76467 7.20032 5.05350 -0.132979 -1.657603 1.378193
5.25510 9.43444 4.23464 0.725325 -0.017691 -0.096374
4.01180 8.28762 4.14233 -0.452205 0.405979 -0.174756
4.87302 8.54220 2.70651 0.711357 -0.082203 -0.221735
5.28218 7.92911 7.02313 -0.518334 0.760054 -0.092751
7.02427 7.64484 7.00303 0.561396 0.356626 -0.183776
6.04723 7.09081 8.35087 -0.093589 -0.534026 0.561632
7.57275 5.39846 3.26390 0.016400 0.084479 0.021184
7.51175 3.61675 3.26137 -0.841083 0.196998 0.247192
7.83836 4.47535 4.78367 0.058480 0.073900 0.110701
3.29449 7.94145 5.61692 0.119385 0.805264 0.547975
1.79597 7.07064 5.56070 0.084433 -0.768859 0.150611
2.55463 7.52892 4.07211 -0.473761 0.421463 -1.313260
4.89111 3.90782 3.14273 -0.134889 -0.128329 -0.172718
-----------------------------------------------------------------------------------
total drift: -0.001103 0.000390 -0.000670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.8367488273 eV
energy without entropy= -114.7804462538 energy(sigma->0) = -114.81798130
d Force = 0.2684006E-01[-0.311E-03, 0.540E-01] d Energy = 0.2707101E-01-0.231E-03
d Force =-0.8880059E+01[-0.893E+01,-0.883E+01] d Ewald =-0.8880347E+01 0.288E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2337126E+00 (-0.1702099E+01)
number of electron 57.0000033 magnetization
augmentation part 3.0697867 magnetization
free energy = -0.115070456349E+03 energy without entropy= -0.115014128104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2714497E-01 (-0.3833577E-01)
number of electron 57.0000033 magnetization
augmentation part 3.0756470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0272
1.0272
free energy = -0.115097601321E+03 energy without entropy= -0.115041274663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.3650514E-02 (-0.1541215E-02)
number of electron 57.0000033 magnetization
augmentation part 3.0718721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
1.0563 1.8696
free energy = -0.115093950807E+03 energy without entropy= -0.115037624871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2214761E-03 (-0.5394956E-03)
number of electron 57.0000033 magnetization
augmentation part 3.0725901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
2.2537 0.9622 0.9622
free energy = -0.115093729331E+03 energy without entropy= -0.115037403186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1030837E-03 (-0.8093056E-04)
number of electron 57.0000033 magnetization
augmentation part 3.0721975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
2.4531 1.2026 1.2026 0.8749
free energy = -0.115093832415E+03 energy without entropy= -0.115037506688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5084119E-04 (-0.3458905E-04)
number of electron 57.0000033 magnetization
augmentation part 3.0718543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
2.4709 1.2692 1.2692 0.8617 0.8617
free energy = -0.115093883256E+03 energy without entropy= -0.115037557768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2278066E-04 (-0.5074834E-05)
number of electron 57.0000033 magnetization
augmentation part 3.0721111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
2.5612 1.4666 1.4666 0.9243 1.0195 1.0195
free energy = -0.115093906036E+03 energy without entropy= -0.115037580480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6359222E-04 (-0.4165365E-05)
number of electron 57.0000033 magnetization
augmentation part 3.0721092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
2.5928 1.5743 1.5743 0.9395 0.9395 0.9808 0.9808
free energy = -0.115093969629E+03 energy without entropy= -0.115037644104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3570377E-04 (-0.4466397E-06)
number of electron 57.0000033 magnetization
augmentation part 3.0721557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
2.7571 2.1932 1.0595 1.0595 1.2991 1.2991 0.9121 0.9121
free energy = -0.115094005332E+03 energy without entropy= -0.115037679854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5752755E-04 (-0.1169813E-05)
number of electron 57.0000033 magnetization
augmentation part 3.0721778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
2.8034 2.1429 1.7904 1.0179 1.0179 1.3446 0.9357 1.0000 1.0000
free energy = -0.115094062860E+03 energy without entropy= -0.115037737472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3136927E-04 (-0.5565204E-06)
number of electron 57.0000033 magnetization
augmentation part 3.0721287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
3.7460 2.5625 1.8306 1.4551 1.0796 1.0796 0.9996 0.9996 0.9513 0.7481
free energy = -0.115094094229E+03 energy without entropy= -0.115037768876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1405796E-04 (-0.2161030E-06)
number of electron 57.0000033 magnetization
augmentation part 3.0721241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
4.1625 2.5414 1.6174 1.6174 1.1181 1.1181 1.0331 1.0331 0.9187 0.9711
0.9711
free energy = -0.115094108287E+03 energy without entropy= -0.115037782919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.9137091E-05 (-0.1567212E-06)
number of electron 57.0000033 magnetization
augmentation part 3.0721241 magnetization
free energy = -0.115094117424E+03 energy without entropy= -0.115037792008E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.0118 2 -79.7156 3 -79.5844 4 -80.6969 5 -79.8267
6 -58.6352 7 -58.8401 8 -59.0974 9 -59.1625 10 -41.0954
11 -41.6109 12 -41.1030 13 -41.4317 14 -41.2359 15 -41.2508
16 -41.3236 17 -41.3231 18 -41.3814 19 -41.7969 20 -41.6469
21 -41.6330 22 -39.2173
E-fermi : -2.4797 XC(G=0): -2.5026 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3583 2.00000
2 -24.6578 2.00000
3 -24.1594 2.00000
4 -24.0526 2.00000
5 -17.0717 2.00000
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8 -15.9200 2.00000
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10 -11.6554 2.00000
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37 1.6403 -0.00000
38 1.7831 -0.00000
39 2.1150 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3589 2.00000
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3 -24.1598 2.00000
4 -24.0529 2.00000
5 -17.0717 2.00000
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24 -6.6609 2.00000
25 -6.5026 2.00000
26 -5.9660 2.00000
27 -5.8330 2.00000
28 -5.5984 2.00000
29 -2.4765 0.97347
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31 0.1496 -0.00000
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33 1.2069 -0.00000
34 1.2481 -0.00000
35 1.3855 -0.00000
36 1.4137 -0.00000
37 1.6370 -0.00000
38 1.7455 -0.00000
39 1.8457 -0.00000
40 1.9787 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3588 2.00000
2 -24.6582 2.00000
3 -24.1598 2.00000
4 -24.0531 2.00000
5 -17.0718 2.00000
6 -16.3874 2.00000
7 -16.0684 2.00000
8 -15.9201 2.00000
9 -12.9974 2.00000
10 -11.6559 2.00000
11 -11.3619 2.00000
12 -11.2830 2.00000
13 -10.6424 2.00000
14 -10.5376 2.00000
15 -10.4616 2.00000
16 -10.2231 2.00000
17 -10.0514 2.00000
18 -9.9314 2.00000
19 -9.7297 2.00000
20 -9.1210 2.00000
21 -7.8644 2.00000
22 -7.6237 2.00000
23 -7.1185 2.00000
24 -6.6604 2.00000
25 -6.5032 2.00000
26 -5.9650 2.00000
27 -5.8329 2.00000
28 -5.5987 2.00000
29 -2.4839 1.03544
30 -0.0747 -0.00000
31 0.3015 -0.00000
32 0.5631 -0.00000
33 1.0658 -0.00000
34 1.1729 -0.00000
35 1.3115 -0.00000
36 1.4174 -0.00000
37 1.5886 -0.00000
38 1.7024 -0.00000
39 1.8047 -0.00000
40 2.1981 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3588 2.00000
2 -24.6581 2.00000
3 -24.1598 2.00000
4 -24.0530 2.00000
5 -17.0719 2.00000
6 -16.3873 2.00000
7 -16.0684 2.00000
8 -15.9202 2.00000
9 -12.9973 2.00000
10 -11.6556 2.00000
11 -11.3609 2.00000
12 -11.2830 2.00000
13 -10.6440 2.00000
14 -10.5370 2.00000
15 -10.4617 2.00000
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18 -9.9307 2.00000
19 -9.7329 2.00000
20 -9.1215 2.00000
21 -7.8645 2.00000
22 -7.6233 2.00000
23 -7.1178 2.00000
24 -6.6613 2.00000
25 -6.5012 2.00000
26 -5.9656 2.00000
27 -5.8338 2.00000
28 -5.5999 2.00000
29 -2.4741 0.95278
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31 0.2675 -0.00000
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33 0.9432 -0.00000
34 1.2432 -0.00000
35 1.2987 -0.00000
36 1.4520 -0.00000
37 1.5548 -0.00000
38 1.7278 -0.00000
39 1.8582 -0.00000
40 1.9996 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3588 2.00000
2 -24.6583 2.00000
3 -24.1597 2.00000
4 -24.0530 2.00000
5 -17.0717 2.00000
6 -16.3878 2.00000
7 -16.0684 2.00000
8 -15.9201 2.00000
9 -12.9975 2.00000
10 -11.6541 2.00000
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13 -10.6435 2.00000
14 -10.5374 2.00000
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24 -6.6605 2.00000
25 -6.5030 2.00000
26 -5.9650 2.00000
27 -5.8332 2.00000
28 -5.5974 2.00000
29 -2.4860 1.05353
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34 1.2230 -0.00000
35 1.3186 -0.00000
36 1.6204 -0.00000
37 1.7389 -0.00000
38 1.7774 -0.00000
39 1.9307 -0.00000
40 2.0296 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3587 2.00000
2 -24.6582 2.00000
3 -24.1598 2.00000
4 -24.0530 2.00000
5 -17.0718 2.00000
6 -16.3874 2.00000
7 -16.0684 2.00000
8 -15.9202 2.00000
9 -12.9974 2.00000
10 -11.6559 2.00000
11 -11.3618 2.00000
12 -11.2829 2.00000
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14 -10.5375 2.00000
15 -10.4616 2.00000
16 -10.2223 2.00000
17 -10.0499 2.00000
18 -9.9309 2.00000
19 -9.7327 2.00000
20 -9.1210 2.00000
21 -7.8644 2.00000
22 -7.6232 2.00000
23 -7.1178 2.00000
24 -6.6613 2.00000
25 -6.5011 2.00000
26 -5.9645 2.00000
27 -5.8341 2.00000
28 -5.5991 2.00000
29 -2.4825 1.02417
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31 0.3722 -0.00000
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33 0.6165 -0.00000
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35 1.3514 -0.00000
36 1.5006 -0.00000
37 1.7165 -0.00000
38 1.8238 -0.00000
39 1.9194 -0.00000
40 2.1237 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3588 2.00000
2 -24.6582 2.00000
3 -24.1598 2.00000
4 -24.0530 2.00000
5 -17.0716 2.00000
6 -16.3877 2.00000
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26 -5.9654 2.00000
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40 2.0271 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3586 2.00000
2 -24.6578 2.00000
3 -24.1593 2.00000
4 -24.0526 2.00000
5 -17.0714 2.00000
6 -16.3876 2.00000
7 -16.0682 2.00000
8 -15.9200 2.00000
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10 -11.6536 2.00000
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12 -11.2825 2.00000
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14 -10.5370 2.00000
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17 -10.0492 2.00000
18 -9.9307 2.00000
19 -9.7322 2.00000
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21 -7.8651 2.00000
22 -7.6216 2.00000
23 -7.1168 2.00000
24 -6.6605 2.00000
25 -6.5006 2.00000
26 -5.9638 2.00000
27 -5.8335 2.00000
28 -5.5971 2.00000
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36 1.2630 -0.00000
37 1.4043 -0.00000
38 1.7271 -0.00000
39 2.1156 -0.00000
40 2.1742 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.640 27.410 -0.016 -0.004 -0.001 -0.029 -0.008 -0.002
27.410 38.257 -0.022 -0.006 -0.002 -0.041 -0.011 -0.003
-0.016 -0.022 4.347 0.000 0.001 8.111 0.001 0.001
-0.004 -0.006 0.000 4.344 -0.000 0.001 8.105 -0.001
-0.001 -0.002 0.001 -0.000 4.346 0.001 -0.001 8.108
-0.029 -0.041 8.111 0.001 0.001 15.143 0.002 0.002
-0.008 -0.011 0.001 8.105 -0.001 0.002 15.132 -0.002
-0.002 -0.003 0.001 -0.001 8.108 0.002 -0.002 15.138
total augmentation occupancy for first ion, spin component: 1
11.516 -6.026 0.042 -0.085 0.210 -0.034 0.027 -0.092
-6.026 3.346 0.056 0.072 -0.124 -0.001 -0.021 0.055
0.042 0.056 5.352 0.034 -0.151 -1.740 -0.011 0.036
-0.085 0.072 0.034 5.223 -0.012 -0.011 -1.657 0.008
0.210 -0.124 -0.151 -0.012 5.401 0.036 0.008 -1.744
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0.027 -0.021 -0.011 -1.657 0.008 0.004 0.551 -0.003
-0.092 0.055 0.036 0.008 -1.744 -0.011 -0.003 0.588
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 824.68627 783.49525 237.47911 -421.28180 148.21660 -15.01700
Hartree 1499.16254 1469.06503 1099.02638 -282.14485 98.30503 -8.83133
E(xc) -233.64318 -233.66148 -234.23427 -0.20840 0.18828 0.03490
Local -2938.11264 -2863.18169 -1976.75920 686.81674 -238.82489 24.19483
n-local -118.38265 -117.48594 -122.50290 -4.79513 1.99866 0.37844
augment 21.72424 21.27913 23.57879 1.35182 -0.66011 -0.10284
Kinetic 930.80659 925.59532 957.91714 23.60541 -10.94183 -1.78737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5112890 -2.6468467 -3.2474012 3.3437842 -1.7182406 -1.1303609
in kB -2.4213530 -4.2407178 -5.2029126 5.3573352 -2.7529262 -1.8110385
external PRESSURE = -3.9549945 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.591E+02 -.102E+01 -.115E+02 -.538E+02 0.220E+01 -.102E+01 -.415E+01 -.576E+00 -.387E-03 0.212E-03 0.531E-03
-.199E+03 -.111E+03 0.114E+03 0.233E+03 0.108E+03 -.116E+03 -.333E+02 0.196E+01 0.227E+01 -.667E-03 -.797E-03 0.408E-03
-.750E+02 0.165E+03 -.211E+03 0.816E+02 -.198E+03 0.223E+03 -.685E+01 0.324E+02 -.123E+02 -.594E-03 -.104E-03 0.484E-03
0.464E+02 0.223E+03 0.768E+02 -.677E+02 -.244E+03 -.802E+02 0.207E+02 0.212E+02 0.349E+01 -.254E-03 -.122E-03 0.192E-03
0.207E+03 0.190E+03 -.261E+01 -.218E+03 -.223E+03 0.490E+00 0.122E+02 0.320E+02 0.209E+01 0.248E-03 -.416E-03 0.386E-03
0.323E+02 -.194E+03 0.116E+03 -.362E+02 0.200E+03 -.118E+03 0.392E+01 -.522E+01 0.218E+01 -.551E-03 -.230E-03 0.256E-03
-.590E+02 -.124E+03 -.172E+03 0.604E+02 0.130E+03 0.175E+03 -.147E+01 -.555E+01 -.352E+01 -.558E-03 -.970E-04 0.282E-03
-.182E+03 0.887E+02 0.775E+02 0.190E+03 -.893E+02 -.795E+02 -.747E+01 0.717E+00 0.203E+01 0.132E-02 -.146E-03 -.317E-03
0.193E+03 -.961E+02 -.262E+02 -.197E+03 0.101E+03 0.264E+02 0.438E+01 -.554E+01 -.209E+00 0.450E-03 -.345E-04 0.195E-03
-.145E+02 -.779E+02 -.109E+02 0.164E+02 0.830E+02 0.131E+02 -.140E+01 -.498E+01 -.228E+01 -.157E-03 0.504E-04 0.107E-03
0.579E+02 -.381E+02 0.872E+01 -.640E+02 0.376E+02 -.696E+01 0.584E+01 0.790E+00 -.194E+01 -.483E-04 -.274E-04 0.651E-04
0.830E+01 -.275E+02 0.786E+02 -.832E+01 0.279E+02 -.846E+02 0.578E+00 -.399E+00 0.563E+01 -.144E-03 -.489E-04 -.771E-04
0.347E+02 -.627E+02 -.251E+02 -.392E+02 0.670E+02 0.238E+02 0.417E+01 -.385E+01 0.119E+01 -.809E-04 -.511E-04 0.111E-03
-.698E+02 -.411E+02 -.132E+02 0.755E+02 0.436E+02 0.116E+02 -.527E+01 -.221E+01 0.143E+01 -.167E-03 -.805E-04 0.693E-04
-.623E+01 -.273E+01 -.784E+02 0.608E+01 0.152E+01 0.844E+02 0.760E-01 0.875E+00 -.577E+01 -.164E-03 -.108E-04 -.407E-04
-.481E+02 -.316E+02 0.512E+02 0.500E+02 0.364E+02 -.545E+02 -.171E+01 -.454E+01 0.319E+01 -.848E-05 -.196E-03 0.787E-04
-.323E+02 0.601E+02 0.419E+02 0.329E+02 -.647E+02 -.448E+02 -.127E+01 0.458E+01 0.300E+01 -.376E-04 0.188E-03 0.822E-04
-.616E+02 0.224E+02 -.425E+02 0.649E+02 -.227E+02 0.475E+02 -.310E+01 0.359E+00 -.489E+01 -.243E-04 0.113E-04 -.124E-03
0.121E+02 -.629E+02 -.451E+02 -.940E+01 0.675E+02 0.485E+02 -.274E+01 -.418E+01 -.306E+01 0.696E-04 0.887E-05 0.101E-03
0.736E+02 -.139E+01 -.323E+02 -.797E+02 -.137E+00 0.356E+02 0.540E+01 0.715E+00 -.271E+01 0.708E-04 -.242E-04 0.861E-04
0.487E+02 -.295E+02 0.602E+02 -.502E+02 0.313E+02 -.660E+02 0.124E+01 -.173E+01 0.546E+01 0.975E-04 -.224E-04 0.218E-04
0.288E+02 0.385E+02 0.405E+02 -.290E+02 -.388E+02 -.407E+02 0.109E+00 0.906E-01 0.736E-01 -.167E-03 -.983E-04 -.171E-03
-----------------------------------------------------------------------------------------------
0.703E+01 -.534E+02 0.514E+01 -.888E-13 -.711E-14 0.711E-14 -.702E+01 0.534E+02 -.515E+01 -.175E-02 -.204E-02 0.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24998 6.00572 4.98562 -0.243168 1.146070 0.600918
5.81069 7.38549 4.23639 0.204862 -0.478678 0.113627
5.85860 6.00060 6.54571 -0.169829 -0.197016 -0.606115
5.86818 4.66715 4.21035 -0.609704 -0.166299 0.152177
3.57755 6.00118 4.99283 0.538711 -0.399469 -0.020377
4.99784 8.46392 3.78872 0.009912 0.265368 -0.138506
6.05971 7.23362 7.26178 -0.101337 -0.523898 -0.302595
7.25349 4.53773 3.86134 0.566447 0.099859 0.053298
2.75577 7.17958 5.07991 0.502647 -0.562202 -0.096910
5.29488 9.42294 4.23054 0.551921 0.079935 -0.136451
3.99836 8.31247 4.12780 -0.310859 0.326889 -0.174816
4.91221 8.53284 2.69952 0.558213 -0.000774 -0.282555
5.27591 7.94698 7.02589 -0.272760 0.479135 -0.055216
7.02807 7.64369 6.99830 0.433248 0.343836 -0.146346
6.04199 7.05829 8.33621 -0.068709 -0.335962 0.296272
7.57146 5.39778 3.26565 0.102831 0.202021 -0.048200
7.47247 3.62796 3.27420 -0.655038 0.013383 0.109332
7.83511 4.47686 4.78457 0.193460 0.078392 0.168681
3.27750 7.95361 5.63488 -0.082184 0.402771 0.339855
1.81176 7.02410 5.56481 -0.696952 -0.812758 0.596430
2.53904 7.51831 4.06896 -0.321895 0.157954 -0.259495
4.89314 3.90682 3.14189 -0.129819 -0.118558 -0.163008
-----------------------------------------------------------------------------------
total drift: 0.003391 0.002137 -0.005914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.0941174243 eV
energy without entropy= -115.0377920081 energy(sigma->0) = -115.07534229
d Force = 0.2567866E+00[ 0.169E+00, 0.345E+00] d Energy = 0.2573686E+00-0.582E-03
d Force =-0.1151110E+02[-0.115E+02,-0.115E+02] d Ewald =-0.1151156E+02 0.465E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.257369 1 .order -0.256787 -0.344555 -0.169018
(g-gl).g = 0.896E+00 g.g = 0.939E+00 gl.gl = 0.761E+00
g(Force) = 0.939E+00 g(Stress)= 0.000E+00 ortho =-0.117E-02
gamma = 1.17820
trial = 0.36762
opt step = 0.70852 (harmonic = 0.72159) maximal distance =0.07667225
next E = -115.172947 (d E = -0.33620)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5992455E-01 (-0.1473327E+01)
number of electron 57.0000055 magnetization
augmentation part 3.0774745 magnetization
free energy = -0.115154032839E+03 energy without entropy= -0.115097689552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2248956E-01 (-0.3273497E-01)
number of electron 57.0000055 magnetization
augmentation part 3.0834240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0413
1.0413
free energy = -0.115176522399E+03 energy without entropy= -0.115120180245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3170241E-02 (-0.1460533E-02)
number of electron 57.0000055 magnetization
augmentation part 3.0798173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
1.0643 1.8414
free energy = -0.115173352157E+03 energy without entropy= -0.115117010588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2293216E-03 (-0.4442840E-03)
number of electron 57.0000055 magnetization
augmentation part 3.0805677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
2.2751 0.9657 0.9657
free energy = -0.115173122836E+03 energy without entropy= -0.115116780997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7829479E-04 (-0.6806501E-04)
number of electron 57.0000055 magnetization
augmentation part 3.0801421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
2.4452 1.1864 1.1864 0.8771
free energy = -0.115173201130E+03 energy without entropy= -0.115116859604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3592223E-04 (-0.3027194E-04)
number of electron 57.0000055 magnetization
augmentation part 3.0798377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
2.4770 1.2635 1.2635 0.8328 0.8328
free energy = -0.115173237053E+03 energy without entropy= -0.115116895729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1962730E-04 (-0.4488280E-05)
number of electron 57.0000055 magnetization
augmentation part 3.0800590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
2.5570 1.4334 1.4334 0.9196 1.0114 1.0114
free energy = -0.115173256680E+03 energy without entropy= -0.115116915309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5703186E-04 (-0.3632570E-05)
number of electron 57.0000055 magnetization
augmentation part 3.0800570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.6044 1.5972 1.5972 0.9543 0.9543 0.9736 0.9736
free energy = -0.115173313712E+03 energy without entropy= -0.115116972379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4288188E-04 (-0.5452514E-06)
number of electron 57.0000055 magnetization
augmentation part 3.0801144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
2.7703 2.2289 1.3194 1.3194 1.0352 1.0352 0.9232 0.9232
free energy = -0.115173356594E+03 energy without entropy= -0.115117015302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5252458E-04 (-0.9581004E-06)
number of electron 57.0000055 magnetization
augmentation part 3.0801649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
2.8112 2.1229 1.4844 1.4844 0.9979 0.9979 0.9347 1.0548 1.0548
free energy = -0.115173409118E+03 energy without entropy= -0.115117067899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3335013E-04 (-0.7762021E-06)
number of electron 57.0000055 magnetization
augmentation part 3.0800781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
3.8992 2.5209 1.6913 1.6913 1.0529 1.0529 1.0084 1.0084 0.9383 0.7993
free energy = -0.115173442468E+03 energy without entropy= -0.115117101302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1527353E-04 (-0.2270085E-06)
number of electron 57.0000055 magnetization
augmentation part 3.0800792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
4.3682 2.5597 1.7999 1.5400 1.0182 1.0182 0.9286 1.0891 1.0891 0.9329
0.9329
free energy = -0.115173457742E+03 energy without entropy= -0.115117116569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.7434862E-05 (-0.1226712E-06)
number of electron 57.0000055 magnetization
augmentation part 3.0800792 magnetization
free energy = -0.115173465177E+03 energy without entropy= -0.115117123973E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.0480 2 -79.7805 3 -79.6521 4 -80.6373 5 -79.9167
6 -58.6944 7 -58.8538 8 -58.9969 9 -59.1965 10 -41.1214
11 -41.6108 12 -41.1572 13 -41.3404 14 -41.1766 15 -41.1191
16 -41.2672 17 -41.2687 18 -41.3113 19 -41.6860 20 -41.9204
21 -41.3537 22 -39.1797
E-fermi : -2.5423 XC(G=0): -2.4976 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4495 2.00000
2 -24.7763 2.00000
3 -24.3115 2.00000
4 -24.1905 2.00000
5 -17.0452 2.00000
6 -16.3245 2.00000
7 -16.0028 2.00000
8 -15.9496 2.00000
9 -13.0263 2.00000
10 -11.7195 2.00000
11 -11.4035 2.00000
12 -11.3444 2.00000
13 -10.6772 2.00000
14 -10.5842 2.00000
15 -10.4408 2.00000
16 -10.2538 2.00000
17 -10.0765 2.00000
18 -9.9314 2.00000
19 -9.7454 2.00000
20 -9.2383 2.00000
21 -7.8129 2.00000
22 -7.5582 2.00000
23 -7.0948 2.00000
24 -6.5927 2.00000
25 -6.5090 2.00000
26 -6.0060 2.00000
27 -5.9120 2.00000
28 -5.6161 2.00000
29 -2.5366 0.95216
30 -0.2077 -0.00000
31 0.4893 -0.00000
32 0.7998 -0.00000
33 1.0088 -0.00000
34 1.0898 -0.00000
35 1.1723 -0.00000
36 1.4351 -0.00000
37 1.6490 -0.00000
38 1.8227 -0.00000
39 2.1340 -0.00000
40 2.1796 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4501 2.00000
2 -24.7767 2.00000
3 -24.3120 2.00000
4 -24.1908 2.00000
5 -17.0452 2.00000
6 -16.3250 2.00000
7 -16.0029 2.00000
8 -15.9499 2.00000
9 -13.0266 2.00000
10 -11.7183 2.00000
11 -11.4043 2.00000
12 -11.3448 2.00000
13 -10.6789 2.00000
14 -10.5847 2.00000
15 -10.4421 2.00000
16 -10.2540 2.00000
17 -10.0768 2.00000
18 -9.9320 2.00000
19 -9.7461 2.00000
20 -9.2392 2.00000
21 -7.8151 2.00000
22 -7.5575 2.00000
23 -7.0951 2.00000
24 -6.5940 2.00000
25 -6.5097 2.00000
26 -6.0072 2.00000
27 -5.9138 2.00000
28 -5.6162 2.00000
29 -2.5393 0.97470
30 0.1013 -0.00000
31 0.1333 -0.00000
32 0.4947 -0.00000
33 1.2115 -0.00000
34 1.2804 -0.00000
35 1.3815 -0.00000
36 1.4286 -0.00000
37 1.6320 -0.00000
38 1.7541 -0.00000
39 1.8301 -0.00000
40 1.9917 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.4500 2.00000
2 -24.7767 2.00000
3 -24.3119 2.00000
4 -24.1910 2.00000
5 -17.0453 2.00000
6 -16.3248 2.00000
7 -16.0031 2.00000
8 -15.9498 2.00000
9 -13.0266 2.00000
10 -11.7200 2.00000
11 -11.4048 2.00000
12 -11.3450 2.00000
13 -10.6771 2.00000
14 -10.5851 2.00000
15 -10.4414 2.00000
16 -10.2528 2.00000
17 -10.0776 2.00000
18 -9.9322 2.00000
19 -9.7458 2.00000
20 -9.2382 2.00000
21 -7.8137 2.00000
22 -7.5589 2.00000
23 -7.0956 2.00000
24 -6.5937 2.00000
25 -6.5103 2.00000
26 -6.0067 2.00000
27 -5.9129 2.00000
28 -5.6165 2.00000
29 -2.5460 1.03148
30 -0.0844 -0.00000
31 0.3186 -0.00000
32 0.6253 -0.00000
33 1.0766 -0.00000
34 1.1731 -0.00000
35 1.2913 -0.00000
36 1.4376 -0.00000
37 1.5836 -0.00000
38 1.7088 -0.00000
39 1.8004 -0.00000
40 2.1962 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4500 2.00000
2 -24.7767 2.00000
3 -24.3119 2.00000
4 -24.1910 2.00000
5 -17.0454 2.00000
6 -16.3247 2.00000
7 -16.0029 2.00000
8 -15.9500 2.00000
9 -13.0265 2.00000
10 -11.7197 2.00000
11 -11.4041 2.00000
12 -11.3450 2.00000
13 -10.6782 2.00000
14 -10.5848 2.00000
15 -10.4413 2.00000
16 -10.2531 2.00000
17 -10.0761 2.00000
18 -9.9315 2.00000
19 -9.7488 2.00000
20 -9.2388 2.00000
21 -7.8136 2.00000
22 -7.5587 2.00000
23 -7.0950 2.00000
24 -6.5947 2.00000
25 -6.5081 2.00000
26 -6.0067 2.00000
27 -5.9145 2.00000
28 -5.6177 2.00000
29 -2.5374 0.95839
30 0.0536 -0.00000
31 0.2839 -0.00000
32 0.5324 -0.00000
33 0.9693 -0.00000
34 1.2364 -0.00000
35 1.2978 -0.00000
36 1.4823 -0.00000
37 1.5466 -0.00000
38 1.7245 -0.00000
39 1.8730 -0.00000
40 1.9910 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.4500 2.00000
2 -24.7768 2.00000
3 -24.3119 2.00000
4 -24.1909 2.00000
5 -17.0451 2.00000
6 -16.3252 2.00000
7 -16.0030 2.00000
8 -15.9498 2.00000
9 -13.0267 2.00000
10 -11.7183 2.00000
11 -11.4050 2.00000
12 -11.3448 2.00000
13 -10.6785 2.00000
14 -10.5847 2.00000
15 -10.4425 2.00000
16 -10.2525 2.00000
17 -10.0774 2.00000
18 -9.9322 2.00000
19 -9.7459 2.00000
20 -9.2384 2.00000
21 -7.8152 2.00000
22 -7.5572 2.00000
23 -7.0950 2.00000
24 -6.5938 2.00000
25 -6.5101 2.00000
26 -6.0067 2.00000
27 -5.9136 2.00000
28 -5.6153 2.00000
29 -2.5479 1.04750
30 0.1651 -0.00000
31 0.2749 -0.00000
32 0.4332 -0.00000
33 0.6865 -0.00000
34 1.2556 -0.00000
35 1.2950 -0.00000
36 1.6195 -0.00000
37 1.7585 -0.00000
38 1.7863 -0.00000
39 1.9357 -0.00000
40 2.0448 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.4499 2.00000
2 -24.7768 2.00000
3 -24.3120 2.00000
4 -24.1909 2.00000
5 -17.0453 2.00000
6 -16.3248 2.00000
7 -16.0029 2.00000
8 -15.9499 2.00000
9 -13.0266 2.00000
10 -11.7200 2.00000
11 -11.4048 2.00000
12 -11.3449 2.00000
13 -10.6777 2.00000
14 -10.5851 2.00000
15 -10.4415 2.00000
16 -10.2516 2.00000
17 -10.0767 2.00000
18 -9.9318 2.00000
19 -9.7485 2.00000
20 -9.2381 2.00000
21 -7.8135 2.00000
22 -7.5585 2.00000
23 -7.0949 2.00000
24 -6.5948 2.00000
25 -6.5081 2.00000
26 -6.0063 2.00000
27 -5.9142 2.00000
28 -5.6169 2.00000
29 -2.5451 1.02378
30 0.1875 -0.00000
31 0.3980 -0.00000
32 0.4126 -0.00000
33 0.6684 -0.00000
34 0.9873 -0.00000
35 1.3464 -0.00000
36 1.5134 -0.00000
37 1.7152 -0.00000
38 1.8258 -0.00000
39 1.9275 -0.00000
40 2.1230 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.4500 2.00000
2 -24.7767 2.00000
3 -24.3119 2.00000
4 -24.1909 2.00000
5 -17.0451 2.00000
6 -16.3250 2.00000
7 -16.0028 2.00000
8 -15.9500 2.00000
9 -13.0266 2.00000
10 -11.7180 2.00000
11 -11.4044 2.00000
12 -11.3448 2.00000
13 -10.6795 2.00000
14 -10.5846 2.00000
15 -10.4420 2.00000
16 -10.2527 2.00000
17 -10.0757 2.00000
18 -9.9316 2.00000
19 -9.7487 2.00000
20 -9.2390 2.00000
21 -7.8153 2.00000
22 -7.5569 2.00000
23 -7.0946 2.00000
24 -6.5949 2.00000
25 -6.5081 2.00000
26 -6.0065 2.00000
27 -5.9148 2.00000
28 -5.6169 2.00000
29 -2.5393 0.97453
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35 1.3823 -0.00000
36 1.4901 -0.00000
37 1.7648 -0.00000
38 1.8164 -0.00000
39 1.9460 -0.00000
40 2.0318 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.4498 2.00000
2 -24.7764 2.00000
3 -24.3115 2.00000
4 -24.1905 2.00000
5 -17.0449 2.00000
6 -16.3250 2.00000
7 -16.0026 2.00000
8 -15.9498 2.00000
9 -13.0264 2.00000
10 -11.7178 2.00000
11 -11.4048 2.00000
12 -11.3445 2.00000
13 -10.6787 2.00000
14 -10.5843 2.00000
15 -10.4419 2.00000
16 -10.2508 2.00000
17 -10.0760 2.00000
18 -9.9316 2.00000
19 -9.7481 2.00000
20 -9.2378 2.00000
21 -7.8146 2.00000
22 -7.5564 2.00000
23 -7.0938 2.00000
24 -6.5940 2.00000
25 -6.5074 2.00000
26 -6.0056 2.00000
27 -5.9139 2.00000
28 -5.6152 2.00000
29 -2.5467 1.03747
30 0.3399 -0.00000
31 0.4355 -0.00000
32 0.5419 -0.00000
33 0.6597 -0.00000
34 0.8487 -0.00000
35 0.9732 -0.00000
36 1.2639 -0.00000
37 1.4121 -0.00000
38 1.7821 -0.00000
39 2.0717 -0.00000
40 2.2185 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.644 27.416 -0.014 -0.004 -0.003 -0.027 -0.007 -0.005
27.416 38.266 -0.020 -0.006 -0.004 -0.037 -0.010 -0.007
-0.014 -0.020 4.348 0.000 0.001 8.112 0.001 0.001
-0.004 -0.006 0.000 4.345 -0.000 0.001 8.107 -0.001
-0.003 -0.004 0.001 -0.000 4.347 0.001 -0.001 8.109
-0.027 -0.037 8.112 0.001 0.001 15.145 0.001 0.002
-0.007 -0.010 0.001 8.107 -0.001 0.001 15.134 -0.001
-0.005 -0.007 0.001 -0.001 8.109 0.002 -0.001 15.140
total augmentation occupancy for first ion, spin component: 1
11.477 -6.002 0.114 -0.042 0.287 -0.063 0.010 -0.123
-6.002 3.331 0.015 0.047 -0.167 0.016 -0.011 0.072
0.114 0.015 5.301 -0.063 -0.093 -1.721 0.025 0.015
-0.042 0.047 -0.063 5.210 -0.006 0.024 -1.651 0.005
0.287 -0.167 -0.093 -0.006 5.423 0.015 0.005 -1.752
-0.063 0.016 -1.721 0.024 0.015 0.581 -0.009 -0.003
0.010 -0.011 0.025 -1.651 0.005 -0.009 0.549 -0.002
-0.123 0.072 0.015 0.005 -1.752 -0.003 -0.002 0.591
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 840.80679 779.08797 236.47422 -421.61757 150.35076 -24.50109
Hartree 1508.65910 1465.95616 1101.91783 -282.87801 99.40916 -12.87163
E(xc) -233.74252 -233.76129 -234.36357 -0.21789 0.20797 0.02035
Local -2962.19349 -2855.61298 -1979.94324 687.90114 -241.52354 36.35492
n-local -118.41070 -117.88721 -122.50206 -4.62894 1.66151 0.38787
augment 21.68304 21.33868 23.63680 1.35502 -0.65536 -0.05769
Kinetic 930.43046 926.68976 959.01002 23.08517 -10.69375 -0.96638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5197916 -1.9413749 -3.5224682 2.9989165 -1.2432502 -1.6336542
in kB -0.8327983 -3.1104269 -5.6436187 4.8047960 -1.9919072 -2.6174037
external PRESSURE = -3.1956146 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.164E+02 0.578E+02 0.560E+00 -.151E+02 -.525E+02 0.634E+00 -.142E+01 -.464E+01 -.749E+00 -.102E-03 -.277E-03 0.472E-05
-.198E+03 -.112E+03 0.115E+03 0.232E+03 0.110E+03 -.117E+03 -.340E+02 0.145E+01 0.278E+01 -.144E-03 -.361E-04 -.459E-04
-.749E+02 0.168E+03 -.210E+03 0.819E+02 -.202E+03 0.221E+03 -.736E+01 0.335E+02 -.120E+02 -.264E-03 0.348E-03 0.437E-03
0.504E+02 0.221E+03 0.736E+02 -.735E+02 -.242E+03 -.757E+02 0.215E+02 0.210E+02 0.249E+01 0.391E-04 -.533E-03 0.272E-03
0.202E+03 0.192E+03 0.803E+00 -.213E+03 -.226E+03 -.382E+01 0.118E+02 0.326E+02 0.307E+01 -.195E-03 -.256E-03 0.351E-03
0.373E+02 -.193E+03 0.115E+03 -.412E+02 0.199E+03 -.118E+03 0.410E+01 -.524E+01 0.224E+01 -.125E-04 -.356E-03 0.182E-03
-.586E+02 -.130E+03 -.174E+03 0.600E+02 0.135E+03 0.178E+03 -.148E+01 -.549E+01 -.332E+01 -.435E-03 0.170E-03 0.336E-03
-.188E+03 0.894E+02 0.796E+02 0.197E+03 -.902E+02 -.818E+02 -.743E+01 0.783E+00 0.212E+01 -.177E-03 -.269E-04 0.715E-04
0.192E+03 -.996E+02 -.285E+02 -.196E+03 0.105E+03 0.281E+02 0.489E+01 -.508E+01 -.101E+01 0.319E-03 -.464E-03 0.472E-03
-.162E+02 -.778E+02 -.110E+02 0.182E+02 0.828E+02 0.131E+02 -.165E+01 -.492E+01 -.231E+01 -.971E-04 0.264E-05 0.949E-04
0.583E+02 -.385E+02 0.903E+01 -.643E+02 0.381E+02 -.736E+01 0.580E+01 0.641E+00 -.184E+01 -.424E-05 -.148E-04 0.458E-04
0.668E+01 -.271E+02 0.791E+02 -.661E+01 0.275E+02 -.851E+02 0.352E+00 -.324E+00 0.571E+01 -.795E-04 -.713E-04 -.541E-04
0.342E+02 -.629E+02 -.260E+02 -.382E+02 0.669E+02 0.250E+02 0.400E+01 -.382E+01 0.101E+01 -.800E-04 -.631E-05 0.111E-03
-.698E+02 -.412E+02 -.140E+02 0.754E+02 0.437E+02 0.126E+02 -.523E+01 -.218E+01 0.133E+01 -.139E-03 -.433E-04 0.569E-04
-.614E+01 -.155E+01 -.785E+02 0.602E+01 0.406E+00 0.841E+02 0.819E-01 0.101E+01 -.560E+01 -.150E-03 0.351E-04 -.223E-04
-.488E+02 -.313E+02 0.520E+02 0.507E+02 0.362E+02 -.554E+02 -.176E+01 -.451E+01 0.325E+01 -.923E-04 -.128E-03 0.874E-04
-.315E+02 0.615E+02 0.426E+02 0.322E+02 -.663E+02 -.457E+02 -.113E+01 0.470E+01 0.305E+01 -.136E-03 0.165E-03 0.104E-03
-.624E+02 0.231E+02 -.425E+02 0.658E+02 -.234E+02 0.476E+02 -.313E+01 0.415E+00 -.488E+01 -.114E-03 0.264E-04 -.757E-04
0.127E+02 -.631E+02 -.439E+02 -.104E+02 0.672E+02 0.469E+02 -.255E+01 -.414E+01 -.284E+01 0.871E-04 0.268E-04 0.186E-03
0.752E+02 0.320E+00 -.327E+02 -.825E+02 -.219E+01 0.366E+02 0.581E+01 0.967E+00 -.285E+01 0.675E-04 -.422E-04 0.108E-03
0.481E+02 -.290E+02 0.591E+02 -.495E+02 0.305E+02 -.635E+02 0.113E+01 -.157E+01 0.504E+01 0.565E-04 -.354E-04 -.335E-04
0.283E+02 0.381E+02 0.397E+02 -.285E+02 -.383E+02 -.399E+02 0.918E-01 0.788E-01 0.543E-01 0.278E-04 0.248E-04 0.306E-04
-----------------------------------------------------------------------------------------------
0.755E+01 -.553E+02 0.523E+01 -.711E-14 -.853E-13 0.782E-13 -.755E+01 0.553E+02 -.524E+01 -.162E-02 -.149E-02 0.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24569 6.02598 4.98533 -0.082477 0.611917 0.444822
5.81854 7.39182 4.23188 -0.051736 -0.489255 0.165805
5.86367 6.00976 6.53987 -0.354830 -0.455255 -0.934832
5.88900 4.68185 4.22229 -1.571854 0.123151 0.412642
3.57071 6.00247 4.99156 0.987897 -0.617230 0.054595
4.99682 8.46728 3.78280 0.236427 0.294591 -0.075842
6.05608 7.22936 7.24340 -0.067893 -0.068699 0.344042
7.24447 4.54856 3.86919 0.971441 0.033510 -0.012029
2.74752 7.16034 5.10439 1.195517 0.463025 -1.350700
5.33177 9.41228 4.22675 0.374243 0.145982 -0.183209
3.98589 8.33552 4.11432 -0.162630 0.257223 -0.180464
4.94856 8.52417 2.69304 0.415602 0.071301 -0.308216
5.27009 7.96355 7.02845 -0.051799 0.211738 -0.034064
7.03160 7.64262 6.99392 0.312835 0.331358 -0.113652
6.03714 7.02812 8.32262 -0.045560 -0.132726 0.063650
7.57026 5.39715 3.26727 0.185973 0.307001 -0.116949
7.43604 3.63836 3.28610 -0.481003 -0.155742 -0.018901
7.83209 4.47827 4.78540 0.325286 0.077448 0.219904
3.26176 7.96489 5.65153 -0.259892 0.022409 0.168156
1.82641 6.98095 5.56862 -1.532512 -0.898896 1.050852
2.52459 7.50846 4.06604 -0.220882 -0.030287 0.550685
4.89502 3.90589 3.14111 -0.122152 -0.102566 -0.146297
-----------------------------------------------------------------------------------
total drift: 0.001656 -0.000292 -0.007461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.1734651768 eV
energy without entropy= -115.1171239733 energy(sigma->0) = -115.15468478
d Force = 0.7896860E-01[ 0.121E-02, 0.157E+00] d Energy = 0.7934775E-01-0.379E-03
d Force =-0.1070809E+02[-0.107E+02,-0.107E+02] d Ewald =-0.1070836E+02 0.273E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1868987E+00 (-0.1882143E+01)
number of electron 57.0000123 magnetization
augmentation part 3.0624835 magnetization
free energy = -0.115360356393E+03 energy without entropy= -0.115304013145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2854041E-01 (-0.4535451E-01)
number of electron 57.0000124 magnetization
augmentation part 3.0705709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
0.9726
free energy = -0.115388896799E+03 energy without entropy= -0.115332555252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.7372101E-02 (-0.2146374E-02)
number of electron 57.0000124 magnetization
augmentation part 3.0671759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
0.9797 2.0056
free energy = -0.115381524698E+03 energy without entropy= -0.115325183256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6146696E-03 (-0.1553611E-02)
number of electron 57.0000123 magnetization
augmentation part 3.0648962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.0839 1.0066 1.0066
free energy = -0.115380910028E+03 energy without entropy= -0.115324569027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2000444E-03 (-0.3041820E-03)
number of electron 57.0000124 magnetization
augmentation part 3.0655636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
2.4523 1.1577 1.1577 0.7243
free energy = -0.115380709984E+03 energy without entropy= -0.115324369935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4504133E-04 (-0.8959301E-04)
number of electron 57.0000124 magnetization
augmentation part 3.0665275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.3993 0.9747 0.9747 1.0931 1.0931
free energy = -0.115380755025E+03 energy without entropy= -0.115324415385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1752778E-04 (-0.1643214E-04)
number of electron 57.0000124 magnetization
augmentation part 3.0658971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
2.5474 1.4091 1.4091 1.0245 1.0245 0.7559
free energy = -0.115380737497E+03 energy without entropy= -0.115324397841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1713268E-04 (-0.6271191E-05)
number of electron 57.0000124 magnetization
augmentation part 3.0659767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3711
2.6809 1.8888 1.3973 0.9762 0.9762 0.9229 0.7553
free energy = -0.115380754630E+03 energy without entropy= -0.115324415163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1432443E-04 (-0.1812064E-05)
number of electron 57.0000124 magnetization
augmentation part 3.0660517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
2.7919 2.3178 1.0684 1.0684 1.2570 1.2570 0.9524 0.7580
free energy = -0.115380768954E+03 energy without entropy= -0.115324429739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3179226E-04 (-0.4905268E-05)
number of electron 57.0000124 magnetization
augmentation part 3.0661759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
2.9053 2.3466 1.4791 1.4791 1.0543 1.0543 0.9144 0.9144 0.7635
free energy = -0.115380800746E+03 energy without entropy= -0.115324461773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1645245E-04 (-0.2238067E-05)
number of electron 57.0000124 magnetization
augmentation part 3.0660690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
4.0508 2.5754 1.6378 1.6378 1.0710 1.0710 0.9982 0.9982 0.7844 0.7844
free energy = -0.115380817199E+03 energy without entropy= -0.115324478222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 12) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1200882E-04 (-0.4564194E-06)
number of electron 57.0000124 magnetization
augmentation part 3.0660607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
4.6939 2.5936 1.9111 1.4671 1.0663 1.0663 1.0661 1.0661 0.7582 0.9174
0.9174
free energy = -0.115380829208E+03 energy without entropy= -0.115324490293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 13) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1129724E-04 (-0.1344098E-06)
number of electron 57.0000124 magnetization
augmentation part 3.0660495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
5.3318 2.6823 2.0874 1.9109 1.0709 1.0709 1.2821 1.0289 1.0289 1.0984
0.8321 0.7509
free energy = -0.115380840505E+03 energy without entropy= -0.115324501634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 14) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8644555E-05 (-0.9296969E-07)
number of electron 57.0000124 magnetization
augmentation part 3.0660495 magnetization
free energy = -0.115380849150E+03 energy without entropy= -0.115324510314E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.8473 2 -79.8287 3 -79.7207 4 -80.3514 5 -79.9863
6 -58.7923 7 -58.9475 8 -58.9071 9 -59.2894 10 -41.1938
11 -41.5933 12 -41.1910 13 -41.2735 14 -41.0776 15 -41.1113
16 -41.2706 17 -41.2582 18 -41.3298 19 -41.6602 20 -41.3987
21 -41.4262 22 -39.0681
E-fermi : -2.4985 XC(G=0): -2.5175 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3267 2.00000
2 -24.6276 2.00000
3 -24.3923 2.00000
4 -24.2459 2.00000
5 -16.9868 2.00000
6 -16.2484 2.00000
7 -15.9854 2.00000
8 -15.9461 2.00000
9 -12.9654 2.00000
10 -11.5804 2.00000
11 -11.3561 2.00000
12 -11.3138 2.00000
13 -10.5688 2.00000
14 -10.4307 2.00000
15 -10.3668 2.00000
16 -10.2412 2.00000
17 -10.0253 2.00000
18 -9.8991 2.00000
19 -9.7692 2.00000
20 -9.2294 2.00000
21 -7.8867 2.00000
22 -7.5013 2.00000
23 -7.1544 2.00000
24 -6.6195 2.00000
25 -6.5641 2.00000
26 -6.0774 2.00000
27 -5.9607 2.00000
28 -5.6788 2.00000
29 -2.4927 0.95081
30 -0.2464 -0.00000
31 0.5568 -0.00000
32 0.8033 -0.00000
33 0.9869 -0.00000
34 1.0786 -0.00000
35 1.1958 -0.00000
36 1.4210 -0.00000
37 1.6071 -0.00000
38 1.8129 -0.00000
39 2.1108 -0.00000
40 2.1369 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3273 2.00000
2 -24.6280 2.00000
3 -24.3927 2.00000
4 -24.2462 2.00000
5 -16.9868 2.00000
6 -16.2489 2.00000
7 -15.9855 2.00000
8 -15.9465 2.00000
9 -12.9658 2.00000
10 -11.5793 2.00000
11 -11.3568 2.00000
12 -11.3137 2.00000
13 -10.5704 2.00000
14 -10.4315 2.00000
15 -10.3685 2.00000
16 -10.2414 2.00000
17 -10.0255 2.00000
18 -9.8998 2.00000
19 -9.7698 2.00000
20 -9.2302 2.00000
21 -7.8888 2.00000
22 -7.5007 2.00000
23 -7.1548 2.00000
24 -6.6199 2.00000
25 -6.5655 2.00000
26 -6.0789 2.00000
27 -5.9624 2.00000
28 -5.6789 2.00000
29 -2.4954 0.97371
30 0.0750 -0.00000
31 0.0972 -0.00000
32 0.5810 -0.00000
33 1.2180 -0.00000
34 1.2670 -0.00000
35 1.3641 -0.00000
36 1.3913 -0.00000
37 1.6256 -0.00000
38 1.7203 -0.00000
39 1.8172 -0.00000
40 2.0154 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3272 2.00000
2 -24.6280 2.00000
3 -24.3927 2.00000
4 -24.2464 2.00000
5 -16.9869 2.00000
6 -16.2487 2.00000
7 -15.9856 2.00000
8 -15.9463 2.00000
9 -12.9658 2.00000
10 -11.5811 2.00000
11 -11.3570 2.00000
12 -11.3144 2.00000
13 -10.5688 2.00000
14 -10.4320 2.00000
15 -10.3674 2.00000
16 -10.2405 2.00000
17 -10.0261 2.00000
18 -9.8999 2.00000
19 -9.7695 2.00000
20 -9.2291 2.00000
21 -7.8874 2.00000
22 -7.5020 2.00000
23 -7.1550 2.00000
24 -6.6206 2.00000
25 -6.5653 2.00000
26 -6.0789 2.00000
27 -5.9608 2.00000
28 -5.6792 2.00000
29 -2.5022 1.03156
30 -0.1298 -0.00000
31 0.3307 -0.00000
32 0.7059 -0.00000
33 1.0652 -0.00000
34 1.1628 -0.00000
35 1.2383 -0.00000
36 1.4380 -0.00000
37 1.5550 -0.00000
38 1.7089 -0.00000
39 1.7880 -0.00000
40 2.1851 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3272 2.00000
2 -24.6280 2.00000
3 -24.3927 2.00000
4 -24.2463 2.00000
5 -16.9870 2.00000
6 -16.2487 2.00000
7 -15.9854 2.00000
8 -15.9465 2.00000
9 -12.9656 2.00000
10 -11.5805 2.00000
11 -11.3567 2.00000
12 -11.3142 2.00000
13 -10.5700 2.00000
14 -10.4314 2.00000
15 -10.3672 2.00000
16 -10.2399 2.00000
17 -10.0256 2.00000
18 -9.8996 2.00000
19 -9.7722 2.00000
20 -9.2298 2.00000
21 -7.8873 2.00000
22 -7.5018 2.00000
23 -7.1548 2.00000
24 -6.6192 2.00000
25 -6.5655 2.00000
26 -6.0787 2.00000
27 -5.9623 2.00000
28 -5.6805 2.00000
29 -2.4936 0.95842
30 0.0099 -0.00000
31 0.2646 -0.00000
32 0.6125 -0.00000
33 0.9794 -0.00000
34 1.2347 -0.00000
35 1.2773 -0.00000
36 1.4687 -0.00000
37 1.5226 -0.00000
38 1.7031 -0.00000
39 1.8392 -0.00000
40 1.9791 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3272 2.00000
2 -24.6280 2.00000
3 -24.3927 2.00000
4 -24.2463 2.00000
5 -16.9867 2.00000
6 -16.2491 2.00000
7 -15.9855 2.00000
8 -15.9464 2.00000
9 -12.9659 2.00000
10 -11.5795 2.00000
11 -11.3571 2.00000
12 -11.3137 2.00000
13 -10.5700 2.00000
14 -10.4323 2.00000
15 -10.3684 2.00000
16 -10.2400 2.00000
17 -10.0258 2.00000
18 -9.9000 2.00000
19 -9.7696 2.00000
20 -9.2292 2.00000
21 -7.8889 2.00000
22 -7.5003 2.00000
23 -7.1545 2.00000
24 -6.6200 2.00000
25 -6.5656 2.00000
26 -6.0791 2.00000
27 -5.9617 2.00000
28 -5.6779 2.00000
29 -2.5041 1.04771
30 0.1285 -0.00000
31 0.2545 -0.00000
32 0.4767 -0.00000
33 0.6936 -0.00000
34 1.2474 -0.00000
35 1.3124 -0.00000
36 1.5865 -0.00000
37 1.7403 -0.00000
38 1.7568 -0.00000
39 1.9349 -0.00000
40 2.0595 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3272 2.00000
2 -24.6280 2.00000
3 -24.3927 2.00000
4 -24.2463 2.00000
5 -16.9868 2.00000
6 -16.2488 2.00000
7 -15.9854 2.00000
8 -15.9464 2.00000
9 -12.9657 2.00000
10 -11.5811 2.00000
11 -11.3571 2.00000
12 -11.3141 2.00000
13 -10.5695 2.00000
14 -10.4321 2.00000
15 -10.3672 2.00000
16 -10.2387 2.00000
17 -10.0258 2.00000
18 -9.8999 2.00000
19 -9.7719 2.00000
20 -9.2289 2.00000
21 -7.8873 2.00000
22 -7.5017 2.00000
23 -7.1545 2.00000
24 -6.6192 2.00000
25 -6.5657 2.00000
26 -6.0791 2.00000
27 -5.9611 2.00000
28 -5.6797 2.00000
29 -2.5014 1.02473
30 0.1349 -0.00000
31 0.3828 -0.00000
32 0.4492 -0.00000
33 0.7007 -0.00000
34 0.9824 -0.00000
35 1.3221 -0.00000
36 1.5085 -0.00000
37 1.7183 -0.00000
38 1.7869 -0.00000
39 1.8967 -0.00000
40 2.1153 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3272 2.00000
2 -24.6280 2.00000
3 -24.3926 2.00000
4 -24.2463 2.00000
5 -16.9867 2.00000
6 -16.2489 2.00000
7 -15.9853 2.00000
8 -15.9466 2.00000
9 -12.9657 2.00000
10 -11.5790 2.00000
11 -11.3569 2.00000
12 -11.3136 2.00000
13 -10.5711 2.00000
14 -10.4317 2.00000
15 -10.3682 2.00000
16 -10.2394 2.00000
17 -10.0250 2.00000
18 -9.8997 2.00000
19 -9.7721 2.00000
20 -9.2300 2.00000
21 -7.8888 2.00000
22 -7.5002 2.00000
23 -7.1544 2.00000
24 -6.6188 2.00000
25 -6.5659 2.00000
26 -6.0787 2.00000
27 -5.9627 2.00000
28 -5.6797 2.00000
29 -2.4955 0.97462
30 0.2496 -0.00000
31 0.3461 -0.00000
32 0.5568 -0.00000
33 0.6512 -0.00000
34 0.7506 -0.00000
35 1.4050 -0.00000
36 1.4747 -0.00000
37 1.7493 -0.00000
38 1.8057 -0.00000
39 1.9351 -0.00000
40 2.0582 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3270 2.00000
2 -24.6276 2.00000
3 -24.3922 2.00000
4 -24.2459 2.00000
5 -16.9865 2.00000
6 -16.2489 2.00000
7 -15.9851 2.00000
8 -15.9464 2.00000
9 -12.9655 2.00000
10 -11.5790 2.00000
11 -11.3570 2.00000
12 -11.3133 2.00000
13 -10.5703 2.00000
14 -10.4320 2.00000
15 -10.3678 2.00000
16 -10.2378 2.00000
17 -10.0250 2.00000
18 -9.8998 2.00000
19 -9.7715 2.00000
20 -9.2285 2.00000
21 -7.8883 2.00000
22 -7.4995 2.00000
23 -7.1535 2.00000
24 -6.6180 2.00000
25 -6.5652 2.00000
26 -6.0786 2.00000
27 -5.9611 2.00000
28 -5.6779 2.00000
29 -2.5030 1.03846
30 0.3430 -0.00000
31 0.4433 -0.00000
32 0.5151 -0.00000
33 0.6521 -0.00000
34 0.8445 -0.00000
35 0.9383 -0.00000
36 1.2490 -0.00000
37 1.3888 -0.00000
38 1.8647 -0.00000
39 2.0529 -0.00000
40 2.2227 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.632 27.397 -0.010 -0.002 -0.004 -0.018 -0.004 -0.008
27.397 38.240 -0.013 -0.003 -0.006 -0.025 -0.006 -0.010
-0.010 -0.013 4.349 0.000 0.001 8.115 0.000 0.001
-0.002 -0.003 0.000 4.347 -0.000 0.000 8.110 -0.000
-0.004 -0.006 0.001 -0.000 4.348 0.001 -0.000 8.112
-0.018 -0.025 8.115 0.000 0.001 15.149 0.000 0.002
-0.004 -0.006 0.000 8.110 -0.000 0.000 15.140 -0.000
-0.008 -0.010 0.001 -0.000 8.112 0.002 -0.000 15.144
total augmentation occupancy for first ion, spin component: 1
12.272 -6.476 0.211 0.150 0.309 -0.096 -0.063 -0.133
-6.476 3.607 -0.049 -0.070 -0.182 0.039 0.033 0.078
0.211 -0.049 5.487 -0.249 0.070 -1.791 0.096 -0.045
0.150 -0.070 -0.249 5.611 0.097 0.095 -1.803 -0.034
0.309 -0.182 0.070 0.097 5.807 -0.045 -0.034 -1.897
-0.096 0.039 -1.791 0.095 -0.045 0.608 -0.036 0.019
-0.063 0.033 0.096 -1.803 -0.034 -0.036 0.606 0.013
-0.133 0.078 -0.045 -0.034 -1.897 0.019 0.013 0.645
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 837.90071 781.78215 244.93451 -412.50215 144.86976 -19.87774
Hartree 1512.70600 1469.58494 1103.83612 -280.67368 98.98851 -14.00399
E(xc) -233.58140 -233.53779 -234.16982 -0.21255 0.21907 0.01114
Local -2966.03573 -2861.84699 -1989.66714 677.20582 -236.04202 34.19390
n-local -116.50299 -116.88548 -120.98463 -4.19798 1.16800 0.53198
augment 21.60959 21.28584 23.57856 1.31234 -0.60954 -0.08349
Kinetic 928.64779 925.09694 957.63212 21.69204 -9.69785 -1.06578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0084902 -2.2728721 -2.5927448 2.6238377 -1.1040657 -0.2939806
in kB -4.8201347 -3.6415441 -4.1540370 4.2038532 -1.7689090 -0.4710090
external PRESSURE = -4.2052386 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.177E+02 0.525E+02 0.298E+01 -.161E+02 -.481E+02 -.175E+01 -.137E+01 -.483E+01 -.144E+01 0.106E-03 -.266E-03 -.133E-03
-.197E+03 -.117E+03 0.119E+03 0.231E+03 0.116E+03 -.123E+03 -.342E+02 0.109E+01 0.389E+01 0.339E-03 -.869E-03 0.766E-04
-.782E+02 0.167E+03 -.216E+03 0.862E+02 -.201E+03 0.228E+03 -.812E+01 0.341E+02 -.119E+02 0.370E-04 -.419E-03 -.743E-03
0.455E+02 0.225E+03 0.754E+02 -.672E+02 -.246E+03 -.772E+02 0.208E+02 0.212E+02 0.199E+01 -.816E-03 0.318E-04 0.393E-04
0.207E+03 0.193E+03 0.203E+01 -.219E+03 -.227E+03 -.508E+01 0.123E+02 0.340E+02 0.307E+01 0.102E-02 -.439E-03 -.133E-03
0.403E+02 -.192E+03 0.114E+03 -.441E+02 0.197E+03 -.116E+03 0.417E+01 -.540E+01 0.223E+01 0.249E-03 -.151E-03 -.223E-03
-.583E+02 -.131E+03 -.176E+03 0.599E+02 0.136E+03 0.180E+03 -.143E+01 -.526E+01 -.348E+01 0.147E-03 -.503E-04 0.103E-03
-.186E+03 0.881E+02 0.788E+02 0.193E+03 -.889E+02 -.808E+02 -.753E+01 0.849E+00 0.211E+01 -.566E-03 0.108E-03 0.508E-04
0.194E+03 -.101E+03 -.288E+02 -.198E+03 0.107E+03 0.291E+02 0.414E+01 -.528E+01 -.440E+00 0.119E-03 -.155E-03 -.106E-05
-.184E+02 -.773E+02 -.109E+02 0.205E+02 0.824E+02 0.130E+02 -.193E+01 -.486E+01 -.234E+01 0.416E-04 0.151E-04 0.120E-05
0.582E+02 -.392E+02 0.980E+01 -.636E+02 0.389E+02 -.838E+01 0.564E+01 0.490E+00 -.169E+01 -.630E-04 -.316E-04 -.140E-04
0.461E+01 -.264E+02 0.791E+02 -.443E+01 0.267E+02 -.850E+02 0.935E-01 -.215E+00 0.570E+01 0.186E-04 -.407E-04 -.109E-03
0.331E+02 -.628E+02 -.269E+02 -.366E+02 0.664E+02 0.260E+02 0.375E+01 -.375E+01 0.862E+00 -.444E-04 0.456E-04 0.426E-04
-.690E+02 -.410E+02 -.147E+02 0.739E+02 0.432E+02 0.135E+02 -.500E+01 -.212E+01 0.122E+01 0.118E-03 0.320E-04 0.226E-04
-.610E+01 -.647E-01 -.784E+02 0.599E+01 -.110E+01 0.839E+02 0.845E-01 0.116E+01 -.551E+01 0.208E-04 0.363E-04 0.745E-04
-.484E+02 -.309E+02 0.525E+02 0.504E+02 0.357E+02 -.560E+02 -.172E+01 -.452E+01 0.333E+01 -.558E-04 0.930E-04 -.286E-04
-.293E+02 0.627E+02 0.432E+02 0.298E+02 -.679E+02 -.464E+02 -.789E+00 0.487E+01 0.312E+01 -.114E-03 0.726E-05 -.433E-05
-.623E+02 0.237E+02 -.425E+02 0.659E+02 -.241E+02 0.478E+02 -.314E+01 0.473E+00 -.497E+01 -.637E-04 0.483E-04 0.402E-04
0.145E+02 -.628E+02 -.438E+02 -.125E+02 0.666E+02 0.466E+02 -.222E+01 -.410E+01 -.285E+01 0.117E-04 0.587E-04 0.112E-03
0.722E+02 0.266E+01 -.321E+02 -.772E+02 -.415E+01 0.348E+02 0.499E+01 0.112E+01 -.251E+01 -.117E-03 0.312E-04 0.948E-04
0.492E+02 -.288E+02 0.583E+02 -.506E+02 0.304E+02 -.628E+02 0.135E+01 -.159E+01 0.503E+01 -.337E-04 0.139E-04 -.961E-04
0.274E+02 0.379E+02 0.395E+02 -.276E+02 -.381E+02 -.396E+02 0.831E-01 0.672E-01 0.394E-01 0.951E-04 0.609E-04 0.499E-04
-----------------------------------------------------------------------------------------------
0.101E+02 -.575E+02 0.450E+01 0.320E-13 -.711E-14 0.995E-13 -.101E+02 0.575E+02 -.451E+01 0.451E-03 -.184E-02 -.777E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23961 6.05926 4.99415 0.212658 -0.445713 -0.202837
5.82552 7.38827 4.23066 -0.334012 0.192063 -0.048405
5.86159 6.00980 6.51472 -0.144142 -0.095486 -0.163200
5.87810 4.69943 4.24298 -0.918299 0.114332 0.176403
3.58396 5.99113 4.99137 0.628066 -0.149649 0.017361
5.00062 8.47677 3.77519 0.369479 0.068908 -0.107991
6.05098 7.22360 7.23163 0.134998 0.305683 0.422579
7.25515 4.56033 3.87699 -0.089749 0.074341 0.116382
2.76357 7.15014 5.10177 -0.662430 0.070467 -0.169774
5.37722 9.40435 4.21910 0.211780 0.214508 -0.194432
3.96979 8.36439 4.09682 0.277398 0.256999 -0.273878
4.99429 8.51675 2.68008 0.274737 0.127461 -0.140443
5.26307 7.98486 7.03037 0.257382 -0.203972 0.029577
7.04163 7.64832 6.98710 -0.153336 0.100071 0.013809
6.03123 6.99452 8.31001 -0.034988 -0.001366 -0.073540
7.57284 5.40280 3.26654 0.209861 0.343420 -0.123735
7.38888 3.64582 3.29789 -0.251075 -0.279409 -0.125049
7.83567 4.48129 4.79076 0.416167 0.073411 0.314246
3.24030 7.97690 5.67202 -0.252133 -0.299352 -0.053977
1.80999 6.91834 5.59406 0.030347 -0.373325 0.202224
2.50527 7.49776 4.07434 -0.109056 -0.038600 0.473911
4.89445 3.90284 3.13731 -0.073652 -0.054791 -0.089230
-----------------------------------------------------------------------------------
total drift: 0.012162 -0.005102 -0.005350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.3808491495 eV
energy without entropy= -115.3245103139 energy(sigma->0) = -115.36206954
d Force = 0.2090658E+00[ 0.692E-01, 0.349E+00] d Energy = 0.2073840E+00 0.168E-02
d Force =-0.8247451E+01[-0.826E+01,-0.823E+01] d Ewald =-0.8248392E+01 0.941E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.207384 1 .order -0.209066 -0.348955 -0.069176
(g-gl).g = 0.771E+00 g.g = 0.818E+00 gl.gl = 0.939E+00
g(Force) = 0.818E+00 g(Stress)= 0.000E+00 ortho = 0.354E-02
gamma = 0.82142
trial = 0.42492
opt step = 0.53498 (harmonic = 0.52998) maximal distance =0.05757494
next E = -115.389779 (d E = -0.21631)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.7586287E-02 (-0.1257574E+00)
number of electron 57.0000131 magnetization
augmentation part 3.0615477 magnetization
free energy = -0.115388426792E+03 energy without entropy= -0.115332087718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1879340E-02 (-0.2980424E-02)
number of electron 57.0000132 magnetization
augmentation part 3.0630659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
0.9891
free energy = -0.115390306132E+03 energy without entropy= -0.115333967660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.4861139E-03 (-0.1431913E-03)
number of electron 57.0000132 magnetization
augmentation part 3.0625337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
0.9777 2.0302
free energy = -0.115389820018E+03 energy without entropy= -0.115333481481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2054401E-04 (-0.1072081E-03)
number of electron 57.0000132 magnetization
augmentation part 3.0620128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.0931 1.0291 1.0291
free energy = -0.115389799474E+03 energy without entropy= -0.115333461043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1600345E-04 (-0.2303105E-04)
number of electron 57.0000132 magnetization
augmentation part 3.0621589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
2.4500 1.1622 1.1622 0.6957
free energy = -0.115389783470E+03 energy without entropy= -0.115333445324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3657966E-05 (-0.6225187E-05)
number of electron 57.0000132 magnetization
augmentation part 3.0621589 magnetization
free energy = -0.115389787128E+03 energy without entropy= -0.115333449071E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.7974 2 -79.8431 3 -79.7402 4 -80.2778 5 -80.0084
6 -58.8177 7 -58.9705 8 -58.8871 9 -59.3151 10 -41.2087
11 -41.5890 12 -41.1949 13 -41.2555 14 -41.0520 15 -41.1070
16 -41.2747 17 -41.2555 18 -41.3385 19 -41.6509 20 -41.2783
21 -41.4422 22 -39.0426
E-fermi : -2.4900 XC(G=0): -2.5252 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3258 2.00000
2 -24.5845 2.00000
3 -24.3960 2.00000
4 -24.2592 2.00000
5 -16.9726 2.00000
6 -16.2329 2.00000
7 -15.9797 2.00000
8 -15.9413 2.00000
9 -12.9528 2.00000
10 -11.5557 2.00000
11 -11.3472 2.00000
12 -11.2992 2.00000
13 -10.5485 2.00000
14 -10.4111 2.00000
15 -10.3268 2.00000
16 -10.2404 2.00000
17 -10.0048 2.00000
18 -9.8888 2.00000
19 -9.7728 2.00000
20 -9.2247 2.00000
21 -7.9066 2.00000
22 -7.4819 2.00000
23 -7.1709 2.00000
24 -6.6449 2.00000
25 -6.5620 2.00000
26 -6.0988 2.00000
27 -5.9624 2.00000
28 -5.6945 2.00000
29 -2.4841 0.95041
30 -0.2586 -0.00000
31 0.5629 -0.00000
32 0.8007 -0.00000
33 0.9778 -0.00000
34 1.0729 -0.00000
35 1.2035 -0.00000
36 1.4072 -0.00000
37 1.5980 -0.00000
38 1.8068 -0.00000
39 2.0932 -0.00000
40 2.1368 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3264 2.00000
2 -24.5849 2.00000
3 -24.3964 2.00000
4 -24.2595 2.00000
5 -16.9726 2.00000
6 -16.2333 2.00000
7 -15.9798 2.00000
8 -15.9416 2.00000
9 -12.9532 2.00000
10 -11.5547 2.00000
11 -11.3480 2.00000
12 -11.2989 2.00000
13 -10.5500 2.00000
14 -10.4123 2.00000
15 -10.3283 2.00000
16 -10.2406 2.00000
17 -10.0050 2.00000
18 -9.8895 2.00000
19 -9.7734 2.00000
20 -9.2255 2.00000
21 -7.9086 2.00000
22 -7.4813 2.00000
23 -7.1713 2.00000
24 -6.6453 2.00000
25 -6.5634 2.00000
26 -6.1003 2.00000
27 -5.9641 2.00000
28 -5.6946 2.00000
29 -2.4869 0.97340
30 0.0653 -0.00000
31 0.0855 -0.00000
32 0.5932 -0.00000
33 1.2136 -0.00000
34 1.2636 -0.00000
35 1.3477 -0.00000
36 1.3897 -0.00000
37 1.6214 -0.00000
38 1.7064 -0.00000
39 1.8095 -0.00000
40 2.0166 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3262 2.00000
2 -24.5849 2.00000
3 -24.3964 2.00000
4 -24.2596 2.00000
5 -16.9727 2.00000
6 -16.2332 2.00000
7 -15.9799 2.00000
8 -15.9414 2.00000
9 -12.9532 2.00000
10 -11.5565 2.00000
11 -11.3481 2.00000
12 -11.2998 2.00000
13 -10.5487 2.00000
14 -10.4120 2.00000
15 -10.3277 2.00000
16 -10.2398 2.00000
17 -10.0055 2.00000
18 -9.8897 2.00000
19 -9.7732 2.00000
20 -9.2243 2.00000
21 -7.9073 2.00000
22 -7.4825 2.00000
23 -7.1715 2.00000
24 -6.6461 2.00000
25 -6.5632 2.00000
26 -6.1004 2.00000
27 -5.9625 2.00000
28 -5.6949 2.00000
29 -2.4937 1.03161
30 -0.1430 -0.00000
31 0.3269 -0.00000
32 0.7185 -0.00000
33 1.0591 -0.00000
34 1.1593 -0.00000
35 1.2218 -0.00000
36 1.4351 -0.00000
37 1.5482 -0.00000
38 1.7040 -0.00000
39 1.7768 -0.00000
40 2.1797 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3263 2.00000
2 -24.5849 2.00000
3 -24.3964 2.00000
4 -24.2596 2.00000
5 -16.9727 2.00000
6 -16.2332 2.00000
7 -15.9798 2.00000
8 -15.9417 2.00000
9 -12.9531 2.00000
10 -11.5558 2.00000
11 -11.3479 2.00000
12 -11.2996 2.00000
13 -10.5496 2.00000
14 -10.4118 2.00000
15 -10.3273 2.00000
16 -10.2389 2.00000
17 -10.0052 2.00000
18 -9.8894 2.00000
19 -9.7757 2.00000
20 -9.2250 2.00000
21 -7.9072 2.00000
22 -7.4824 2.00000
23 -7.1713 2.00000
24 -6.6443 2.00000
25 -6.5637 2.00000
26 -6.1002 2.00000
27 -5.9638 2.00000
28 -5.6963 2.00000
29 -2.4851 0.95840
30 -0.0038 -0.00000
31 0.2564 -0.00000
32 0.6229 -0.00000
33 0.9801 -0.00000
34 1.2305 -0.00000
35 1.2661 -0.00000
36 1.4665 -0.00000
37 1.5149 -0.00000
38 1.6934 -0.00000
39 1.8284 -0.00000
40 1.9731 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3262 2.00000
2 -24.5849 2.00000
3 -24.3964 2.00000
4 -24.2595 2.00000
5 -16.9725 2.00000
6 -16.2335 2.00000
7 -15.9798 2.00000
8 -15.9415 2.00000
9 -12.9533 2.00000
10 -11.5551 2.00000
11 -11.3482 2.00000
12 -11.2989 2.00000
13 -10.5498 2.00000
14 -10.4129 2.00000
15 -10.3283 2.00000
16 -10.2394 2.00000
17 -10.0051 2.00000
18 -9.8899 2.00000
19 -9.7732 2.00000
20 -9.2245 2.00000
21 -7.9088 2.00000
22 -7.4809 2.00000
23 -7.1710 2.00000
24 -6.6455 2.00000
25 -6.5634 2.00000
26 -6.1006 2.00000
27 -5.9633 2.00000
28 -5.6936 2.00000
29 -2.4956 1.04781
30 0.1160 -0.00000
31 0.2461 -0.00000
32 0.4794 -0.00000
33 0.6939 -0.00000
34 1.2362 -0.00000
35 1.3161 -0.00000
36 1.5759 -0.00000
37 1.7320 -0.00000
38 1.7486 -0.00000
39 1.9308 -0.00000
40 2.0600 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3262 2.00000
2 -24.5849 2.00000
3 -24.3964 2.00000
4 -24.2595 2.00000
5 -16.9726 2.00000
6 -16.2333 2.00000
7 -15.9797 2.00000
8 -15.9416 2.00000
9 -12.9531 2.00000
10 -11.5564 2.00000
11 -11.3483 2.00000
12 -11.2994 2.00000
13 -10.5494 2.00000
14 -10.4122 2.00000
15 -10.3275 2.00000
16 -10.2379 2.00000
17 -10.0052 2.00000
18 -9.8898 2.00000
19 -9.7754 2.00000
20 -9.2242 2.00000
21 -7.9072 2.00000
22 -7.4822 2.00000
23 -7.1710 2.00000
24 -6.6443 2.00000
25 -6.5639 2.00000
26 -6.1007 2.00000
27 -5.9626 2.00000
28 -5.6954 2.00000
29 -2.4930 1.02499
30 0.1201 -0.00000
31 0.3729 -0.00000
32 0.4518 -0.00000
33 0.7073 -0.00000
34 0.9754 -0.00000
35 1.3117 -0.00000
36 1.5043 -0.00000
37 1.7175 -0.00000
38 1.7762 -0.00000
39 1.8878 -0.00000
40 2.1093 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3262 2.00000
2 -24.5849 2.00000
3 -24.3964 2.00000
4 -24.2595 2.00000
5 -16.9725 2.00000
6 -16.2334 2.00000
7 -15.9796 2.00000
8 -15.9418 2.00000
9 -12.9531 2.00000
10 -11.5545 2.00000
11 -11.3481 2.00000
12 -11.2988 2.00000
13 -10.5507 2.00000
14 -10.4125 2.00000
15 -10.3281 2.00000
16 -10.2385 2.00000
17 -10.0046 2.00000
18 -9.8896 2.00000
19 -9.7756 2.00000
20 -9.2252 2.00000
21 -7.9086 2.00000
22 -7.4807 2.00000
23 -7.1710 2.00000
24 -6.6440 2.00000
25 -6.5640 2.00000
26 -6.1003 2.00000
27 -5.9643 2.00000
28 -5.6954 2.00000
29 -2.4870 0.97462
30 0.2413 -0.00000
31 0.3348 -0.00000
32 0.5473 -0.00000
33 0.6634 -0.00000
34 0.7404 -0.00000
35 1.4064 -0.00000
36 1.4655 -0.00000
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38 1.8017 -0.00000
39 1.9257 -0.00000
40 2.0628 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3261 2.00000
2 -24.5845 2.00000
3 -24.3960 2.00000
4 -24.2591 2.00000
5 -16.9723 2.00000
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19 -9.7750 2.00000
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22 -7.4801 2.00000
23 -7.1701 2.00000
24 -6.6432 2.00000
25 -6.5633 2.00000
26 -6.1003 2.00000
27 -5.9625 2.00000
28 -5.6936 2.00000
29 -2.4946 1.03875
30 0.3351 -0.00000
31 0.4372 -0.00000
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33 0.6480 -0.00000
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36 1.2430 -0.00000
37 1.3751 -0.00000
38 1.8797 -0.00000
39 2.0471 -0.00000
40 2.2179 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.393 -0.008 -0.002 -0.004 -0.016 -0.004 -0.008
27.393 38.234 -0.012 -0.003 -0.006 -0.022 -0.005 -0.011
-0.008 -0.012 4.350 -0.000 0.001 8.115 -0.000 0.001
-0.002 -0.003 -0.000 4.347 -0.000 -0.000 8.111 -0.000
-0.004 -0.006 0.001 -0.000 4.349 0.001 -0.000 8.113
-0.016 -0.022 8.115 -0.000 0.001 15.150 -0.000 0.003
-0.004 -0.005 -0.000 8.111 -0.000 -0.000 15.141 -0.000
-0.008 -0.011 0.001 -0.000 8.113 0.003 -0.000 15.146
total augmentation occupancy for first ion, spin component: 1
12.483 -6.603 0.235 0.202 0.317 -0.104 -0.083 -0.137
-6.603 3.681 -0.066 -0.102 -0.187 0.045 0.045 0.080
0.235 -0.066 5.533 -0.301 0.114 -1.809 0.116 -0.061
0.202 -0.102 -0.301 5.720 0.126 0.115 -1.845 -0.045
0.317 -0.187 0.114 0.126 5.909 -0.061 -0.045 -1.935
-0.104 0.045 -1.809 0.115 -0.061 0.614 -0.044 0.025
-0.083 0.045 0.116 -1.845 -0.045 -0.044 0.622 0.017
-0.137 0.080 -0.061 -0.045 -1.935 0.025 0.017 0.660
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 837.35435 782.40298 247.00087 -410.15855 143.36997 -18.69356
Hartree 1513.78831 1470.52282 1104.28264 -280.07085 98.86448 -14.29982
E(xc) -233.53461 -233.47502 -234.11572 -0.21199 0.22232 0.00873
Local -2967.17429 -2863.41157 -1992.01488 674.40627 -234.54360 33.63674
n-local -116.00442 -116.61598 -120.57342 -4.08368 1.03426 0.57440
augment 21.58936 21.27305 23.56327 1.30097 -0.59757 -0.08967
Kinetic 928.18889 924.68381 957.29946 21.34262 -9.43602 -1.09569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5448825 -2.3723780 -2.3102483 2.5247842 -1.0861681 0.0411378
in kB -5.6795304 -3.8009702 -3.7014275 4.0451520 -1.7402339 0.0659101
external PRESSURE = -4.3939760 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.181E+02 0.510E+02 0.358E+01 -.164E+02 -.468E+02 -.234E+01 -.138E+01 -.485E+01 -.162E+01 0.233E-02 0.417E-02 0.120E-02
-.197E+03 -.118E+03 0.120E+03 0.231E+03 0.117E+03 -.124E+03 -.343E+02 0.101E+01 0.418E+01 -.222E-02 0.340E-02 0.501E-02
-.791E+02 0.167E+03 -.217E+03 0.873E+02 -.201E+03 0.229E+03 -.831E+01 0.343E+02 -.118E+02 -.476E-02 0.133E-01 -.816E-02
0.442E+02 0.226E+03 0.758E+02 -.656E+02 -.247E+03 -.776E+02 0.206E+02 0.213E+02 0.185E+01 -.719E-02 0.163E-01 0.110E-01
0.208E+03 0.193E+03 0.234E+01 -.220E+03 -.227E+03 -.541E+01 0.124E+02 0.343E+02 0.307E+01 0.751E-02 0.117E-01 0.449E-02
0.411E+02 -.191E+03 0.114E+03 -.449E+02 0.197E+03 -.116E+03 0.419E+01 -.544E+01 0.223E+01 0.832E-03 0.517E-02 -.239E-02
-.583E+02 -.131E+03 -.176E+03 0.599E+02 0.137E+03 0.180E+03 -.141E+01 -.521E+01 -.351E+01 -.934E-03 0.560E-02 0.243E-02
-.185E+03 0.878E+02 0.786E+02 0.193E+03 -.886E+02 -.805E+02 -.755E+01 0.864E+00 0.210E+01 -.579E-02 0.484E-02 0.376E-02
0.194E+03 -.102E+03 -.289E+02 -.199E+03 0.107E+03 0.293E+02 0.397E+01 -.533E+01 -.302E+00 -.116E-02 0.931E-02 0.387E-03
-.189E+02 -.772E+02 -.108E+02 0.211E+02 0.822E+02 0.130E+02 -.200E+01 -.483E+01 -.234E+01 -.326E-04 -.805E-03 -.218E-03
0.582E+02 -.393E+02 0.100E+02 -.634E+02 0.391E+02 -.864E+01 0.560E+01 0.453E+00 -.165E+01 -.578E-03 0.351E-03 0.307E-03
0.408E+01 -.262E+02 0.791E+02 -.387E+01 0.265E+02 -.849E+02 0.263E-01 -.186E+00 0.569E+01 0.162E-03 0.489E-03 0.116E-03
0.328E+02 -.628E+02 -.271E+02 -.362E+02 0.662E+02 0.263E+02 0.369E+01 -.373E+01 0.826E+00 -.162E-04 0.632E-04 0.814E-05
-.688E+02 -.409E+02 -.149E+02 0.735E+02 0.431E+02 0.138E+02 -.495E+01 -.210E+01 0.120E+01 -.707E-03 0.458E-03 0.328E-03
-.609E+01 0.315E+00 -.784E+02 0.598E+01 -.148E+01 0.838E+02 0.853E-01 0.120E+01 -.548E+01 -.158E-03 0.100E-02 -.524E-03
-.483E+02 -.307E+02 0.526E+02 0.503E+02 0.356E+02 -.561E+02 -.171E+01 -.453E+01 0.335E+01 -.119E-03 0.188E-02 -.877E-04
-.287E+02 0.630E+02 0.433E+02 0.292E+02 -.682E+02 -.466E+02 -.695E+00 0.491E+01 0.313E+01 0.137E-04 -.247E-03 -.561E-04
-.623E+02 0.238E+02 -.425E+02 0.659E+02 -.242E+02 0.478E+02 -.314E+01 0.488E+00 -.500E+01 0.362E-05 0.869E-03 0.112E-02
0.150E+02 -.627E+02 -.438E+02 -.131E+02 0.664E+02 0.465E+02 -.213E+01 -.409E+01 -.285E+01 0.602E-03 0.607E-03 0.199E-03
0.715E+02 0.320E+01 -.319E+02 -.759E+02 -.458E+01 0.343E+02 0.480E+01 0.114E+01 -.243E+01 -.863E-05 0.109E-02 0.253E-03
0.494E+02 -.288E+02 0.581E+02 -.509E+02 0.303E+02 -.626E+02 0.140E+01 -.160E+01 0.503E+01 0.247E-03 0.108E-02 0.567E-04
0.272E+02 0.379E+02 0.394E+02 -.274E+02 -.380E+02 -.395E+02 0.811E-01 0.643E-01 0.358E-01 -.958E-06 0.750E-03 0.343E-03
-----------------------------------------------------------------------------------------------
0.108E+02 -.582E+02 0.432E+01 -.426E-13 -.853E-13 -.213E-13 -.108E+02 0.581E+02 -.433E+01 -.120E-01 0.814E-01 0.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23804 6.06788 4.99643 0.278733 -0.708962 -0.381259
5.82733 7.38735 4.23034 -0.397735 0.370218 -0.108938
5.86105 6.00981 6.50821 -0.079854 -0.008884 0.059926
5.87528 4.70399 4.24834 -0.765797 0.107638 0.116185
3.58739 5.98819 4.99132 0.526064 -0.030124 0.007106
5.00161 8.47922 3.77322 0.405678 0.020110 -0.122685
6.04965 7.22210 7.22858 0.187907 0.398388 0.451738
7.25791 4.56338 3.87901 -0.341903 0.077121 0.139181
2.76773 7.14750 5.10109 -1.073352 -0.023360 0.101330
5.38899 9.40229 4.21712 0.166197 0.225902 -0.199132
3.96562 8.37186 4.09229 0.390165 0.253905 -0.296442
5.00613 8.51483 2.67673 0.235319 0.141166 -0.091291
5.26125 7.99038 7.03087 0.332460 -0.309666 0.042649
7.04423 7.64979 6.98534 -0.267134 0.041732 0.043317
6.02971 6.98582 8.30675 -0.032025 0.033927 -0.110610
7.57351 5.40426 3.26635 0.216589 0.351485 -0.125920
7.37666 3.64775 3.30095 -0.194535 -0.302833 -0.146722
7.83660 4.48207 4.79215 0.440347 0.070935 0.338655
3.23475 7.98001 5.67733 -0.249591 -0.387450 -0.114051
1.80573 6.90213 5.60066 0.363718 -0.234946 0.014535
2.50026 7.49499 4.07649 -0.079926 -0.043363 0.457440
4.89430 3.90205 3.13632 -0.061325 -0.042940 -0.075014
-----------------------------------------------------------------------------------
total drift: 0.007762 0.005746 0.003873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.3897871284 eV
energy without entropy= -115.3334490712 energy(sigma->0) = -115.37100778
d Force = 0.8907716E-02[-0.102E-03, 0.179E-01] d Energy = 0.8937979E-02-0.303E-04
d Force =-0.2140826E+01[-0.214E+01,-0.214E+01] d Ewald =-0.2140842E+01 0.166E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7035816E-01 (-0.8687032E+00)
number of electron 57.0000127 magnetization
augmentation part 3.0600839 magnetization
free energy = -0.115460141628E+03 energy without entropy= -0.115403800990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1755893E-01 (-0.2326842E-01)
number of electron 57.0000127 magnetization
augmentation part 3.0608240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
0.9560
free energy = -0.115477700558E+03 energy without entropy= -0.115421357779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.3201862E-02 (-0.7910307E-03)
number of electron 57.0000127 magnetization
augmentation part 3.0598672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
1.0168 1.8892
free energy = -0.115474498696E+03 energy without entropy= -0.115418155900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3731795E-03 (-0.6587586E-03)
number of electron 57.0000127 magnetization
augmentation part 3.0588419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
1.9555 0.9862 0.9862
free energy = -0.115474125517E+03 energy without entropy= -0.115417782627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5455625E-05 (-0.1355818E-03)
number of electron 57.0000127 magnetization
augmentation part 3.0591809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
2.3860 1.1336 1.1336 0.7611
free energy = -0.115474120061E+03 energy without entropy= -0.115417776660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2378872E-04 (-0.2869161E-04)
number of electron 57.0000127 magnetization
augmentation part 3.0595888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.2956 1.0480 1.0480 1.0055 1.0055
free energy = -0.115474143850E+03 energy without entropy= -0.115417800262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1644808E-05 (-0.3292779E-05)
number of electron 57.0000127 magnetization
augmentation part 3.0595888 magnetization
free energy = -0.115474145495E+03 energy without entropy= -0.115417802001E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6582 2 -79.7894 3 -79.6508 4 -80.3096 5 -79.9039
6 -58.8078 7 -58.9453 8 -58.9732 9 -59.3026 10 -41.1675
11 -41.5219 12 -41.1501 13 -41.2924 14 -41.0978 15 -41.1881
16 -41.2471 17 -41.2122 18 -41.2994 19 -41.6115 20 -41.3731
21 -41.5740 22 -39.0729
E-fermi : -2.5259 XC(G=0): -2.5475 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2666 2.00000
2 -24.4792 2.00000
3 -24.2726 2.00000
4 -24.2010 2.00000
5 -16.9631 2.00000
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34 1.0680 -0.00000
35 1.1986 -0.00000
36 1.3966 -0.00000
37 1.5685 -0.00000
38 1.7789 -0.00000
39 2.0832 -0.00000
40 2.1131 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2673 2.00000
2 -24.4796 2.00000
3 -24.2730 2.00000
4 -24.2013 2.00000
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22 -7.5387 2.00000
23 -7.1700 2.00000
24 -6.6411 2.00000
25 -6.5922 2.00000
26 -6.0873 2.00000
27 -5.9398 2.00000
28 -5.6635 2.00000
29 -2.5229 0.97410
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31 0.0907 -0.00000
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33 1.2203 -0.00000
34 1.2362 -0.00000
35 1.3341 -0.00000
36 1.3777 -0.00000
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38 1.6826 -0.00000
39 1.8072 -0.00000
40 2.0146 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2671 2.00000
2 -24.4796 2.00000
3 -24.2730 2.00000
4 -24.2015 2.00000
5 -16.9632 2.00000
6 -16.2314 2.00000
7 -16.0037 2.00000
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10 -11.5128 2.00000
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12 -11.2535 2.00000
13 -10.5176 2.00000
14 -10.3588 2.00000
15 -10.2769 2.00000
16 -10.2074 2.00000
17 -9.9709 2.00000
18 -9.8541 2.00000
19 -9.7425 2.00000
20 -9.2409 2.00000
21 -7.8718 2.00000
22 -7.5403 2.00000
23 -7.1702 2.00000
24 -6.6416 2.00000
25 -6.5921 2.00000
26 -6.0876 2.00000
27 -5.9383 2.00000
28 -5.6637 2.00000
29 -2.5295 1.03047
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2672 2.00000
2 -24.4796 2.00000
3 -24.2730 2.00000
4 -24.2014 2.00000
5 -16.9632 2.00000
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24 -6.6412 2.00000
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29 -2.5212 0.96009
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2671 2.00000
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3 -24.2730 2.00000
4 -24.2013 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2671 2.00000
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3 -24.2731 2.00000
4 -24.2013 2.00000
5 -16.9631 2.00000
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27 -5.9384 2.00000
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40 2.0984 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2671 2.00000
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3 -24.2730 2.00000
4 -24.2013 2.00000
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13 -10.5199 2.00000
14 -10.3597 2.00000
15 -10.2773 2.00000
16 -10.2056 2.00000
17 -9.9702 2.00000
18 -9.8545 2.00000
19 -9.7444 2.00000
20 -9.2419 2.00000
21 -7.8735 2.00000
22 -7.5381 2.00000
23 -7.1696 2.00000
24 -6.6408 2.00000
25 -6.5918 2.00000
26 -6.0873 2.00000
27 -5.9398 2.00000
28 -5.6645 2.00000
29 -2.5231 0.97571
30 0.2169 -0.00000
31 0.3483 -0.00000
32 0.5333 -0.00000
33 0.6539 -0.00000
34 0.7175 -0.00000
35 1.4141 -0.00000
36 1.4470 -0.00000
37 1.7391 -0.00000
38 1.7896 -0.00000
39 1.9248 -0.00000
40 2.0609 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2670 2.00000
2 -24.4792 2.00000
3 -24.2726 2.00000
4 -24.2010 2.00000
5 -16.9627 2.00000
6 -16.2317 2.00000
7 -16.0031 2.00000
8 -15.9459 2.00000
9 -12.8694 2.00000
10 -11.5106 2.00000
11 -11.3035 2.00000
12 -11.2525 2.00000
13 -10.5191 2.00000
14 -10.3595 2.00000
15 -10.2768 2.00000
16 -10.2047 2.00000
17 -9.9699 2.00000
18 -9.8547 2.00000
19 -9.7437 2.00000
20 -9.2403 2.00000
21 -7.8729 2.00000
22 -7.5376 2.00000
23 -7.1688 2.00000
24 -6.6400 2.00000
25 -6.5911 2.00000
26 -6.0873 2.00000
27 -5.9382 2.00000
28 -5.6626 2.00000
29 -2.5304 1.03748
30 0.3300 -0.00000
31 0.4434 -0.00000
32 0.5048 -0.00000
33 0.6292 -0.00000
34 0.8229 -0.00000
35 0.9002 -0.00000
36 1.2190 -0.00000
37 1.3507 -0.00000
38 1.8723 -0.00000
39 2.0632 -0.00000
40 2.1976 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.618 27.378 -0.008 -0.003 -0.003 -0.016 -0.005 -0.006
27.378 38.212 -0.012 -0.004 -0.004 -0.022 -0.007 -0.008
-0.008 -0.012 4.350 0.000 0.001 8.115 0.001 0.001
-0.003 -0.004 0.000 4.347 -0.000 0.001 8.110 -0.000
-0.003 -0.004 0.001 -0.000 4.349 0.001 -0.000 8.113
-0.016 -0.022 8.115 0.001 0.001 15.149 0.001 0.002
-0.005 -0.007 0.001 8.110 -0.000 0.001 15.140 -0.000
-0.006 -0.008 0.001 -0.000 8.113 0.002 -0.000 15.146
total augmentation occupancy for first ion, spin component: 1
12.955 -6.886 -0.023 0.170 0.251 -0.000 -0.071 -0.109
-6.886 3.845 0.083 -0.082 -0.149 -0.015 0.038 0.065
-0.023 0.083 5.777 -0.178 0.028 -1.901 0.070 -0.030
0.170 -0.082 -0.178 5.855 0.115 0.070 -1.897 -0.041
0.251 -0.149 0.028 0.115 6.093 -0.029 -0.040 -2.006
-0.000 -0.015 -1.901 0.070 -0.029 0.649 -0.027 0.013
-0.071 0.038 0.070 -1.897 -0.040 -0.027 0.641 0.015
-0.109 0.065 -0.030 -0.041 -2.006 0.013 0.015 0.687
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 833.36938 783.43891 249.45065 -406.91674 141.76855 -17.52189
Hartree 1511.64170 1472.97831 1105.33268 -277.50736 98.41276 -13.74201
E(xc) -233.51641 -233.45305 -234.07286 -0.19161 0.19540 0.01509
Local -2961.22973 -2867.68631 -1995.16453 668.77906 -233.25050 31.83680
n-local -115.48150 -115.98086 -120.27009 -4.33006 1.38317 0.47712
augment 21.60153 21.27073 23.56155 1.31279 -0.59218 -0.08624
Kinetic 927.60762 924.29250 956.90722 20.90658 -8.94225 -0.79228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7598733 -2.8922309 -2.0078442 2.0526637 -1.0250590 0.1865980
in kB -6.0239838 -4.6338668 -3.2169225 3.2887313 -1.6423263 0.2989631
external PRESSURE = -4.6249244 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.157E+02 0.457E+02 0.393E+01 -.145E+02 -.422E+02 -.258E+01 -.106E+01 -.355E+01 -.154E+01 0.716E-02 -.346E-02 -.328E-02
-.196E+03 -.117E+03 0.118E+03 0.230E+03 0.116E+03 -.122E+03 -.340E+02 0.151E+01 0.365E+01 0.138E-01 0.582E-03 -.114E-01
-.803E+02 0.163E+03 -.220E+03 0.884E+02 -.197E+03 0.232E+03 -.803E+01 0.337E+02 -.120E+02 0.107E-01 -.547E-02 -.823E-02
0.399E+02 0.231E+03 0.788E+02 -.599E+02 -.253E+03 -.813E+02 0.200E+02 0.221E+02 0.225E+01 0.147E-01 0.115E-02 -.730E-02
0.212E+03 0.188E+03 0.193E+01 -.225E+03 -.221E+03 -.470E+01 0.123E+02 0.334E+02 0.274E+01 0.907E-02 -.992E-02 -.484E-02
0.428E+02 -.193E+03 0.114E+03 -.465E+02 0.199E+03 -.117E+03 0.402E+01 -.545E+01 0.227E+01 0.107E-01 0.250E-03 -.577E-02
-.583E+02 -.129E+03 -.175E+03 0.599E+02 0.134E+03 0.179E+03 -.144E+01 -.523E+01 -.371E+01 0.831E-02 0.700E-03 0.509E-02
-.183E+03 0.874E+02 0.775E+02 0.190E+03 -.883E+02 -.794E+02 -.752E+01 0.904E+00 0.210E+01 0.141E-01 -.224E-02 -.620E-02
0.192E+03 -.980E+02 -.283E+02 -.197E+03 0.103E+03 0.288E+02 0.438E+01 -.525E+01 -.136E+00 -.174E-01 -.169E-02 -.201E-03
-.195E+02 -.770E+02 -.107E+02 0.216E+02 0.821E+02 0.128E+02 -.205E+01 -.480E+01 -.232E+01 0.232E-02 0.139E-02 -.645E-03
0.586E+02 -.395E+02 0.101E+02 -.637E+02 0.393E+02 -.884E+01 0.554E+01 0.387E+00 -.159E+01 -.142E-02 0.427E-03 -.940E-03
0.344E+01 -.261E+02 0.792E+02 -.321E+01 0.264E+02 -.849E+02 -.432E-01 -.161E+00 0.566E+01 0.149E-02 0.832E-04 -.193E-02
0.330E+02 -.629E+02 -.268E+02 -.365E+02 0.664E+02 0.260E+02 0.375E+01 -.376E+01 0.876E+00 0.101E-02 0.934E-03 0.159E-02
-.689E+02 -.409E+02 -.146E+02 0.737E+02 0.431E+02 0.134E+02 -.499E+01 -.211E+01 0.126E+01 0.314E-02 0.499E-03 0.622E-03
-.589E+01 0.130E+01 -.788E+02 0.576E+01 -.261E+01 0.845E+02 0.123E+00 0.135E+01 -.558E+01 0.177E-02 0.251E-03 0.204E-02
-.482E+02 -.299E+02 0.522E+02 0.499E+02 0.344E+02 -.554E+02 -.171E+01 -.438E+01 0.328E+01 0.247E-02 -.113E-02 -.901E-03
-.277E+02 0.627E+02 0.430E+02 0.280E+02 -.675E+02 -.460E+02 -.568E+00 0.482E+01 0.306E+01 0.271E-02 0.487E-03 -.715E-03
-.619E+02 0.238E+02 -.415E+02 0.652E+02 -.242E+02 0.464E+02 -.312E+01 0.487E+00 -.483E+01 0.234E-02 -.570E-03 -.174E-02
0.149E+02 -.622E+02 -.435E+02 -.131E+02 0.658E+02 0.462E+02 -.214E+01 -.403E+01 -.283E+01 -.279E-02 0.659E-03 0.103E-02
0.712E+02 0.468E+01 -.326E+02 -.758E+02 -.624E+01 0.352E+02 0.483E+01 0.131E+01 -.256E+01 -.366E-02 0.209E-03 -.206E-03
0.492E+02 -.291E+02 0.582E+02 -.508E+02 0.308E+02 -.633E+02 0.141E+01 -.169E+01 0.521E+01 -.396E-02 -.353E-03 -.100E-02
0.268E+02 0.380E+02 0.396E+02 -.270E+02 -.381E+02 -.397E+02 0.800E-01 0.601E-01 0.318E-01 0.110E-02 -.904E-03 -.207E-02
-----------------------------------------------------------------------------------------------
0.101E+02 -.595E+02 0.480E+01 0.213E-13 -.782E-13 0.924E-13 -.102E+02 0.596E+02 -.474E+01 0.776E-01 -.181E-01 -.470E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24187 6.06454 4.99137 0.146306 -0.092385 -0.193891
5.82126 7.39406 4.22755 -0.226864 0.094812 0.006269
5.85858 6.00963 6.50047 0.103884 0.276526 0.391579
5.85486 4.71262 4.25827 0.092539 -0.335498 -0.285088
3.60349 5.98348 4.99140 -0.215689 0.353359 -0.026518
5.01172 8.48306 3.76784 0.238364 0.135854 -0.168033
6.05187 7.22862 7.23410 0.094004 -0.000581 0.009009
7.25437 4.56927 3.88481 -0.401988 -0.002012 0.124415
2.75035 7.14334 5.10233 -0.252648 -0.354384 0.407504
5.40888 9.40432 4.21008 0.107414 0.220640 -0.213214
3.96825 8.38770 4.07962 0.443813 0.249757 -0.293568
5.02762 8.51521 2.67011 0.188117 0.169772 -0.067841
5.26590 7.99135 7.03248 0.241534 -0.226886 0.050854
7.04206 7.65274 6.98382 -0.171944 0.061458 0.066070
6.02690 6.97448 8.29983 -0.008146 0.041592 0.117562
7.57910 5.41387 3.26337 0.033599 0.090570 0.077993
7.35554 3.64389 3.30202 -0.182817 -0.033979 0.017967
7.84738 4.48469 4.80138 0.149380 0.090649 0.058668
3.22167 7.97596 5.68222 -0.323404 -0.455351 -0.177532
1.80768 6.87458 5.61010 0.191168 -0.243788 0.045436
2.49160 7.49021 4.08933 -0.174609 0.009425 0.132864
4.89277 3.90003 3.13334 -0.072011 -0.049551 -0.080504
-----------------------------------------------------------------------------------
total drift: 0.004487 0.015291 0.016283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.4741454948 eV
energy without entropy= -115.4178020010 energy(sigma->0) = -115.45536433
d Force = 0.8445548E-01[ 0.416E-01, 0.127E+00] d Energy = 0.8435837E-01 0.971E-04
d Force = 0.4988821E+00[ 0.340E+00, 0.658E+00] d Ewald = 0.4992614E+00-0.379E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.084358 1 .order -0.084455 -0.127336 -0.041575
(g-gl).g = 0.279E+00 g.g = 0.285E+00 gl.gl = 0.818E+00
g(Force) = 0.285E+00 g(Stress)= 0.000E+00 ortho =-0.930E-03
gamma = 0.34132
trial = 0.44693
opt step = 0.66360 (harmonic = 0.66360) maximal distance =0.03190934
next E = -115.484320 (d E = -0.09453)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6698686E-02 (-0.2041174E+00)
number of electron 57.0000113 magnetization
augmentation part 3.0585203 magnetization
free energy = -0.115480842536E+03 energy without entropy= -0.115424497697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4105420E-02 (-0.5459781E-02)
number of electron 57.0000113 magnetization
augmentation part 3.0585912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
0.9715
free energy = -0.115484947956E+03 energy without entropy= -0.115428602191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7607157E-03 (-0.1876254E-03)
number of electron 57.0000113 magnetization
augmentation part 3.0582302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
1.0119 1.9019
free energy = -0.115484187240E+03 energy without entropy= -0.115427841415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6903782E-04 (-0.1468227E-03)
number of electron 57.0000113 magnetization
augmentation part 3.0578642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
1.9774 0.9943 0.9943
free energy = -0.115484118202E+03 energy without entropy= -0.115427772305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7973447E-05 (-0.3106997E-04)
number of electron 57.0000113 magnetization
augmentation part 3.0579440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
2.3940 1.1417 1.1417 0.7650
free energy = -0.115484126176E+03 energy without entropy= -0.115427780060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1374572E-04 (-0.6235479E-05)
number of electron 57.0000113 magnetization
augmentation part 3.0581456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.3021 1.0290 1.0290 1.0196 1.0196
free energy = -0.115484139921E+03 energy without entropy= -0.115427793724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.8197762E-05 (-0.7063092E-06)
number of electron 57.0000113 magnetization
augmentation part 3.0581456 magnetization
free energy = -0.115484148119E+03 energy without entropy= -0.115427801971E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5876 2 -79.7607 3 -79.6061 4 -80.3225 5 -79.8526
6 -58.7983 7 -58.9298 8 -59.0169 9 -59.2950 10 -41.1410
11 -41.4824 12 -41.1219 13 -41.3055 14 -41.1158 15 -41.2225
16 -41.2383 17 -41.1953 18 -41.2853 19 -41.5883 20 -41.4140
21 -41.6359 22 -39.0866
E-fermi : -2.5431 XC(G=0): -2.5430 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2424 2.00000
2 -24.4427 2.00000
3 -24.2152 2.00000
4 -24.1483 2.00000
5 -16.9561 2.00000
6 -16.2301 2.00000
7 -16.0117 2.00000
8 -15.9402 2.00000
9 -12.8263 2.00000
10 -11.4927 2.00000
11 -11.2758 2.00000
12 -11.2259 2.00000
13 -10.5022 2.00000
14 -10.3325 2.00000
15 -10.2516 2.00000
16 -10.1848 2.00000
17 -9.9538 2.00000
18 -9.8363 2.00000
19 -9.7205 2.00000
20 -9.2463 2.00000
21 -7.8544 2.00000
22 -7.5621 2.00000
23 -7.1668 2.00000
24 -6.6440 2.00000
25 -6.5952 2.00000
26 -6.0728 2.00000
27 -5.9180 2.00000
28 -5.6425 2.00000
29 -2.5375 0.95261
30 -0.2717 -0.00000
31 0.5906 -0.00000
32 0.7801 -0.00000
33 0.9682 -0.00000
34 1.0759 -0.00000
35 1.2009 -0.00000
36 1.4029 -0.00000
37 1.5643 -0.00000
38 1.7705 -0.00000
39 2.0894 -0.00000
40 2.1140 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2430 2.00000
2 -24.4430 2.00000
3 -24.2156 2.00000
4 -24.1486 2.00000
5 -16.9561 2.00000
6 -16.2307 2.00000
7 -16.0118 2.00000
8 -15.9406 2.00000
9 -12.8268 2.00000
10 -11.4914 2.00000
11 -11.2765 2.00000
12 -11.2259 2.00000
13 -10.5039 2.00000
14 -10.3338 2.00000
15 -10.2533 2.00000
16 -10.1846 2.00000
17 -9.9539 2.00000
18 -9.8371 2.00000
19 -9.7210 2.00000
20 -9.2471 2.00000
21 -7.8569 2.00000
22 -7.5611 2.00000
23 -7.1671 2.00000
24 -6.6448 2.00000
25 -6.5965 2.00000
26 -6.0741 2.00000
27 -5.9195 2.00000
28 -5.6428 2.00000
29 -2.5401 0.97447
30 0.0364 -0.00000
31 0.1009 -0.00000
32 0.5948 -0.00000
33 1.2257 -0.00000
34 1.2340 -0.00000
35 1.3408 -0.00000
36 1.3789 -0.00000
37 1.6127 -0.00000
38 1.6863 -0.00000
39 1.8131 -0.00000
40 2.0162 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2429 2.00000
2 -24.4430 2.00000
3 -24.2157 2.00000
4 -24.1488 2.00000
5 -16.9562 2.00000
6 -16.2304 2.00000
7 -16.0120 2.00000
8 -15.9403 2.00000
9 -12.8268 2.00000
10 -11.4933 2.00000
11 -11.2772 2.00000
12 -11.2263 2.00000
13 -10.5022 2.00000
14 -10.3330 2.00000
15 -10.2522 2.00000
16 -10.1850 2.00000
17 -9.9543 2.00000
18 -9.8374 2.00000
19 -9.7209 2.00000
20 -9.2457 2.00000
21 -7.8549 2.00000
22 -7.5630 2.00000
23 -7.1674 2.00000
24 -6.6449 2.00000
25 -6.5966 2.00000
26 -6.0745 2.00000
27 -5.9182 2.00000
28 -5.6428 2.00000
29 -2.5466 1.02997
30 -0.1432 -0.00000
31 0.3134 -0.00000
32 0.6935 -0.00000
33 1.0705 -0.00000
34 1.1741 -0.00000
35 1.2199 -0.00000
36 1.4113 -0.00000
37 1.5428 -0.00000
38 1.6892 -0.00000
39 1.7730 -0.00000
40 2.1685 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2429 2.00000
2 -24.4430 2.00000
3 -24.2156 2.00000
4 -24.1487 2.00000
5 -16.9563 2.00000
6 -16.2304 2.00000
7 -16.0118 2.00000
8 -15.9406 2.00000
9 -12.8266 2.00000
10 -11.4928 2.00000
11 -11.2763 2.00000
12 -11.2264 2.00000
13 -10.5033 2.00000
14 -10.3333 2.00000
15 -10.2514 2.00000
16 -10.1838 2.00000
17 -9.9544 2.00000
18 -9.8377 2.00000
19 -9.7225 2.00000
20 -9.2466 2.00000
21 -7.8550 2.00000
22 -7.5626 2.00000
23 -7.1672 2.00000
24 -6.6455 2.00000
25 -6.5949 2.00000
26 -6.0742 2.00000
27 -5.9193 2.00000
28 -5.6445 2.00000
29 -2.5385 0.96091
30 -0.0162 -0.00000
31 0.2387 -0.00000
32 0.6503 -0.00000
33 0.9808 -0.00000
34 1.2271 -0.00000
35 1.2692 -0.00000
36 1.4299 -0.00000
37 1.5080 -0.00000
38 1.6854 -0.00000
39 1.8016 -0.00000
40 1.9627 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2428 2.00000
2 -24.4432 2.00000
3 -24.2156 2.00000
4 -24.1487 2.00000
5 -16.9560 2.00000
6 -16.2308 2.00000
7 -16.0118 2.00000
8 -15.9404 2.00000
9 -12.8269 2.00000
10 -11.4914 2.00000
11 -11.2772 2.00000
12 -11.2257 2.00000
13 -10.5035 2.00000
14 -10.3339 2.00000
15 -10.2530 2.00000
16 -10.1843 2.00000
17 -9.9538 2.00000
18 -9.8377 2.00000
19 -9.7208 2.00000
20 -9.2459 2.00000
21 -7.8568 2.00000
22 -7.5609 2.00000
23 -7.1669 2.00000
24 -6.6446 2.00000
25 -6.5968 2.00000
26 -6.0745 2.00000
27 -5.9189 2.00000
28 -5.6417 2.00000
29 -2.5484 1.04517
30 0.1371 -0.00000
31 0.2324 -0.00000
32 0.4322 -0.00000
33 0.6964 -0.00000
34 1.2602 -0.00000
35 1.3054 -0.00000
36 1.5785 -0.00000
37 1.7026 -0.00000
38 1.7321 -0.00000
39 1.9162 -0.00000
40 2.0671 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2428 2.00000
2 -24.4431 2.00000
3 -24.2156 2.00000
4 -24.1486 2.00000
5 -16.9561 2.00000
6 -16.2304 2.00000
7 -16.0119 2.00000
8 -15.9405 2.00000
9 -12.8267 2.00000
10 -11.4933 2.00000
11 -11.2772 2.00000
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24 -6.6456 2.00000
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33 0.6531 -0.00000
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35 1.3333 -0.00000
36 1.5003 -0.00000
37 1.6972 -0.00000
38 1.7500 -0.00000
39 1.8915 -0.00000
40 2.0984 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2429 2.00000
2 -24.4430 2.00000
3 -24.2156 2.00000
4 -24.1486 2.00000
5 -16.9560 2.00000
6 -16.2307 2.00000
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22 -7.5605 2.00000
23 -7.1668 2.00000
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37 1.7445 -0.00000
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39 1.9314 -0.00000
40 2.0634 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2427 2.00000
2 -24.4426 2.00000
3 -24.2152 2.00000
4 -24.1482 2.00000
5 -16.9557 2.00000
6 -16.2307 2.00000
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28 -5.6419 2.00000
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38 1.8622 -0.00000
39 2.0780 -0.00000
40 2.1802 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.612 27.370 -0.008 -0.003 -0.002 -0.016 -0.006 -0.004
27.370 38.201 -0.012 -0.004 -0.003 -0.022 -0.008 -0.006
-0.008 -0.012 4.350 0.000 0.000 8.115 0.001 0.001
-0.003 -0.004 0.000 4.347 -0.000 0.001 8.110 -0.000
-0.002 -0.003 0.000 -0.000 4.349 0.001 -0.000 8.113
-0.016 -0.022 8.115 0.001 0.001 15.149 0.001 0.001
-0.006 -0.008 0.001 8.110 -0.000 0.001 15.140 -0.001
-0.004 -0.006 0.001 -0.000 8.113 0.001 -0.001 15.146
total augmentation occupancy for first ion, spin component: 1
13.197 -7.032 -0.157 0.152 0.218 0.053 -0.064 -0.096
-7.032 3.929 0.160 -0.071 -0.130 -0.047 0.034 0.057
-0.157 0.160 5.904 -0.116 -0.015 -1.949 0.047 -0.014
0.152 -0.071 -0.116 5.925 0.109 0.047 -1.923 -0.038
0.218 -0.130 -0.015 0.109 6.186 -0.013 -0.038 -2.041
0.053 -0.047 -1.949 0.047 -0.013 0.667 -0.018 0.007
-0.064 0.034 0.047 -1.923 -0.038 -0.018 0.651 0.014
-0.096 0.057 -0.014 -0.038 -2.041 0.007 0.014 0.700
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 831.37376 784.12255 250.63582 -405.22857 140.94908 -16.95006
Hartree 1510.62692 1474.16529 1105.85377 -276.20220 98.17607 -13.46686
E(xc) -233.51179 -233.44692 -234.05636 -0.18150 0.18201 0.01826
Local -2958.31835 -2869.87486 -1996.69253 665.86532 -232.56252 30.94851
n-local -115.21572 -115.66402 -120.12017 -4.44729 1.55800 0.42886
augment 21.60744 21.26939 23.56126 1.31845 -0.58970 -0.08408
Kinetic 927.36405 924.12165 956.74552 20.68387 -8.69864 -0.64770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8261557 -3.0593848 -1.8251550 1.8080710 -0.9856989 0.2469232
in kB -6.1301799 -4.9016770 -2.9242220 2.8968504 -1.5792644 0.3956148
external PRESSURE = -4.6520263 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.146E+02 0.431E+02 0.410E+01 -.136E+02 -.399E+02 -.270E+01 -.900E+00 -.288E+01 -.148E+01 0.458E-02 -.291E-02 -.241E-02
-.196E+03 -.117E+03 0.118E+03 0.229E+03 0.115E+03 -.121E+03 -.338E+02 0.175E+01 0.338E+01 0.946E-02 -.148E-02 -.672E-02
-.809E+02 0.162E+03 -.221E+03 0.889E+02 -.195E+03 0.234E+03 -.788E+01 0.334E+02 -.122E+02 0.780E-02 -.426E-02 -.494E-02
0.378E+02 0.233E+03 0.802E+02 -.571E+02 -.256E+03 -.831E+02 0.198E+02 0.224E+02 0.242E+01 0.867E-02 0.387E-03 -.441E-02
0.214E+03 0.185E+03 0.172E+01 -.227E+03 -.218E+03 -.434E+01 0.123E+02 0.329E+02 0.258E+01 0.362E-02 -.687E-02 -.362E-02
0.436E+02 -.194E+03 0.115E+03 -.473E+02 0.200E+03 -.117E+03 0.394E+01 -.546E+01 0.229E+01 0.654E-02 -.312E-03 -.348E-02
-.584E+02 -.128E+03 -.175E+03 0.599E+02 0.133E+03 0.178E+03 -.145E+01 -.524E+01 -.381E+01 0.592E-02 -.378E-03 0.279E-02
-.182E+03 0.873E+02 0.770E+02 0.189E+03 -.882E+02 -.789E+02 -.750E+01 0.922E+00 0.210E+01 0.985E-02 -.190E-02 -.414E-02
0.192E+03 -.962E+02 -.280E+02 -.196E+03 0.101E+03 0.287E+02 0.457E+01 -.521E+01 -.503E-01 -.106E-01 -.194E-02 -.564E-03
-.197E+02 -.770E+02 -.106E+02 0.219E+02 0.820E+02 0.127E+02 -.207E+01 -.478E+01 -.231E+01 0.160E-02 0.949E-03 -.451E-03
0.587E+02 -.395E+02 0.102E+02 -.638E+02 0.394E+02 -.894E+01 0.552E+01 0.355E+00 -.156E+01 -.879E-03 0.188E-03 -.635E-03
0.313E+01 -.260E+02 0.792E+02 -.289E+01 0.263E+02 -.849E+02 -.759E-01 -.148E+00 0.565E+01 0.103E-02 0.938E-05 -.124E-02
0.331E+02 -.629E+02 -.267E+02 -.366E+02 0.665E+02 0.259E+02 0.378E+01 -.378E+01 0.901E+00 0.703E-03 0.455E-03 0.872E-03
-.689E+02 -.409E+02 -.145E+02 0.738E+02 0.431E+02 0.132E+02 -.501E+01 -.212E+01 0.129E+01 0.221E-02 0.170E-03 0.345E-03
-.578E+01 0.179E+01 -.790E+02 0.564E+01 -.317E+01 0.848E+02 0.142E+00 0.143E+01 -.562E+01 0.132E-02 -.106E-03 0.129E-02
-.481E+02 -.296E+02 0.520E+02 0.498E+02 0.339E+02 -.551E+02 -.171E+01 -.431E+01 0.325E+01 0.180E-02 -.825E-03 -.658E-03
-.272E+02 0.625E+02 0.428E+02 0.275E+02 -.672E+02 -.458E+02 -.509E+00 0.477E+01 0.303E+01 0.192E-02 0.200E-03 -.575E-03
-.618E+02 0.238E+02 -.411E+02 0.649E+02 -.241E+02 0.458E+02 -.310E+01 0.486E+00 -.475E+01 0.169E-02 -.458E-03 -.107E-02
0.149E+02 -.620E+02 -.434E+02 -.131E+02 0.656E+02 0.460E+02 -.215E+01 -.400E+01 -.282E+01 -.178E-02 0.285E-03 0.560E-03
0.710E+02 0.541E+01 -.329E+02 -.757E+02 -.705E+01 0.356E+02 0.484E+01 0.139E+01 -.262E+01 -.250E-02 -.187E-03 -.129E-03
0.491E+02 -.292E+02 0.583E+02 -.508E+02 0.310E+02 -.636E+02 0.141E+01 -.174E+01 0.531E+01 -.261E-02 -.391E-03 -.755E-03
0.266E+02 0.380E+02 0.397E+02 -.268E+02 -.382E+02 -.398E+02 0.797E-01 0.579E-01 0.296E-01 0.673E-03 -.529E-03 -.128E-02
-----------------------------------------------------------------------------------------------
0.978E+01 -.603E+02 0.499E+01 -.817E-13 0.426E-13 0.355E-13 -.982E+01 0.603E+02 -.495E+01 0.510E-01 -.199E-01 -.312E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24372 6.06293 4.98892 0.080833 0.240127 -0.087301
5.81832 7.39731 4.22620 -0.143032 -0.044163 0.064276
5.85738 6.00954 6.49673 0.193187 0.408636 0.549752
5.84495 4.71680 4.26308 0.504628 -0.591840 -0.498777
3.61129 5.98119 4.99145 -0.579051 0.524313 -0.042418
5.01662 8.48492 3.76523 0.153849 0.197377 -0.193988
6.05295 7.23178 7.23677 0.049930 -0.184183 -0.201510
7.25266 4.57212 3.88762 -0.421244 -0.043633 0.111664
2.74193 7.14132 5.10293 0.129187 -0.504155 0.570650
5.41853 9.40530 4.20667 0.079086 0.218554 -0.219432
3.96952 8.39538 4.07347 0.471785 0.248280 -0.293068
5.03804 8.51539 2.66690 0.165598 0.184245 -0.056126
5.26815 7.99182 7.03326 0.196488 -0.185703 0.054728
7.04102 7.65416 6.98309 -0.125190 0.071791 0.077027
6.02553 6.96899 8.29648 0.002839 0.043195 0.228972
7.58182 5.41853 3.26192 -0.052325 -0.029328 0.173607
7.34530 3.64203 3.30254 -0.173902 0.095067 0.096732
7.85260 4.48596 4.80585 0.013040 0.100983 -0.070343
3.21532 7.97400 5.68460 -0.358802 -0.488390 -0.206735
1.80862 6.86123 5.61468 0.112387 -0.249025 0.059830
2.48740 7.48790 4.09556 -0.222854 0.039881 -0.034897
4.89203 3.89905 3.13190 -0.076435 -0.052031 -0.082642
-----------------------------------------------------------------------------------
total drift: 0.002479 0.006592 0.013886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.4841481192 eV
energy without entropy= -115.4278019711 energy(sigma->0) = -115.46536607
d Force = 0.9995329E-02[-0.164E-03, 0.202E-01] d Energy = 0.1000262E-01-0.730E-05
d Force = 0.1267600E+00[ 0.889E-01, 0.165E+00] d Ewald = 0.1268011E+00-0.411E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6745632E-01 (-0.6366973E+00)
number of electron 57.0000121 magnetization
augmentation part 3.0651750 magnetization
free energy = -0.115551596244E+03 energy without entropy= -0.115495249280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7728608E-02 (-0.1213807E-01)
number of electron 57.0000121 magnetization
augmentation part 3.0677961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
1.0596
free energy = -0.115559324852E+03 energy without entropy= -0.115502976919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1589784E-02 (-0.5425887E-03)
number of electron 57.0000121 magnetization
augmentation part 3.0663321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
1.0100 2.0600
free energy = -0.115557735067E+03 energy without entropy= -0.115501387262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6988404E-04 (-0.3249964E-03)
number of electron 57.0000121 magnetization
augmentation part 3.0664175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.2655 0.9276 0.9276
free energy = -0.115557665183E+03 energy without entropy= -0.115501317479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2790256E-04 (-0.5311005E-04)
number of electron 57.0000121 magnetization
augmentation part 3.0666264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
2.4349 1.1182 1.1182 0.8088
free energy = -0.115557637281E+03 energy without entropy= -0.115501289228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2587881E-05 (-0.2109905E-04)
number of electron 57.0000121 magnetization
augmentation part 3.0664468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
2.4033 1.1413 1.1413 0.9470 0.9470
free energy = -0.115557639869E+03 energy without entropy= -0.115501291676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2664645E-05 (-0.2435904E-05)
number of electron 57.0000121 magnetization
augmentation part 3.0664468 magnetization
free energy = -0.115557642533E+03 energy without entropy= -0.115501294394E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6467 2 -79.8212 3 -79.5963 4 -80.4010 5 -79.8289
6 -58.8335 7 -58.8833 8 -59.0393 9 -59.2318 10 -41.1515
11 -41.5073 12 -41.1560 13 -41.3191 14 -41.1331 15 -41.1629
16 -41.1476 17 -41.1309 18 -41.1974 19 -41.6062 20 -41.4889
21 -41.4816 22 -39.1229
E-fermi : -2.5747 XC(G=0): -2.4872 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3034 2.00000
2 -24.5493 2.00000
3 -24.2730 2.00000
4 -24.1981 2.00000
5 -16.9423 2.00000
6 -16.1855 2.00000
7 -16.0227 2.00000
8 -15.9446 2.00000
9 -12.8588 2.00000
10 -11.5375 2.00000
11 -11.3342 2.00000
12 -11.2607 2.00000
13 -10.5228 2.00000
14 -10.3395 2.00000
15 -10.2812 2.00000
16 -10.2022 2.00000
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18 -9.8582 2.00000
19 -9.7133 2.00000
20 -9.3477 2.00000
21 -7.8187 2.00000
22 -7.5483 2.00000
23 -7.1359 2.00000
24 -6.6136 2.00000
25 -6.5668 2.00000
26 -6.0757 2.00000
27 -5.9429 2.00000
28 -5.6133 2.00000
29 -2.5692 0.95281
30 -0.2243 -0.00000
31 0.6438 -0.00000
32 0.8085 -0.00000
33 1.0015 -0.00000
34 1.1045 -0.00000
35 1.2339 -0.00000
36 1.4249 -0.00000
37 1.6352 -0.00000
38 1.8264 -0.00000
39 2.1300 -0.00000
40 2.1735 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3041 2.00000
2 -24.5497 2.00000
3 -24.2734 2.00000
4 -24.1985 2.00000
5 -16.9423 2.00000
6 -16.1861 2.00000
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8 -15.9449 2.00000
9 -12.8592 2.00000
10 -11.5361 2.00000
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12 -11.2608 2.00000
13 -10.5248 2.00000
14 -10.3403 2.00000
15 -10.2831 2.00000
16 -10.2021 2.00000
17 -9.9673 2.00000
18 -9.8592 2.00000
19 -9.7137 2.00000
20 -9.3485 2.00000
21 -7.8214 2.00000
22 -7.5470 2.00000
23 -7.1362 2.00000
24 -6.6148 2.00000
25 -6.5678 2.00000
26 -6.0771 2.00000
27 -5.9444 2.00000
28 -5.6137 2.00000
29 -2.5717 0.97459
30 0.0749 -0.00000
31 0.1451 -0.00000
32 0.6485 -0.00000
33 1.2387 -0.00000
34 1.2746 -0.00000
35 1.3911 -0.00000
36 1.4176 -0.00000
37 1.6758 -0.00000
38 1.7553 -0.00000
39 1.8244 -0.00000
40 2.0556 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3039 2.00000
2 -24.5497 2.00000
3 -24.2735 2.00000
4 -24.1986 2.00000
5 -16.9424 2.00000
6 -16.1859 2.00000
7 -16.0229 2.00000
8 -15.9447 2.00000
9 -12.8593 2.00000
10 -11.5381 2.00000
11 -11.3356 2.00000
12 -11.2611 2.00000
13 -10.5223 2.00000
14 -10.3403 2.00000
15 -10.2818 2.00000
16 -10.2025 2.00000
17 -9.9674 2.00000
18 -9.8596 2.00000
19 -9.7137 2.00000
20 -9.3470 2.00000
21 -7.8190 2.00000
22 -7.5493 2.00000
23 -7.1365 2.00000
24 -6.6146 2.00000
25 -6.5682 2.00000
26 -6.0774 2.00000
27 -5.9429 2.00000
28 -5.6139 2.00000
29 -2.5782 1.02894
30 -0.0951 -0.00000
31 0.3475 -0.00000
32 0.7489 -0.00000
33 1.0974 -0.00000
34 1.2116 -0.00000
35 1.2728 -0.00000
36 1.4439 -0.00000
37 1.5897 -0.00000
38 1.7053 -0.00000
39 1.7917 -0.00000
40 2.1890 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3040 2.00000
2 -24.5497 2.00000
3 -24.2734 2.00000
4 -24.1985 2.00000
5 -16.9425 2.00000
6 -16.1858 2.00000
7 -16.0227 2.00000
8 -15.9450 2.00000
9 -12.8591 2.00000
10 -11.5376 2.00000
11 -11.3347 2.00000
12 -11.2612 2.00000
13 -10.5240 2.00000
14 -10.3401 2.00000
15 -10.2808 2.00000
16 -10.2015 2.00000
17 -9.9680 2.00000
18 -9.8597 2.00000
19 -9.7150 2.00000
20 -9.3480 2.00000
21 -7.8194 2.00000
22 -7.5487 2.00000
23 -7.1362 2.00000
24 -6.6157 2.00000
25 -6.5659 2.00000
26 -6.0770 2.00000
27 -5.9445 2.00000
28 -5.6152 2.00000
29 -2.5702 0.96175
30 0.0255 -0.00000
31 0.2900 -0.00000
32 0.7023 -0.00000
33 1.0016 -0.00000
34 1.2417 -0.00000
35 1.3028 -0.00000
36 1.4789 -0.00000
37 1.5547 -0.00000
38 1.7277 -0.00000
39 1.8601 -0.00000
40 2.0145 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3039 2.00000
2 -24.5498 2.00000
3 -24.2733 2.00000
4 -24.1985 2.00000
5 -16.9422 2.00000
6 -16.1863 2.00000
7 -16.0228 2.00000
8 -15.9448 2.00000
9 -12.8593 2.00000
10 -11.5362 2.00000
11 -11.3356 2.00000
12 -11.2606 2.00000
13 -10.5240 2.00000
14 -10.3407 2.00000
15 -10.2829 2.00000
16 -10.2019 2.00000
17 -9.9669 2.00000
18 -9.8600 2.00000
19 -9.7136 2.00000
20 -9.3472 2.00000
21 -7.8211 2.00000
22 -7.5470 2.00000
23 -7.1359 2.00000
24 -6.6146 2.00000
25 -6.5681 2.00000
26 -6.0775 2.00000
27 -5.9436 2.00000
28 -5.6128 2.00000
29 -2.5799 1.04408
30 0.1678 -0.00000
31 0.2772 -0.00000
32 0.4982 -0.00000
33 0.7304 -0.00000
34 1.2788 -0.00000
35 1.3459 -0.00000
36 1.6294 -0.00000
37 1.7361 -0.00000
38 1.8006 -0.00000
39 1.9643 -0.00000
40 2.0795 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3038 2.00000
2 -24.5498 2.00000
3 -24.2734 2.00000
4 -24.1985 2.00000
5 -16.9423 2.00000
6 -16.1860 2.00000
7 -16.0227 2.00000
8 -15.9449 2.00000
9 -12.8592 2.00000
10 -11.5381 2.00000
11 -11.3357 2.00000
12 -11.2608 2.00000
13 -10.5230 2.00000
14 -10.3404 2.00000
15 -10.2809 2.00000
16 -10.2015 2.00000
17 -9.9676 2.00000
18 -9.8606 2.00000
19 -9.7147 2.00000
20 -9.3468 2.00000
21 -7.8190 2.00000
22 -7.5489 2.00000
23 -7.1359 2.00000
24 -6.6159 2.00000
25 -6.5658 2.00000
26 -6.0776 2.00000
27 -5.9434 2.00000
28 -5.6144 2.00000
29 -2.5776 1.02410
30 0.1650 -0.00000
31 0.4137 -0.00000
32 0.4999 -0.00000
33 0.6931 -0.00000
34 1.0201 -0.00000
35 1.3682 -0.00000
36 1.5272 -0.00000
37 1.7352 -0.00000
38 1.8151 -0.00000
39 1.9415 -0.00000
40 2.1277 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3039 2.00000
2 -24.5497 2.00000
3 -24.2734 2.00000
4 -24.1985 2.00000
5 -16.9422 2.00000
6 -16.1861 2.00000
7 -16.0227 2.00000
8 -15.9451 2.00000
9 -12.8591 2.00000
10 -11.5359 2.00000
11 -11.3349 2.00000
12 -11.2607 2.00000
13 -10.5256 2.00000
14 -10.3404 2.00000
15 -10.2821 2.00000
16 -10.2008 2.00000
17 -9.9674 2.00000
18 -9.8601 2.00000
19 -9.7147 2.00000
20 -9.3482 2.00000
21 -7.8214 2.00000
22 -7.5463 2.00000
23 -7.1357 2.00000
24 -6.6158 2.00000
25 -6.5662 2.00000
26 -6.0770 2.00000
27 -5.9447 2.00000
28 -5.6146 2.00000
29 -2.5720 0.97690
30 0.2607 -0.00000
31 0.3901 -0.00000
32 0.5466 -0.00000
33 0.7109 -0.00000
34 0.8194 -0.00000
35 1.4423 -0.00000
36 1.4792 -0.00000
37 1.7897 -0.00000
38 1.8195 -0.00000
39 1.9585 -0.00000
40 2.0960 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3037 2.00000
2 -24.5493 2.00000
3 -24.2730 2.00000
4 -24.1981 2.00000
5 -16.9419 2.00000
6 -16.1862 2.00000
7 -16.0225 2.00000
8 -15.9448 2.00000
9 -12.8589 2.00000
10 -11.5358 2.00000
11 -11.3354 2.00000
12 -11.2602 2.00000
13 -10.5242 2.00000
14 -10.3403 2.00000
15 -10.2816 2.00000
16 -10.2003 2.00000
17 -9.9668 2.00000
18 -9.8606 2.00000
19 -9.7141 2.00000
20 -9.3465 2.00000
21 -7.8205 2.00000
22 -7.5461 2.00000
23 -7.1348 2.00000
24 -6.6149 2.00000
25 -6.5655 2.00000
26 -6.0770 2.00000
27 -5.9431 2.00000
28 -5.6128 2.00000
29 -2.5791 1.03684
30 0.3827 -0.00000
31 0.4857 -0.00000
32 0.5500 -0.00000
33 0.6324 -0.00000
34 0.8820 -0.00000
35 0.9848 -0.00000
36 1.2643 -0.00000
37 1.4117 -0.00000
38 1.9281 -0.00000
39 2.1009 -0.00000
40 2.2091 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.616 27.376 -0.009 -0.004 -0.001 -0.017 -0.007 -0.002
27.376 38.209 -0.012 -0.005 -0.002 -0.023 -0.010 -0.003
-0.009 -0.012 4.350 0.000 0.001 8.115 0.001 0.001
-0.004 -0.005 0.000 4.347 -0.000 0.001 8.109 -0.001
-0.001 -0.002 0.001 -0.000 4.349 0.001 -0.001 8.113
-0.017 -0.023 8.115 0.001 0.001 15.149 0.001 0.002
-0.007 -0.010 0.001 8.109 -0.001 0.001 15.139 -0.001
-0.002 -0.003 0.001 -0.001 8.113 0.002 -0.001 15.145
total augmentation occupancy for first ion, spin component: 1
12.999 -6.913 -0.038 0.036 0.206 0.006 -0.019 -0.090
-6.913 3.860 0.088 -0.001 -0.123 -0.019 0.007 0.055
-0.038 0.088 5.936 -0.146 0.006 -1.961 0.059 -0.023
0.036 -0.001 -0.146 5.795 0.064 0.059 -1.873 -0.021
0.206 -0.123 0.006 0.064 6.042 -0.023 -0.021 -1.988
0.006 -0.019 -1.961 0.059 -0.023 0.672 -0.022 0.011
-0.019 0.007 0.059 -1.873 -0.021 -0.022 0.632 0.007
-0.090 0.055 -0.023 -0.021 -1.988 0.011 0.007 0.680
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.32330 787.36474 248.39052 -400.44746 141.88131 -18.87019
Hartree 1508.99830 1472.95447 1107.53696 -272.57644 98.31022 -13.23482
E(xc) -233.58812 -233.53418 -234.15082 -0.18040 0.18495 0.02647
Local -2954.85615 -2871.30623 -1996.95389 657.74826 -233.43298 32.02095
n-local -115.95681 -115.93735 -120.53446 -4.38847 1.45227 0.34577
augment 21.66600 21.30178 23.60025 1.30240 -0.59334 -0.07563
Kinetic 928.02998 924.45224 957.36640 19.95683 -8.32971 -0.39510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1359684 -2.4569874 -2.4975094 1.4147335 -0.5272721 -0.1825451
in kB -5.0243775 -3.9365295 -4.0014529 2.2666540 -0.8447834 -0.2924695
external PRESSURE = -4.3207866 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.447E+02 0.354E+01 -.123E+02 -.413E+02 -.223E+01 -.850E+00 -.326E+01 -.103E+01 0.492E-02 -.341E-02 -.531E-02
-.193E+03 -.115E+03 0.116E+03 0.227E+03 0.113E+03 -.119E+03 -.333E+02 0.178E+01 0.301E+01 0.464E-02 -.314E-02 -.943E-02
-.798E+02 0.163E+03 -.218E+03 0.873E+02 -.196E+03 0.230E+03 -.742E+01 0.337E+02 -.120E+02 0.466E-02 -.607E-02 -.640E-02
0.414E+02 0.233E+03 0.788E+02 -.618E+02 -.256E+03 -.815E+02 0.206E+02 0.229E+02 0.247E+01 0.569E-02 -.731E-02 -.948E-02
0.210E+03 0.185E+03 0.324E+01 -.222E+03 -.217E+03 -.628E+01 0.114E+02 0.328E+02 0.301E+01 0.733E-02 -.697E-02 -.652E-02
0.431E+02 -.195E+03 0.115E+03 -.468E+02 0.201E+03 -.118E+03 0.386E+01 -.556E+01 0.241E+01 0.124E-01 0.155E-02 -.666E-02
-.592E+02 -.130E+03 -.176E+03 0.607E+02 0.135E+03 0.180E+03 -.147E+01 -.530E+01 -.373E+01 0.181E-02 -.562E-02 -.767E-02
-.185E+03 0.867E+02 0.763E+02 0.193E+03 -.877E+02 -.784E+02 -.736E+01 0.957E+00 0.205E+01 -.428E-02 0.353E-04 -.153E-02
0.193E+03 -.964E+02 -.288E+02 -.198E+03 0.101E+03 0.292E+02 0.478E+01 -.503E+01 -.508E+00 0.331E-02 -.104E-01 0.136E-02
-.202E+02 -.768E+02 -.105E+02 0.223E+02 0.817E+02 0.126E+02 -.210E+01 -.477E+01 -.229E+01 0.156E-02 0.313E-03 -.184E-02
0.595E+02 -.395E+02 0.102E+02 -.649E+02 0.394E+02 -.882E+01 0.559E+01 0.310E+00 -.154E+01 0.252E-02 0.396E-03 -.146E-02
0.251E+01 -.259E+02 0.793E+02 -.223E+01 0.262E+02 -.851E+02 -.125E+00 -.137E+00 0.569E+01 0.201E-02 0.279E-03 0.770E-03
0.334E+02 -.633E+02 -.266E+02 -.372E+02 0.672E+02 0.258E+02 0.385E+01 -.385E+01 0.914E+00 0.958E-03 -.394E-03 -.140E-02
-.691E+02 -.414E+02 -.143E+02 0.742E+02 0.437E+02 0.131E+02 -.507E+01 -.218E+01 0.132E+01 0.240E-03 -.499E-03 -.195E-02
-.555E+01 0.218E+01 -.791E+02 0.542E+01 -.352E+01 0.848E+02 0.177E+00 0.147E+01 -.556E+01 0.207E-03 -.127E-02 0.411E-03
-.484E+02 -.291E+02 0.515E+02 0.500E+02 0.330E+02 -.543E+02 -.174E+01 -.416E+01 0.315E+01 -.186E-02 -.327E-03 0.611E-03
-.269E+02 0.625E+02 0.429E+02 0.273E+02 -.670E+02 -.457E+02 -.440E+00 0.471E+01 0.299E+01 -.151E-02 0.596E-03 0.438E-03
-.618E+02 0.234E+02 -.403E+02 0.647E+02 -.238E+02 0.445E+02 -.311E+01 0.458E+00 -.455E+01 -.169E-02 -.157E-04 -.108E-02
0.148E+02 -.628E+02 -.431E+02 -.128E+02 0.667E+02 0.460E+02 -.220E+01 -.416E+01 -.283E+01 0.101E-02 -.105E-02 -.617E-03
0.715E+02 0.655E+01 -.334E+02 -.767E+02 -.839E+01 0.363E+02 0.497E+01 0.153E+01 -.270E+01 0.553E-03 -.166E-02 -.412E-03
0.488E+02 -.297E+02 0.577E+02 -.504E+02 0.314E+02 -.626E+02 0.135E+01 -.175E+01 0.515E+01 0.750E-03 -.114E-02 -.947E-03
0.267E+02 0.379E+02 0.397E+02 -.269E+02 -.380E+02 -.399E+02 0.829E-01 0.586E-01 0.314E-01 0.868E-03 -.373E-03 -.165E-03
-----------------------------------------------------------------------------------------------
0.846E+01 -.605E+02 0.467E+01 -.568E-13 -.263E-12 0.426E-13 -.850E+01 0.605E+02 -.460E+01 0.461E-01 -.465E-01 -.593E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24865 6.06597 4.98287 -0.147664 0.147718 0.270878
5.81015 7.40156 4.22552 0.074943 -0.100222 0.054193
5.86000 6.01907 6.50362 0.052773 0.098826 -0.012537
5.84077 4.70962 4.25912 0.289756 -0.300056 -0.272260
3.61030 5.98986 4.99051 -0.210425 0.194056 -0.036040
5.02824 8.49262 3.75640 0.179486 0.274574 -0.175732
6.05588 7.23257 7.23636 0.031123 -0.213821 0.080293
7.23990 4.57574 3.89484 0.113759 -0.103964 -0.062983
2.73127 7.12611 5.11741 0.276050 -0.236129 -0.131335
5.43610 9.41207 4.19593 0.072740 0.194999 -0.211433
3.98276 8.41375 4.05654 0.224055 0.207472 -0.207657
5.05892 8.52005 2.66035 0.154984 0.183493 -0.125016
5.27647 7.98820 7.03582 0.019988 -0.020274 0.030698
7.03635 7.65819 6.98372 0.066644 0.132065 0.073080
6.02338 6.96107 8.29644 0.044356 0.133265 0.181371
7.58500 5.42541 3.26368 -0.198966 -0.245321 0.313518
7.32451 3.64123 3.30567 -0.075898 0.229852 0.170283
7.86142 4.49041 4.81147 -0.231081 0.089870 -0.275151
3.19651 7.95926 5.68357 -0.225914 -0.248518 0.013022
1.81282 6.83360 5.62356 -0.208436 -0.312346 0.225076
2.47529 7.48507 4.10487 -0.221767 -0.045030 0.188832
4.88901 3.89623 3.12759 -0.080507 -0.060509 -0.091102
-----------------------------------------------------------------------------------
total drift: 0.001596 -0.010252 0.005542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.5576425333 eV
energy without entropy= -115.5012943937 energy(sigma->0) = -115.53885982
d Force = 0.7348731E-01[ 0.436E-01, 0.103E+00] d Energy = 0.7349441E-01-0.711E-05
d Force = 0.5449435E-01[ 0.523E-01, 0.567E-01] d Ewald = 0.5358297E-01 0.911E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.073494 1 .order -0.073487 -0.103420 -0.043555
(g-gl).g = 0.205E+00 g.g = 0.211E+00 gl.gl = 0.285E+00
g(Force) = 0.211E+00 g(Stress)= 0.000E+00 ortho =-0.758E-03
gamma = 0.71949
trial = 0.49027
opt step = 0.84695 (harmonic = 0.84695) maximal distance =0.03606811
next E = -115.573479 (d E = -0.08933)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1284245E-01 (-0.3371776E+00)
number of electron 57.0000121 magnetization
augmentation part 3.0717953 magnetization
free energy = -0.115570482318E+03 energy without entropy= -0.115514133783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3921526E-02 (-0.6373748E-02)
number of electron 57.0000121 magnetization
augmentation part 3.0735338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
1.0666
free energy = -0.115574403844E+03 energy without entropy= -0.115518054630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.8523725E-03 (-0.2893218E-03)
number of electron 57.0000121 magnetization
augmentation part 3.0725054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
1.0157 2.0573
free energy = -0.115573551472E+03 energy without entropy= -0.115517202346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5947167E-04 (-0.1712010E-03)
number of electron 57.0000121 magnetization
augmentation part 3.0726323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.2700 0.9247 0.9247
free energy = -0.115573492000E+03 energy without entropy= -0.115517142966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3248692E-05 (-0.2801165E-04)
number of electron 57.0000121 magnetization
augmentation part 3.0727582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
2.4320 1.1159 1.1159 0.8051
free energy = -0.115573488751E+03 energy without entropy= -0.115517139471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1600708E-04 (-0.1007223E-04)
number of electron 57.0000121 magnetization
augmentation part 3.0726159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
2.4145 1.1532 1.1532 0.9461 0.9461
free energy = -0.115573504758E+03 energy without entropy= -0.115517155378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1406257E-04 (-0.1042175E-05)
number of electron 57.0000121 magnetization
augmentation part 3.0726933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.5520 1.5459 1.2636 0.8590 1.0647 1.0647
free energy = -0.115573518821E+03 energy without entropy= -0.115517169461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3367740E-04 (-0.2121655E-05)
number of electron 57.0000121 magnetization
augmentation part 3.0727070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
2.5849 1.5998 1.5998 0.9898 0.9898 0.9044 0.8296
free energy = -0.115573552498E+03 energy without entropy= -0.115517203163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1672905E-04 (-0.3948432E-06)
number of electron 57.0000121 magnetization
augmentation part 3.0727057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
2.7187 2.3072 1.1057 1.1057 1.2462 1.2462 0.8747 0.8747
free energy = -0.115573569227E+03 energy without entropy= -0.115517219862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2506308E-04 (-0.7983429E-06)
number of electron 57.0000121 magnetization
augmentation part 3.0727172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
3.0270 2.3594 1.4446 1.4446 1.0496 1.0496 0.8639 0.9365 0.9365
free energy = -0.115573594290E+03 energy without entropy= -0.115517244883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1130958E-04 (-0.1925969E-06)
number of electron 57.0000121 magnetization
augmentation part 3.0727210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
4.4353 2.5233 1.6494 1.1043 1.1043 1.3981 1.0621 1.0621 0.8545 0.7688
free energy = -0.115573605600E+03 energy without entropy= -0.115517256201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8014719E-05 (-0.1355653E-06)
number of electron 57.0000121 magnetization
augmentation part 3.0727210 magnetization
free energy = -0.115573613615E+03 energy without entropy= -0.115517264221E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6952 2 -79.8703 3 -79.5928 4 -80.4638 5 -79.8144
6 -58.8632 7 -58.8503 8 -59.0632 9 -59.1886 10 -41.1668
11 -41.5319 12 -41.1883 13 -41.3302 14 -41.1463 15 -41.1190
16 -41.0899 17 -41.0919 18 -41.1410 19 -41.6225 20 -41.5460
21 -41.3709 22 -39.1564
E-fermi : -2.6054 XC(G=0): -2.5007 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3573 2.00000
2 -24.6343 2.00000
3 -24.3178 2.00000
4 -24.2363 2.00000
5 -16.9396 2.00000
6 -16.1674 2.00000
7 -16.0438 2.00000
8 -15.9298 2.00000
9 -12.8861 2.00000
10 -11.5760 2.00000
11 -11.3798 2.00000
12 -11.2908 2.00000
13 -10.5514 2.00000
14 -10.3585 2.00000
15 -10.2968 2.00000
16 -10.2176 2.00000
17 -9.9842 2.00000
18 -9.8710 2.00000
19 -9.7096 2.00000
20 -9.4228 2.00000
21 -7.7991 2.00000
22 -7.5396 2.00000
23 -7.1177 2.00000
24 -6.6008 2.00000
25 -6.5431 2.00000
26 -6.0784 2.00000
27 -5.9660 2.00000
28 -5.5909 2.00000
29 -2.5998 0.95282
30 -0.2321 -0.00000
31 0.6572 -0.00000
32 0.8022 -0.00000
33 1.0015 -0.00000
34 1.0869 -0.00000
35 1.2372 -0.00000
36 1.4115 -0.00000
37 1.6483 -0.00000
38 1.8449 -0.00000
39 2.1258 -0.00000
40 2.1556 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3579 2.00000
2 -24.6346 2.00000
3 -24.3181 2.00000
4 -24.2367 2.00000
5 -16.9395 2.00000
6 -16.1678 2.00000
7 -16.0442 2.00000
8 -15.9300 2.00000
9 -12.8865 2.00000
10 -11.5747 2.00000
11 -11.3804 2.00000
12 -11.2910 2.00000
13 -10.5535 2.00000
14 -10.3591 2.00000
15 -10.2986 2.00000
16 -10.2175 2.00000
17 -9.9843 2.00000
18 -9.8720 2.00000
19 -9.7100 2.00000
20 -9.4236 2.00000
21 -7.8019 2.00000
22 -7.5381 2.00000
23 -7.1179 2.00000
24 -6.6022 2.00000
25 -6.5438 2.00000
26 -6.0798 2.00000
27 -5.9676 2.00000
28 -5.5913 2.00000
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band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.3181 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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4 -24.2367 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.3177 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.620 27.381 -0.009 -0.004 -0.000 -0.017 -0.008 -0.001
27.381 38.217 -0.013 -0.006 -0.000 -0.024 -0.011 -0.001
-0.009 -0.013 4.350 0.000 0.001 8.115 0.000 0.001
-0.004 -0.006 0.000 4.347 -0.001 0.000 8.109 -0.001
-0.000 -0.000 0.001 -0.001 4.349 0.001 -0.001 8.113
-0.017 -0.024 8.115 0.000 0.001 15.149 0.001 0.002
-0.008 -0.011 0.000 8.109 -0.001 0.001 15.138 -0.002
-0.001 -0.001 0.001 -0.001 8.113 0.002 -0.002 15.145
total augmentation occupancy for first ion, spin component: 1
12.865 -6.833 0.051 -0.045 0.196 -0.029 0.012 -0.086
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0.051 0.034 5.961 -0.169 0.022 -1.970 0.068 -0.030
-0.045 0.048 -0.169 5.703 0.034 0.068 -1.839 -0.009
0.196 -0.118 0.022 0.034 5.941 -0.030 -0.009 -1.950
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-0.086 0.053 -0.030 -0.009 -1.950 0.014 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.59167 789.64349 246.80439 -396.75141 142.52291 -20.36359
Hartree 1507.80664 1472.08338 1108.78944 -269.84517 98.38696 -13.11587
E(xc) -233.64218 -233.59658 -234.21806 -0.17859 0.18665 0.03170
Local -2952.35820 -2872.26950 -1997.20302 651.54879 -234.01263 32.94148
n-local -116.48600 -116.12425 -120.82815 -4.34559 1.37513 0.29304
augment 21.70613 21.32376 23.62501 1.28952 -0.59560 -0.06941
Kinetic 928.55684 924.70390 957.84030 19.41010 -8.04806 -0.21359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5775651 -1.9882719 -2.9425577 1.1276494 -0.1846412 -0.4962366
in kB -4.1297163 -3.1855642 -4.7144993 1.8066943 -0.2958280 -0.7950590
external PRESSURE = -4.0099266 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 0.458E+02 0.314E+01 -.113E+02 -.422E+02 -.189E+01 -.824E+00 -.354E+01 -.710E+00 -.533E-04 -.455E-03 0.308E-03
-.192E+03 -.114E+03 0.115E+03 0.225E+03 0.112E+03 -.118E+03 -.330E+02 0.179E+01 0.272E+01 -.564E-03 0.441E-05 0.319E-03
-.791E+02 0.164E+03 -.215E+03 0.861E+02 -.198E+03 0.226E+03 -.708E+01 0.339E+02 -.119E+02 -.565E-04 -.353E-03 0.463E-03
0.441E+02 0.232E+03 0.777E+02 -.652E+02 -.256E+03 -.804E+02 0.212E+02 0.232E+02 0.250E+01 0.393E-03 -.115E-02 -.637E-03
0.207E+03 0.184E+03 0.439E+01 -.218E+03 -.217E+03 -.776E+01 0.108E+02 0.327E+02 0.333E+01 -.136E-03 0.692E-04 -.715E-05
0.427E+02 -.195E+03 0.115E+03 -.463E+02 0.201E+03 -.118E+03 0.382E+01 -.563E+01 0.249E+01 -.387E-03 0.384E-03 0.600E-04
-.598E+02 -.131E+03 -.177E+03 0.613E+02 0.136E+03 0.181E+03 -.148E+01 -.535E+01 -.368E+01 -.277E-03 -.427E-03 -.591E-04
-.187E+03 0.862E+02 0.757E+02 0.195E+03 -.873E+02 -.779E+02 -.727E+01 0.974E+00 0.201E+01 -.678E-03 -.355E-03 0.102E-03
0.195E+03 -.964E+02 -.295E+02 -.199E+03 0.101E+03 0.297E+02 0.495E+01 -.489E+01 -.848E+00 0.117E-03 0.822E-04 -.276E-03
-.205E+02 -.766E+02 -.104E+02 0.227E+02 0.815E+02 0.125E+02 -.212E+01 -.476E+01 -.228E+01 -.506E-04 0.879E-04 0.337E-04
0.601E+02 -.395E+02 0.101E+02 -.657E+02 0.394E+02 -.876E+01 0.565E+01 0.277E+00 -.153E+01 -.743E-04 0.958E-06 0.606E-04
0.206E+01 -.257E+02 0.794E+02 -.175E+01 0.261E+02 -.853E+02 -.162E+00 -.128E+00 0.571E+01 -.375E-04 0.431E-04 0.103E-04
0.336E+02 -.637E+02 -.266E+02 -.376E+02 0.677E+02 0.257E+02 0.390E+01 -.390E+01 0.922E+00 -.258E-04 -.178E-04 -.329E-04
-.692E+02 -.418E+02 -.143E+02 0.746E+02 0.442E+02 0.130E+02 -.511E+01 -.223E+01 0.134E+01 -.138E-03 -.559E-04 -.150E-05
-.538E+01 0.246E+01 -.791E+02 0.525E+01 -.377E+01 0.848E+02 0.201E+00 0.151E+01 -.552E+01 -.420E-04 -.678E-04 -.398E-04
-.486E+02 -.287E+02 0.511E+02 0.501E+02 0.323E+02 -.538E+02 -.176E+01 -.405E+01 0.308E+01 -.756E-04 -.104E-03 -.212E-05
-.268E+02 0.625E+02 0.429E+02 0.272E+02 -.669E+02 -.457E+02 -.391E+00 0.466E+01 0.297E+01 -.903E-04 -.553E-04 0.458E-05
-.619E+02 0.232E+02 -.397E+02 0.646E+02 -.236E+02 0.436E+02 -.312E+01 0.439E+00 -.440E+01 -.936E-04 -.760E-04 -.346E-05
0.148E+02 -.633E+02 -.429E+02 -.127E+02 0.675E+02 0.459E+02 -.224E+01 -.428E+01 -.284E+01 0.675E-04 -.301E-04 -.784E-04
0.719E+02 0.740E+01 -.337E+02 -.774E+02 -.940E+01 0.368E+02 0.506E+01 0.163E+01 -.277E+01 0.134E-03 0.181E-04 -.159E-03
0.486E+02 -.299E+02 0.573E+02 -.501E+02 0.316E+02 -.620E+02 0.131E+01 -.175E+01 0.504E+01 0.515E-04 -.279E-04 0.675E-04
0.268E+02 0.378E+02 0.398E+02 -.270E+02 -.380E+02 -.399E+02 0.855E-01 0.589E-01 0.328E-01 0.103E-03 -.162E-04 0.568E-04
-----------------------------------------------------------------------------------------------
0.749E+01 -.606E+02 0.439E+01 0.163E-12 0.995E-13 0.924E-13 -.749E+01 0.606E+02 -.438E+01 -.191E-02 -.250E-02 0.190E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25224 6.06819 4.97846 -0.326840 0.084664 0.536680
5.80420 7.40465 4.22502 0.230286 -0.140008 0.046271
5.86191 6.02600 6.50864 -0.046646 -0.140762 -0.424953
5.83773 4.70439 4.25624 0.117074 -0.086080 -0.104289
3.60958 5.99618 4.98983 0.066473 -0.051820 -0.037243
5.03669 8.49822 3.74998 0.205271 0.333762 -0.169647
6.05801 7.23315 7.23606 0.019253 -0.229147 0.293111
7.23062 4.57837 3.90009 0.513865 -0.157215 -0.194865
2.72351 7.11504 5.12795 0.387713 -0.035447 -0.633331
5.44889 9.41699 4.18811 0.069098 0.176558 -0.205907
3.99239 8.42712 4.04422 0.050501 0.183447 -0.151782
5.07411 8.52344 2.65558 0.148652 0.181501 -0.173815
5.28252 7.98556 7.03769 -0.113486 0.103555 0.012621
7.03296 7.66111 6.98417 0.209353 0.177253 0.068943
6.02182 6.95530 8.29642 0.074919 0.199158 0.147934
7.58731 5.43042 3.26496 -0.306163 -0.393864 0.410180
7.30939 3.64066 3.30795 -0.000520 0.324806 0.221579
7.86783 4.49365 4.81556 -0.408879 0.080976 -0.414958
3.18283 7.94854 5.68283 -0.130228 -0.067545 0.178521
1.81587 6.81350 5.63001 -0.449007 -0.367402 0.350328
2.46649 7.48302 4.11164 -0.227186 -0.109012 0.341972
4.88682 3.89417 3.12445 -0.083502 -0.067378 -0.097351
-----------------------------------------------------------------------------------
total drift: 0.002840 -0.009664 0.002232
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.5736136146 eV
energy without entropy= -115.5172642206 energy(sigma->0) = -115.55483048
d Force = 0.1590998E-01[ 0.132E-03, 0.317E-01] d Energy = 0.1597108E-01-0.611E-04
d Force = 0.3936636E-01[ 0.407E-01, 0.380E-01] d Ewald = 0.3901359E-01 0.353E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5697042E-01 (-0.4935459E+00)
number of electron 57.0000099 magnetization
augmentation part 3.0775739 magnetization
free energy = -0.115630576018E+03 energy without entropy= -0.115574231944E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5988790E-02 (-0.9093560E-02)
number of electron 57.0000099 magnetization
augmentation part 3.0779573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
1.1914
free energy = -0.115636564808E+03 energy without entropy= -0.115580221150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1568916E-02 (-0.5712323E-03)
number of electron 57.0000099 magnetization
augmentation part 3.0777461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
0.9334 2.0937
free energy = -0.115634995892E+03 energy without entropy= -0.115578652209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8202207E-04 (-0.1862942E-03)
number of electron 57.0000099 magnetization
augmentation part 3.0777248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
2.3520 1.0506 1.0506
free energy = -0.115634913870E+03 energy without entropy= -0.115578570690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2223534E-04 (-0.4683755E-04)
number of electron 57.0000099 magnetization
augmentation part 3.0776526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.4262 0.9027 1.1389 1.1389
free energy = -0.115634891634E+03 energy without entropy= -0.115578548692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7157466E-05 (-0.6650061E-05)
number of electron 57.0000099 magnetization
augmentation part 3.0776526 magnetization
free energy = -0.115634898792E+03 energy without entropy= -0.115578555789E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.7150 2 -79.8559 3 -79.6539 4 -80.4019 5 -79.8599
6 -58.8875 7 -58.8792 8 -58.9924 9 -59.1683 10 -41.2246
11 -41.5340 12 -41.2248 13 -41.3162 14 -41.1311 15 -41.1740
16 -41.1196 17 -41.1404 18 -41.1706 19 -41.6226 20 -41.3409
21 -41.4115 22 -39.1348
E-fermi : -2.5871 XC(G=0): -2.5007 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3446 2.00000
2 -24.6096 2.00000
3 -24.3769 2.00000
4 -24.2959 2.00000
5 -16.9345 2.00000
6 -16.1699 2.00000
7 -16.0543 2.00000
8 -15.9493 2.00000
9 -12.8996 2.00000
10 -11.5598 2.00000
11 -11.4153 2.00000
12 -11.3100 2.00000
13 -10.5403 2.00000
14 -10.3713 2.00000
15 -10.3007 2.00000
16 -10.2283 2.00000
17 -9.9975 2.00000
18 -9.8939 2.00000
19 -9.7512 2.00000
20 -9.4404 2.00000
21 -7.7721 2.00000
22 -7.5296 2.00000
23 -7.1142 2.00000
24 -6.5961 2.00000
25 -6.5529 2.00000
26 -6.0827 2.00000
27 -5.9697 2.00000
28 -5.6228 2.00000
29 -2.5813 0.95103
30 -0.2297 -0.00000
31 0.6726 -0.00000
32 0.8197 -0.00000
33 1.0055 -0.00000
34 1.0941 -0.00000
35 1.2464 -0.00000
36 1.4003 -0.00000
37 1.6564 -0.00000
38 1.8584 -0.00000
39 2.1215 -0.00000
40 2.1645 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3453 2.00000
2 -24.6100 2.00000
3 -24.3773 2.00000
4 -24.2962 2.00000
5 -16.9345 2.00000
6 -16.1701 2.00000
7 -16.0547 2.00000
8 -15.9496 2.00000
9 -12.8999 2.00000
10 -11.5588 2.00000
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band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.621 27.383 -0.009 -0.003 -0.000 -0.017 -0.006 -0.001
27.383 38.219 -0.012 -0.005 -0.001 -0.023 -0.009 -0.001
-0.009 -0.012 4.349 -0.000 0.001 8.114 0.000 0.002
-0.003 -0.005 -0.000 4.347 -0.000 0.000 8.109 -0.001
-0.000 -0.001 0.001 -0.000 4.349 0.002 -0.001 8.113
-0.017 -0.023 8.114 0.000 0.002 15.148 0.000 0.003
-0.006 -0.009 0.000 8.109 -0.001 0.000 15.139 -0.001
-0.001 -0.001 0.002 -0.001 8.113 0.003 -0.001 15.145
total augmentation occupancy for first ion, spin component: 1
12.809 -6.800 0.193 0.094 0.120 -0.085 -0.041 -0.056
-6.800 3.794 -0.052 -0.036 -0.072 0.034 0.020 0.035
0.193 -0.052 5.810 -0.234 0.078 -1.911 0.094 -0.052
0.094 -0.036 -0.234 5.746 0.113 0.094 -1.856 -0.039
0.120 -0.072 0.078 0.113 5.976 -0.051 -0.039 -1.964
-0.085 0.034 -1.911 0.094 -0.051 0.653 -0.036 0.022
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-0.056 0.035 -0.052 -0.039 -1.964 0.022 0.014 0.671
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.94012 786.63190 249.83755 -390.77118 141.85568 -16.46289
Hartree 1506.27910 1470.52964 1108.78371 -266.21284 98.33950 -12.71916
E(xc) -233.73436 -233.66163 -234.30743 -0.18020 0.19234 0.03348
Local -2948.62212 -2867.61397 -1999.44507 642.21818 -233.26004 29.33778
n-local -116.66892 -116.75514 -120.94104 -4.15371 1.22613 0.44787
augment 21.72251 21.38157 23.61086 1.26372 -0.59260 -0.10172
Kinetic 929.29733 925.29649 957.98184 18.67065 -7.79880 -0.62945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5388030 -1.9436101 -2.2320480 0.8346195 -0.0377777 -0.0941000
in kB -4.0676125 -3.1140081 -3.5761368 1.3372085 -0.0605265 -0.1507649
external PRESSURE = -3.5859191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.110E+02 0.474E+02 0.389E+01 -.107E+02 -.436E+02 -.256E+01 -.536E+00 -.407E+01 -.125E+01 0.101E-02 0.479E-02 0.936E-02
-.189E+03 -.114E+03 0.115E+03 0.221E+03 0.112E+03 -.117E+03 -.324E+02 0.206E+01 0.266E+01 0.511E-02 0.361E-02 0.825E-02
-.796E+02 0.163E+03 -.214E+03 0.869E+02 -.197E+03 0.225E+03 -.727E+01 0.338E+02 -.117E+02 -.569E-02 0.703E-02 0.643E-02
0.466E+02 0.231E+03 0.771E+02 -.682E+02 -.253E+03 -.796E+02 0.214E+02 0.231E+02 0.272E+01 0.374E-02 -.188E-01 -.583E-02
0.204E+03 0.184E+03 0.580E+01 -.214E+03 -.218E+03 -.952E+01 0.103E+02 0.329E+02 0.362E+01 0.201E-02 0.106E-01 0.143E-01
0.405E+02 -.194E+03 0.115E+03 -.440E+02 0.200E+03 -.117E+03 0.360E+01 -.579E+01 0.258E+01 0.144E-01 0.775E-02 -.613E-02
-.604E+02 -.130E+03 -.178E+03 0.619E+02 0.136E+03 0.182E+03 -.151E+01 -.524E+01 -.391E+01 -.191E-02 -.204E-02 0.618E-02
-.188E+03 0.854E+02 0.747E+02 0.196E+03 -.865E+02 -.768E+02 -.728E+01 0.102E+01 0.203E+01 -.452E-02 -.169E-04 0.260E-02
0.197E+03 -.970E+02 -.293E+02 -.202E+03 0.102E+03 0.298E+02 0.478E+01 -.496E+01 -.593E+00 0.495E-02 -.702E-02 0.491E-02
-.209E+02 -.763E+02 -.103E+02 0.231E+02 0.814E+02 0.125E+02 -.215E+01 -.481E+01 -.229E+01 0.105E-02 -.194E-03 -.107E-02
0.604E+02 -.393E+02 0.102E+02 -.661E+02 0.392E+02 -.881E+01 0.566E+01 0.255E+00 -.150E+01 0.908E-03 0.101E-02 -.424E-03
0.149E+01 -.254E+02 0.793E+02 -.113E+01 0.256E+02 -.852E+02 -.196E+00 -.987E-01 0.574E+01 0.148E-02 0.148E-02 -.127E-03
0.334E+02 -.638E+02 -.264E+02 -.374E+02 0.677E+02 0.255E+02 0.386E+01 -.390E+01 0.942E+00 0.693E-03 -.842E-03 0.128E-02
-.688E+02 -.421E+02 -.141E+02 0.739E+02 0.445E+02 0.129E+02 -.502E+01 -.228E+01 0.135E+01 -.117E-02 -.178E-03 0.106E-02
-.520E+01 0.257E+01 -.792E+02 0.507E+01 -.392E+01 0.850E+02 0.224E+00 0.150E+01 -.557E+01 -.509E-03 -.214E-04 -.413E-03
-.489E+02 -.292E+02 0.512E+02 0.505E+02 0.331E+02 -.540E+02 -.179E+01 -.416E+01 0.312E+01 -.126E-02 -.160E-03 0.844E-03
-.264E+02 0.633E+02 0.434E+02 0.268E+02 -.681E+02 -.464E+02 -.276E+00 0.480E+01 0.304E+01 -.111E-02 0.789E-03 0.967E-03
-.622E+02 0.229E+02 -.399E+02 0.651E+02 -.233E+02 0.441E+02 -.318E+01 0.409E+00 -.447E+01 -.161E-02 0.376E-03 0.585E-03
0.152E+02 -.636E+02 -.431E+02 -.131E+02 0.681E+02 0.463E+02 -.217E+01 -.436E+01 -.291E+01 0.157E-02 -.140E-02 0.160E-02
0.707E+02 0.823E+01 -.339E+02 -.755E+02 -.100E+02 0.366E+02 0.476E+01 0.163E+01 -.269E+01 0.133E-02 -.112E-02 0.994E-03
0.491E+02 -.307E+02 0.570E+02 -.508E+02 0.325E+02 -.620E+02 0.143E+01 -.187E+01 0.510E+01 0.756E-03 -.105E-02 0.264E-03
0.269E+02 0.376E+02 0.397E+02 -.270E+02 -.377E+02 -.398E+02 0.875E-01 0.575E-01 0.335E-01 -.655E-04 -.354E-03 0.262E-03
-----------------------------------------------------------------------------------------------
0.764E+01 -.600E+02 0.392E+01 0.462E-13 -.284E-13 0.185E-12 -.765E+01 0.600E+02 -.396E+01 0.211E-01 0.432E-02 0.459E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24926 6.07268 4.98513 -0.162217 -0.189076 0.093380
5.80227 7.40521 4.22546 0.200124 0.021767 -0.003363
5.86313 6.03107 6.50517 0.017805 -0.241073 -0.256144
5.83672 4.69631 4.25053 -0.152633 0.323277 0.186612
3.61020 6.00249 4.98820 0.264426 -0.346323 -0.095829
5.05122 8.51222 3.73863 0.165850 0.035310 -0.080746
6.06096 7.22876 7.24219 0.036526 0.030201 0.117316
7.23102 4.57800 3.90199 0.284562 -0.086047 -0.126000
2.72292 7.10118 5.12639 -0.330968 -0.097753 -0.085627
5.46553 9.42671 4.17432 0.134261 0.237926 -0.138975
4.00489 8.44697 4.02630 -0.026995 0.179658 -0.120646
5.09535 8.53146 2.64610 0.161738 0.164739 -0.218215
5.28716 7.98473 7.04017 -0.100288 0.065953 0.053447
7.03358 7.66849 6.98624 0.144524 0.084507 0.121453
6.02163 6.95290 8.29965 0.088927 0.146672 0.224757
7.58327 5.42763 3.27554 -0.227723 -0.237438 0.237480
7.29151 3.64716 3.31554 0.166016 0.081692 0.047978
7.86637 4.49926 4.81121 -0.317211 0.017445 -0.243593
3.16377 7.93437 5.68590 -0.014062 0.086230 0.263132
1.80955 6.78163 5.64539 -0.011538 -0.161158 0.049707
2.45105 7.47818 4.12721 -0.259556 -0.062586 0.054567
4.88238 3.89025 3.11860 -0.061569 -0.053921 -0.080692
-----------------------------------------------------------------------------------
total drift: 0.005695 -0.010752 0.001080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.6348987918 eV
energy without entropy= -115.5785557888 energy(sigma->0) = -115.61611779
d Force = 0.6145461E-01[ 0.355E-01, 0.874E-01] d Energy = 0.6128518E-01 0.169E-03
d Force = 0.2630235E+01[ 0.263E+01, 0.263E+01] d Ewald = 0.2630004E+01 0.231E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.061285 1 .order -0.061455 -0.087429 -0.035481
(g-gl).g = 0.194E+00 g.g = 0.190E+00 gl.gl = 0.211E+00
g(Force) = 0.190E+00 g(Stress)= 0.000E+00 ortho = 0.371E-03
gamma = 0.91934
trial = 0.45845
opt step = 0.78240 (harmonic = 0.77158) maximal distance =0.03624231
next E = -115.647374 (d E = -0.07376)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1023820E-01 (-0.2465484E+00)
number of electron 57.0000084 magnetization
augmentation part 3.0811921 magnetization
free energy = -0.115645129836E+03 energy without entropy= -0.115588790959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3030297E-02 (-0.4571433E-02)
number of electron 57.0000084 magnetization
augmentation part 3.0813336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
1.1831
free energy = -0.115648160133E+03 energy without entropy= -0.115591821606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7710590E-03 (-0.2796780E-03)
number of electron 57.0000084 magnetization
augmentation part 3.0812823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
0.9306 2.1104
free energy = -0.115647389074E+03 energy without entropy= -0.115591050546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.3057686E-04 (-0.9602374E-04)
number of electron 57.0000084 magnetization
augmentation part 3.0811640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
2.3527 1.0502 1.0502
free energy = -0.115647358497E+03 energy without entropy= -0.115591020367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9291871E-06 (-0.2367539E-04)
number of electron 57.0000084 magnetization
augmentation part 3.0811136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
2.4381 0.8760 1.1261 1.1261
free energy = -0.115647357568E+03 energy without entropy= -0.115591019641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1242928E-04 (-0.3563400E-05)
number of electron 57.0000084 magnetization
augmentation part 3.0811322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
2.4453 1.0696 1.0696 1.2338 1.2338
free energy = -0.115647369997E+03 energy without entropy= -0.115591032041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1772148E-04 (-0.8753271E-06)
number of electron 57.0000084 magnetization
augmentation part 3.0811272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.5937 1.6861 1.3296 0.9225 1.0333 1.0333
free energy = -0.115647387719E+03 energy without entropy= -0.115591049777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1991508E-04 (-0.2914974E-06)
number of electron 57.0000084 magnetization
augmentation part 3.0811318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
2.5341 2.0690 1.4209 0.9291 1.1131 1.1520 1.1520
free energy = -0.115647407634E+03 energy without entropy= -0.115591069734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2481553E-04 (-0.6486761E-06)
number of electron 57.0000084 magnetization
augmentation part 3.0811351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
2.8241 2.1249 1.4928 1.4928 1.0895 1.0895 0.9621 0.9621
free energy = -0.115647432450E+03 energy without entropy= -0.115591094622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1038828E-04 (-0.2773029E-06)
number of electron 57.0000084 magnetization
augmentation part 3.0811329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
3.0277 2.4453 1.5304 1.5304 1.1121 1.1121 0.8424 0.8424 0.8646
free energy = -0.115647442838E+03 energy without entropy= -0.115591105034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.4274794E-05 (-0.1017714E-06)
number of electron 57.0000084 magnetization
augmentation part 3.0811329 magnetization
free energy = -0.115647447113E+03 energy without entropy= -0.115591109306E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.7301 2 -79.8492 3 -79.7020 4 -80.3552 5 -79.8936
6 -58.9051 7 -58.9049 8 -58.9435 9 -59.1563 10 -41.2697
11 -41.5335 12 -41.2543 13 -41.3131 14 -41.1271 15 -41.2224
16 -41.1376 17 -41.1722 18 -41.1884 19 -41.6208 20 -41.2009
21 -41.4395 22 -39.1195
E-fermi : -2.5732 XC(G=0): -2.5113 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3491 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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29 -2.5699 0.97264
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34 1.2785 -0.00000
35 1.3881 -0.00000
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39 1.7853 -0.00000
40 2.0802 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3495 2.00000
2 -24.6078 2.00000
3 -24.4222 2.00000
4 -24.3149 2.00000
5 -16.9341 2.00000
6 -16.1783 2.00000
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10 -11.5686 2.00000
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18 -9.9132 2.00000
19 -9.7789 2.00000
20 -9.4525 2.00000
21 -7.7504 2.00000
22 -7.5204 2.00000
23 -7.1164 2.00000
24 -6.6152 2.00000
25 -6.5432 2.00000
26 -6.0871 2.00000
27 -5.9711 2.00000
28 -5.6477 2.00000
29 -2.5768 1.03065
30 -0.1111 -0.00000
31 0.3463 -0.00000
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34 1.2088 -0.00000
35 1.2736 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3496 2.00000
2 -24.6077 2.00000
3 -24.4222 2.00000
4 -24.3148 2.00000
5 -16.9341 2.00000
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22 -7.5194 2.00000
23 -7.1160 2.00000
24 -6.6146 2.00000
25 -6.5430 2.00000
26 -6.0866 2.00000
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29 -2.5683 0.95902
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3495 2.00000
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3 -24.4223 2.00000
4 -24.3148 2.00000
5 -16.9339 2.00000
6 -16.1783 2.00000
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37 1.7262 -0.00000
38 1.7853 -0.00000
39 1.9516 -0.00000
40 2.0922 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3495 2.00000
2 -24.6078 2.00000
3 -24.4223 2.00000
4 -24.3147 2.00000
5 -16.9340 2.00000
6 -16.1784 2.00000
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8 -15.9604 2.00000
9 -12.9130 2.00000
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24 -6.6147 2.00000
25 -6.5430 2.00000
26 -6.0873 2.00000
27 -5.9716 2.00000
28 -5.6481 2.00000
29 -2.5762 1.02600
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37 1.7463 -0.00000
38 1.7962 -0.00000
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40 2.1314 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3496 2.00000
2 -24.6077 2.00000
3 -24.4222 2.00000
4 -24.3147 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3494 2.00000
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3 -24.4218 2.00000
4 -24.3144 2.00000
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6 -16.1783 2.00000
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24 -6.6135 2.00000
25 -6.5429 2.00000
26 -6.0866 2.00000
27 -5.9715 2.00000
28 -5.6464 2.00000
29 -2.5779 1.03983
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39 2.1181 -0.00000
40 2.1791 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.622 27.384 -0.009 -0.003 -0.001 -0.017 -0.005 -0.001
27.384 38.222 -0.012 -0.004 -0.001 -0.023 -0.007 -0.001
-0.009 -0.012 4.349 -0.000 0.001 8.114 -0.000 0.002
-0.003 -0.004 -0.000 4.347 -0.000 -0.000 8.110 -0.000
-0.001 -0.001 0.001 -0.000 4.349 0.002 -0.000 8.113
-0.017 -0.023 8.114 -0.000 0.002 15.147 -0.000 0.003
-0.005 -0.007 -0.000 8.110 -0.000 -0.000 15.139 -0.001
-0.001 -0.001 0.002 -0.000 8.113 0.003 -0.001 15.146
total augmentation occupancy for first ion, spin component: 1
12.775 -6.780 0.290 0.188 0.078 -0.122 -0.078 -0.040
-6.780 3.782 -0.110 -0.092 -0.047 0.056 0.041 0.026
0.290 -0.110 5.711 -0.279 0.116 -1.874 0.112 -0.066
0.188 -0.092 -0.279 5.779 0.169 0.112 -1.869 -0.061
0.078 -0.047 0.116 0.169 6.000 -0.066 -0.060 -1.973
-0.122 0.056 -1.874 0.112 -0.066 0.638 -0.043 0.028
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-0.040 0.026 -0.066 -0.061 -1.973 0.028 0.022 0.675
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.28128 784.33422 251.93318 -386.53752 141.44075 -13.73225
Hartree 1505.21155 1469.35114 1108.82254 -263.59369 98.30592 -12.44837
E(xc) -233.79743 -233.70754 -234.36931 -0.18062 0.19579 0.03442
Local -2946.15387 -2864.07954 -2001.04325 635.54463 -232.76622 26.82444
n-local -116.79111 -117.18715 -121.01478 -4.02072 1.13151 0.55860
augment 21.73149 21.42023 23.59873 1.24558 -0.59114 -0.12438
Kinetic 929.84327 925.73420 958.09123 18.14404 -7.61573 -0.93560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4272885 -1.8869192 -1.7341316 0.6017024 0.1008855 0.1768636
in kB -3.8889467 -3.0231792 -2.7783864 0.9640340 0.1616365 0.2833669
external PRESSURE = -3.2301708 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.105E+02 0.486E+02 0.443E+01 -.102E+02 -.445E+02 -.303E+01 -.352E+00 -.442E+01 -.162E+01 0.392E-04 -.787E-03 -.436E-03
-.186E+03 -.114E+03 0.114E+03 0.219E+03 0.111E+03 -.117E+03 -.320E+02 0.223E+01 0.263E+01 -.759E-03 -.359E-03 0.969E-04
-.800E+02 0.163E+03 -.213E+03 0.875E+02 -.197E+03 0.224E+03 -.741E+01 0.337E+02 -.115E+02 -.319E-03 -.711E-03 0.155E-03
0.483E+02 0.229E+03 0.767E+02 -.703E+02 -.252E+03 -.792E+02 0.216E+02 0.231E+02 0.287E+01 -.276E-03 0.129E-04 0.234E-03
0.202E+03 0.184E+03 0.681E+01 -.211E+03 -.218E+03 -.108E+02 0.987E+01 0.330E+02 0.384E+01 0.121E-02 -.111E-04 0.103E-03
0.390E+02 -.193E+03 0.114E+03 -.424E+02 0.199E+03 -.117E+03 0.347E+01 -.589E+01 0.264E+01 -.698E-03 0.227E-04 0.147E-03
-.608E+02 -.130E+03 -.178E+03 0.623E+02 0.135E+03 0.182E+03 -.153E+01 -.516E+01 -.407E+01 -.196E-03 0.890E-03 0.451E-03
-.188E+03 0.848E+02 0.739E+02 0.196E+03 -.859E+02 -.760E+02 -.730E+01 0.106E+01 0.205E+01 -.183E-02 0.785E-04 0.364E-03
0.199E+03 -.975E+02 -.291E+02 -.205E+03 0.102E+03 0.298E+02 0.466E+01 -.502E+01 -.415E+00 0.533E-03 0.536E-03 0.420E-03
-.211E+02 -.761E+02 -.103E+02 0.235E+02 0.812E+02 0.125E+02 -.218E+01 -.485E+01 -.231E+01 -.961E-04 0.194E-04 0.123E-03
0.607E+02 -.392E+02 0.102E+02 -.664E+02 0.391E+02 -.886E+01 0.566E+01 0.240E+00 -.147E+01 0.603E-04 -.452E-04 0.877E-04
0.109E+01 -.251E+02 0.792E+02 -.695E+00 0.253E+02 -.852E+02 -.220E+00 -.770E-01 0.576E+01 -.601E-04 -.488E-04 -.113E-03
0.334E+02 -.638E+02 -.263E+02 -.373E+02 0.678E+02 0.254E+02 0.383E+01 -.390E+01 0.956E+00 -.158E-03 0.236E-03 0.510E-04
-.684E+02 -.424E+02 -.140E+02 0.735E+02 0.447E+02 0.128E+02 -.496E+01 -.231E+01 0.135E+01 0.353E-04 0.153E-03 0.670E-04
-.508E+01 0.264E+01 -.792E+02 0.494E+01 -.404E+01 0.851E+02 0.240E+00 0.150E+01 -.561E+01 -.689E-04 0.534E-04 0.257E-03
-.491E+02 -.295E+02 0.512E+02 0.507E+02 0.337E+02 -.542E+02 -.181E+01 -.424E+01 0.314E+01 -.305E-03 -.946E-04 0.578E-04
-.261E+02 0.639E+02 0.437E+02 0.266E+02 -.689E+02 -.469E+02 -.191E+00 0.489E+01 0.309E+01 -.294E-03 0.152E-03 0.969E-04
-.625E+02 0.227E+02 -.400E+02 0.655E+02 -.231E+02 0.444E+02 -.323E+01 0.387E+00 -.452E+01 -.329E-03 0.624E-05 -.170E-04
0.156E+02 -.638E+02 -.433E+02 -.134E+02 0.684E+02 0.466E+02 -.212E+01 -.441E+01 -.297E+01 0.161E-03 0.844E-04 0.905E-04
0.699E+02 0.880E+01 -.340E+02 -.742E+02 -.104E+02 0.365E+02 0.456E+01 0.162E+01 -.263E+01 0.134E-03 0.105E-03 0.122E-03
0.495E+02 -.313E+02 0.568E+02 -.513E+02 0.332E+02 -.621E+02 0.152E+01 -.196E+01 0.513E+01 0.220E-03 0.747E-04 0.693E-04
0.270E+02 0.374E+02 0.397E+02 -.271E+02 -.375E+02 -.398E+02 0.890E-01 0.566E-01 0.342E-01 0.230E-03 0.135E-03 0.115E-03
-----------------------------------------------------------------------------------------------
0.780E+01 -.595E+02 0.362E+01 -.103E-12 0.142E-12 0.142E-13 -.779E+01 0.595E+02 -.362E+01 -.277E-02 0.503E-03 0.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24714 6.07585 4.98984 -0.058174 -0.367224 -0.217477
5.80090 7.40560 4.22577 0.178498 0.138795 -0.038662
5.86399 6.03466 6.50272 0.066024 -0.310129 -0.129208
5.83600 4.69060 4.24650 -0.333333 0.600732 0.386651
3.61064 6.00695 4.98705 0.416757 -0.569372 -0.139029
5.06149 8.52211 3.73061 0.141521 -0.169778 -0.024196
6.06304 7.22566 7.24652 0.049812 0.215378 -0.009411
7.23131 4.57774 3.90333 0.123841 -0.035677 -0.074902
2.72251 7.09138 5.12528 -0.818768 -0.131464 0.290459
5.47728 9.43358 4.16457 0.181228 0.282103 -0.092091
4.01371 8.46100 4.01364 -0.077175 0.179298 -0.101575
5.11035 8.53712 2.63941 0.172197 0.152390 -0.247705
5.29044 7.98415 7.04193 -0.091609 0.039427 0.082985
7.03401 7.67370 6.98769 0.099399 0.017882 0.158974
6.02149 6.95120 8.30194 0.098256 0.108640 0.280657
7.58042 5.42566 3.28301 -0.172119 -0.123745 0.113655
7.27887 3.65175 3.32091 0.281393 -0.094819 -0.077299
7.86533 4.50323 4.80814 -0.251361 -0.027717 -0.120475
3.15031 7.92436 5.68806 0.062471 0.192108 0.325979
1.80508 6.75910 5.65625 0.266120 -0.021265 -0.151105
2.44015 7.47475 4.13821 -0.288621 -0.030613 -0.147086
4.87924 3.88748 3.11446 -0.046357 -0.044949 -0.069140
-----------------------------------------------------------------------------------
total drift: 0.009955 -0.002513 0.000199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.6474471126 eV
energy without entropy= -115.5911093056 energy(sigma->0) = -115.62866784
d Force = 0.1251750E-01[-0.358E-04, 0.251E-01] d Energy = 0.1254832E-01-0.308E-04
d Force = 0.1860984E+01[ 0.186E+01, 0.186E+01] d Ewald = 0.1860901E+01 0.827E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4416526E-01 (-0.8061019E+00)
number of electron 57.0000083 magnetization
augmentation part 3.0801729 magnetization
free energy = -0.115691608093E+03 energy without entropy= -0.115635270468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1097547E-01 (-0.1551258E-01)
number of electron 57.0000083 magnetization
augmentation part 3.0787680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0494
1.0494
free energy = -0.115702583564E+03 energy without entropy= -0.115646245194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2242218E-02 (-0.5515365E-03)
number of electron 57.0000083 magnetization
augmentation part 3.0785229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
1.0047 2.1680
free energy = -0.115700341346E+03 energy without entropy= -0.115644002979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2126904E-03 (-0.4288402E-03)
number of electron 57.0000083 magnetization
augmentation part 3.0778158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
2.1763 1.0592 1.0592
free energy = -0.115700128656E+03 energy without entropy= -0.115643790364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2422980E-04 (-0.7093450E-04)
number of electron 57.0000083 magnetization
augmentation part 3.0780232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
2.4879 0.7921 1.2564 1.2564
free energy = -0.115700104426E+03 energy without entropy= -0.115643766075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1150372E-04 (-0.2174069E-04)
number of electron 57.0000083 magnetization
augmentation part 3.0783825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
2.3587 1.0830 1.0830 1.0946 1.0946
free energy = -0.115700115930E+03 energy without entropy= -0.115643777530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1755957E-06 (-0.4248062E-05)
number of electron 57.0000083 magnetization
augmentation part 3.0783825 magnetization
free energy = -0.115700116105E+03 energy without entropy= -0.115643777743E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6486 2 -79.7686 3 -79.6697 4 -80.3009 5 -79.8840
6 -58.9039 7 -58.9173 8 -58.9186 9 -59.1879 10 -41.2010
11 -41.4650 12 -41.1977 13 -41.3055 14 -41.1252 15 -41.2012
16 -41.2728 17 -41.2606 18 -41.3091 19 -41.5434 20 -41.3340
21 -41.4815 22 -39.1162
E-fermi : -2.5994 XC(G=0): -2.5524 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2774 2.00000
2 -24.5092 2.00000
3 -24.3302 2.00000
4 -24.2174 2.00000
5 -16.9268 2.00000
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8 -15.9915 2.00000
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10 -11.5166 2.00000
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15 -10.2361 2.00000
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36 1.3705 -0.00000
37 1.6067 -0.00000
38 1.8443 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.3306 2.00000
4 -24.2177 2.00000
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24 -6.6272 2.00000
25 -6.5473 2.00000
26 -6.0938 2.00000
27 -5.9295 2.00000
28 -5.6551 2.00000
29 -2.5961 0.97228
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33 1.2211 -0.00000
34 1.2459 -0.00000
35 1.3662 -0.00000
36 1.4014 -0.00000
37 1.6352 -0.00000
38 1.6945 -0.00000
39 1.7694 -0.00000
40 2.0516 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2779 2.00000
2 -24.5096 2.00000
3 -24.3306 2.00000
4 -24.2179 2.00000
5 -16.9269 2.00000
6 -16.1833 2.00000
7 -16.0818 2.00000
8 -15.9916 2.00000
9 -12.8491 2.00000
10 -11.5178 2.00000
11 -11.4052 2.00000
12 -11.2750 2.00000
13 -10.5183 2.00000
14 -10.3440 2.00000
15 -10.2363 2.00000
16 -10.1965 2.00000
17 -9.9974 2.00000
18 -9.8623 2.00000
19 -9.7512 2.00000
20 -9.4647 2.00000
21 -7.7504 2.00000
22 -7.5362 2.00000
23 -7.1154 2.00000
24 -6.6275 2.00000
25 -6.5470 2.00000
26 -6.0946 2.00000
27 -5.9279 2.00000
28 -5.6552 2.00000
29 -2.6031 1.03077
30 -0.1362 -0.00000
31 0.3230 -0.00000
32 0.8089 -0.00000
33 1.0589 -0.00000
34 1.1890 -0.00000
35 1.2504 -0.00000
36 1.4307 -0.00000
37 1.5264 -0.00000
38 1.6728 -0.00000
39 1.7412 -0.00000
40 2.1885 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2780 2.00000
2 -24.5095 2.00000
3 -24.3306 2.00000
4 -24.2178 2.00000
5 -16.9270 2.00000
6 -16.1832 2.00000
7 -16.0816 2.00000
8 -15.9919 2.00000
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10 -11.5168 2.00000
11 -11.4048 2.00000
12 -11.2752 2.00000
13 -10.5200 2.00000
14 -10.3438 2.00000
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22 -7.5352 2.00000
23 -7.1150 2.00000
24 -6.6272 2.00000
25 -6.5462 2.00000
26 -6.0941 2.00000
27 -5.9294 2.00000
28 -5.6566 2.00000
29 -2.5946 0.95955
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34 1.2404 -0.00000
35 1.2655 -0.00000
36 1.4436 -0.00000
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40 2.0191 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2779 2.00000
2 -24.5096 2.00000
3 -24.3306 2.00000
4 -24.2177 2.00000
5 -16.9267 2.00000
6 -16.1836 2.00000
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26 -6.0945 2.00000
27 -5.9287 2.00000
28 -5.6541 2.00000
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35 1.3241 -0.00000
36 1.6078 -0.00000
37 1.7002 -0.00000
38 1.7539 -0.00000
39 1.9359 -0.00000
40 2.0479 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2779 2.00000
2 -24.5096 2.00000
3 -24.3307 2.00000
4 -24.2177 2.00000
5 -16.9268 2.00000
6 -16.1834 2.00000
7 -16.0816 2.00000
8 -15.9918 2.00000
9 -12.8490 2.00000
10 -11.5178 2.00000
11 -11.4053 2.00000
12 -11.2748 2.00000
13 -10.5189 2.00000
14 -10.3441 2.00000
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18 -9.8637 2.00000
19 -9.7520 2.00000
20 -9.4644 2.00000
21 -7.7505 2.00000
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23 -7.1147 2.00000
24 -6.6272 2.00000
25 -6.5463 2.00000
26 -6.0948 2.00000
27 -5.9282 2.00000
28 -5.6558 2.00000
29 -2.6025 1.02628
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31 0.3599 -0.00000
32 0.4938 -0.00000
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36 1.5017 -0.00000
37 1.7184 -0.00000
38 1.7485 -0.00000
39 1.8965 -0.00000
40 2.1054 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2780 2.00000
2 -24.5095 2.00000
3 -24.3306 2.00000
4 -24.2177 2.00000
5 -16.9267 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2778 2.00000
2 -24.5091 2.00000
3 -24.3302 2.00000
4 -24.2173 2.00000
5 -16.9264 2.00000
6 -16.1835 2.00000
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20 -9.4642 2.00000
21 -7.7526 2.00000
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23 -7.1136 2.00000
24 -6.6261 2.00000
25 -6.5464 2.00000
26 -6.0940 2.00000
27 -5.9279 2.00000
28 -5.6542 2.00000
29 -2.6041 1.03956
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38 1.9519 -0.00000
39 2.1100 -0.00000
40 2.1634 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.615 27.375 -0.009 -0.002 -0.001 -0.016 -0.005 -0.001
27.375 38.208 -0.012 -0.003 -0.001 -0.023 -0.006 -0.002
-0.009 -0.012 4.349 0.000 0.001 8.113 0.000 0.002
-0.002 -0.003 0.000 4.347 -0.000 0.000 8.109 -0.000
-0.001 -0.001 0.001 -0.000 4.349 0.002 -0.000 8.113
-0.016 -0.023 8.113 0.000 0.002 15.144 0.000 0.003
-0.005 -0.006 0.000 8.109 -0.000 0.000 15.138 -0.000
-0.001 -0.002 0.002 -0.000 8.113 0.003 -0.000 15.146
total augmentation occupancy for first ion, spin component: 1
13.029 -6.932 0.081 0.223 -0.059 -0.039 -0.092 0.014
-6.932 3.869 0.011 -0.113 0.034 0.008 0.050 -0.006
0.081 0.011 5.738 -0.178 0.065 -1.884 0.074 -0.048
0.223 -0.113 -0.178 5.834 0.205 0.074 -1.890 -0.075
-0.059 0.034 0.065 0.205 6.223 -0.047 -0.075 -2.059
-0.039 0.008 -1.884 0.074 -0.047 0.642 -0.028 0.021
-0.092 0.050 0.074 -1.890 -0.075 -0.028 0.639 0.028
0.014 -0.006 -0.048 -0.075 -2.059 0.021 0.028 0.707
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 823.08386 777.23431 251.58458 -381.13814 143.09167 -13.56973
Hartree 1501.79659 1466.43828 1107.17183 -259.93836 99.70493 -13.26840
E(xc) -233.77011 -233.64953 -234.30169 -0.17191 0.18213 0.03936
Local -2940.48577 -2854.79569 -1998.67578 626.78553 -236.23751 27.55366
n-local -116.17409 -117.17329 -120.94147 -4.17786 1.42147 0.54487
augment 21.70452 21.46221 23.58995 1.24829 -0.59415 -0.12702
Kinetic 929.14066 925.50997 957.68388 18.01840 -7.54359 -0.88367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4568103 -2.7262178 -1.6411746 0.6259658 0.0249549 0.2890756
in kB -3.9362458 -4.3678843 -2.6294528 1.0029082 0.0399822 0.4631504
external PRESSURE = -3.6445276 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.987E+01 0.441E+02 0.427E+01 -.982E+01 -.406E+02 -.285E+01 0.200E+00 -.343E+01 -.179E+01 -.243E-02 -.587E-02 0.272E-02
-.184E+03 -.114E+03 0.112E+03 0.215E+03 0.111E+03 -.114E+03 -.317E+02 0.285E+01 0.203E+01 0.804E-02 -.256E-02 -.845E-03
-.813E+02 0.159E+03 -.215E+03 0.892E+02 -.193E+03 0.226E+03 -.766E+01 0.333E+02 -.114E+02 0.112E-02 -.728E-02 0.492E-03
0.458E+02 0.231E+03 0.787E+02 -.668E+02 -.254E+03 -.818E+02 0.210E+02 0.232E+02 0.328E+01 -.679E-03 -.927E-03 0.275E-02
0.204E+03 0.179E+03 0.837E+01 -.214E+03 -.212E+03 -.127E+02 0.980E+01 0.322E+02 0.420E+01 -.819E-02 -.144E-01 0.544E-02
0.383E+02 -.192E+03 0.114E+03 -.414E+02 0.197E+03 -.117E+03 0.325E+01 -.580E+01 0.267E+01 0.289E-02 0.332E-02 -.390E-02
-.604E+02 -.127E+03 -.178E+03 0.619E+02 0.132E+03 0.182E+03 -.154E+01 -.514E+01 -.408E+01 0.257E-02 -.625E-03 0.537E-02
-.186E+03 0.857E+02 0.735E+02 0.193E+03 -.869E+02 -.755E+02 -.745E+01 0.113E+01 0.213E+01 0.107E-01 -.332E-02 -.116E-02
0.197E+03 -.939E+02 -.287E+02 -.202E+03 0.986E+02 0.295E+02 0.512E+01 -.478E+01 -.427E+00 -.188E-01 -.759E-02 0.678E-02
-.212E+02 -.754E+02 -.995E+01 0.235E+02 0.803E+02 0.121E+02 -.215E+01 -.479E+01 -.223E+01 0.733E-03 0.161E-02 -.177E-03
0.609E+02 -.390E+02 0.102E+02 -.665E+02 0.390E+02 -.893E+01 0.560E+01 0.161E+00 -.140E+01 -.316E-02 0.481E-03 0.144E-03
0.538E+00 -.249E+02 0.786E+02 -.115E+00 0.251E+02 -.845E+02 -.255E+00 -.946E-01 0.570E+01 0.111E-03 0.735E-03 -.158E-02
0.334E+02 -.636E+02 -.261E+02 -.373E+02 0.675E+02 0.252E+02 0.383E+01 -.388E+01 0.966E+00 -.763E-03 0.351E-03 0.166E-02
-.680E+02 -.425E+02 -.140E+02 0.729E+02 0.448E+02 0.128E+02 -.493E+01 -.234E+01 0.135E+01 0.242E-02 0.185E-03 0.114E-02
-.494E+01 0.271E+01 -.786E+02 0.480E+01 -.409E+01 0.843E+02 0.247E+00 0.147E+01 -.555E+01 0.473E-03 -.141E-03 0.111E-02
-.493E+02 -.302E+02 0.514E+02 0.511E+02 0.348E+02 -.548E+02 -.183E+01 -.445E+01 0.323E+01 0.278E-02 -.118E-02 -.377E-03
-.256E+02 0.644E+02 0.439E+02 0.260E+02 -.697E+02 -.473E+02 -.110E+00 0.501E+01 0.315E+01 0.232E-02 -.310E-03 -.375E-03
-.628E+02 0.226E+02 -.405E+02 0.661E+02 -.231E+02 0.454E+02 -.332E+01 0.364E+00 -.469E+01 0.270E-02 -.643E-03 -.174E-03
0.156E+02 -.632E+02 -.428E+02 -.135E+02 0.674E+02 0.459E+02 -.207E+01 -.429E+01 -.289E+01 -.330E-02 -.122E-03 0.222E-02
0.695E+02 0.100E+02 -.347E+02 -.741E+02 -.119E+02 0.374E+02 0.462E+01 0.175E+01 -.276E+01 -.212E-02 -.644E-03 0.571E-03
0.491E+02 -.317E+02 0.561E+02 -.509E+02 0.337E+02 -.614E+02 0.152E+01 -.205E+01 0.513E+01 -.398E-02 -.915E-03 0.753E-04
0.266E+02 0.373E+02 0.395E+02 -.267E+02 -.373E+02 -.396E+02 0.840E-01 0.498E-01 0.268E-01 -.305E-03 -.674E-03 -.488E-03
-----------------------------------------------------------------------------------------------
0.772E+01 -.604E+02 0.333E+01 0.000E+00 0.149E-12 -.568E-13 -.770E+01 0.604E+02 -.334E+01 -.684E-02 -.405E-01 0.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24286 6.07130 4.99101 0.246598 0.086283 -0.361683
5.80335 7.40950 4.22526 0.093532 0.065366 0.019149
5.86676 6.03206 6.49626 0.193934 -0.043297 0.240558
5.82698 4.69733 4.25034 0.047391 0.316292 0.179660
3.62131 5.99928 4.98212 -0.340969 -0.249042 -0.118881
5.07891 8.53150 3.71910 0.069012 -0.116790 -0.006681
6.06708 7.22663 7.25220 -0.009401 0.058530 -0.083993
7.23468 4.57652 3.90335 -0.527461 -0.032460 0.082955
2.70216 7.07485 5.13080 -0.053952 -0.007482 0.331615
5.49769 9.44977 4.14906 0.137608 0.117696 -0.114484
4.02389 8.48446 3.99393 -0.010618 0.146285 -0.098510
5.13498 8.54853 2.62429 0.167323 0.103603 -0.126868
5.29270 7.98431 7.04633 -0.073431 0.004520 0.090355
7.03701 7.68124 6.99353 0.053539 -0.051331 0.161556
6.02368 6.95151 8.31184 0.104338 0.095650 0.114538
7.57237 5.41999 3.29596 -0.032274 0.176537 -0.162935
7.26844 3.65573 3.32636 0.315712 -0.289669 -0.207392
7.85785 4.50798 4.80104 -0.052308 -0.091199 0.189672
3.13346 7.91535 5.69890 -0.063634 -0.042799 0.171501
1.80541 6.72787 5.66742 0.054964 -0.116881 -0.065847
2.41830 7.46935 4.14966 -0.280970 -0.094960 -0.178099
4.87385 3.88262 3.10715 -0.038934 -0.034850 -0.056185
-----------------------------------------------------------------------------------
total drift: 0.011457 -0.002161 0.003115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7001161055 eV
energy without entropy= -115.6437777427 energy(sigma->0) = -115.68133665
d Force = 0.5273124E-01[ 0.231E-01, 0.823E-01] d Energy = 0.5266899E-01 0.622E-04
d Force = 0.9645577E+01[ 0.955E+01, 0.974E+01] d Ewald = 0.9645919E+01-0.342E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.052669 1 .order -0.052731 -0.082326 -0.023136
(g-gl).g = 0.168E+00 g.g = 0.164E+00 gl.gl = 0.190E+00
g(Force) = 0.164E+00 g(Stress)= 0.000E+00 ortho =-0.110E-03
gamma = 0.88211
trial = 0.50084
opt step = 0.69661 (harmonic = 0.69661) maximal distance =0.03425121
next E = -115.704700 (d E = -0.05725)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3206004E-02 (-0.1231279E+00)
number of electron 57.0000081 magnetization
augmentation part 3.0779612 magnetization
free energy = -0.115703321933E+03 energy without entropy= -0.115646983630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1681978E-02 (-0.2379233E-02)
number of electron 57.0000081 magnetization
augmentation part 3.0770585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
1.0690
free energy = -0.115705003911E+03 energy without entropy= -0.115648665337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3432680E-03 (-0.8514844E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0771351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
1.0045 2.1738
free energy = -0.115704660643E+03 energy without entropy= -0.115648322036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.2147791E-04 (-0.6507003E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0769134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
2.1946 1.0279 1.0279
free energy = -0.115704639166E+03 energy without entropy= -0.115648300569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2768895E-05 (-0.1055545E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0769331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
2.5118 0.8029 1.2564 1.2564
free energy = -0.115704641934E+03 energy without entropy= -0.115648303322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1015916E-04 (-0.3706274E-05)
number of electron 57.0000081 magnetization
augmentation part 3.0770967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.3862 1.1173 1.1173 1.0143 1.0143
free energy = -0.115704652094E+03 energy without entropy= -0.115648313455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4095651E-05 (-0.5668776E-06)
number of electron 57.0000081 magnetization
augmentation part 3.0770967 magnetization
free energy = -0.115704656189E+03 energy without entropy= -0.115648317564E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6138 2 -79.7323 3 -79.6544 4 -80.2789 5 -79.8804
6 -58.8981 7 -58.9191 8 -58.9089 9 -59.1999 10 -41.1689
11 -41.4317 12 -41.1703 13 -41.2991 14 -41.1214 15 -41.1900
16 -41.3263 17 -41.2946 18 -41.3571 19 -41.5143 20 -41.3880
21 -41.4982 22 -39.1128
E-fermi : -2.6076 XC(G=0): -2.5480 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2480 2.00000
2 -24.4702 2.00000
3 -24.2919 2.00000
4 -24.1751 2.00000
5 -16.9251 2.00000
6 -16.1913 2.00000
7 -16.0819 2.00000
8 -15.9937 2.00000
9 -12.8213 2.00000
10 -11.4950 2.00000
11 -11.3916 2.00000
12 -11.2520 2.00000
13 -10.5124 2.00000
14 -10.3245 2.00000
15 -10.2085 2.00000
16 -10.1777 2.00000
17 -9.9930 2.00000
18 -9.8370 2.00000
19 -9.7364 2.00000
20 -9.4660 2.00000
21 -7.7523 2.00000
22 -7.5350 2.00000
23 -7.1131 2.00000
24 -6.6287 2.00000
25 -6.5450 2.00000
26 -6.0906 2.00000
27 -5.9074 2.00000
28 -5.6531 2.00000
29 -2.6017 0.94988
30 -0.2662 -0.00000
31 0.6738 -0.00000
32 0.8031 -0.00000
33 0.9862 -0.00000
34 1.0825 -0.00000
35 1.2117 -0.00000
36 1.3758 -0.00000
37 1.6005 -0.00000
38 1.8426 -0.00000
39 2.0620 -0.00000
40 2.1405 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2486 2.00000
2 -24.4706 2.00000
3 -24.2922 2.00000
4 -24.1754 2.00000
5 -16.9250 2.00000
6 -16.1918 2.00000
7 -16.0822 2.00000
8 -15.9940 2.00000
9 -12.8216 2.00000
10 -11.4946 2.00000
11 -11.3914 2.00000
12 -11.2521 2.00000
13 -10.5146 2.00000
14 -10.3255 2.00000
15 -10.2101 2.00000
16 -10.1777 2.00000
17 -9.9930 2.00000
18 -9.8381 2.00000
19 -9.7367 2.00000
20 -9.4669 2.00000
21 -7.7558 2.00000
22 -7.5329 2.00000
23 -7.1133 2.00000
24 -6.6295 2.00000
25 -6.5467 2.00000
26 -6.0916 2.00000
27 -5.9088 2.00000
28 -5.6535 2.00000
29 -2.6043 0.97210
30 0.0494 -0.00000
31 0.1018 -0.00000
32 0.6877 -0.00000
33 1.2223 -0.00000
34 1.2456 -0.00000
35 1.3725 -0.00000
36 1.4016 -0.00000
37 1.6380 -0.00000
38 1.6969 -0.00000
39 1.7745 -0.00000
40 2.0494 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2484 2.00000
2 -24.4707 2.00000
3 -24.2923 2.00000
4 -24.1756 2.00000
5 -16.9252 2.00000
6 -16.1916 2.00000
7 -16.0821 2.00000
8 -15.9939 2.00000
9 -12.8218 2.00000
10 -11.4962 2.00000
11 -11.3924 2.00000
12 -11.2524 2.00000
13 -10.5117 2.00000
14 -10.3254 2.00000
15 -10.2088 2.00000
16 -10.1786 2.00000
17 -9.9928 2.00000
18 -9.8390 2.00000
19 -9.7368 2.00000
20 -9.4650 2.00000
21 -7.7525 2.00000
22 -7.5361 2.00000
23 -7.1137 2.00000
24 -6.6297 2.00000
25 -6.5463 2.00000
26 -6.0924 2.00000
27 -5.9074 2.00000
28 -5.6534 2.00000
29 -2.6113 1.03083
30 -0.1350 -0.00000
31 0.3287 -0.00000
32 0.8028 -0.00000
33 1.0632 -0.00000
34 1.1886 -0.00000
35 1.2526 -0.00000
36 1.4320 -0.00000
37 1.5310 -0.00000
38 1.6772 -0.00000
39 1.7454 -0.00000
40 2.1928 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2485 2.00000
2 -24.4706 2.00000
3 -24.2922 2.00000
4 -24.1755 2.00000
5 -16.9253 2.00000
6 -16.1915 2.00000
7 -16.0820 2.00000
8 -15.9941 2.00000
9 -12.8215 2.00000
10 -11.4952 2.00000
11 -11.3920 2.00000
12 -11.2527 2.00000
13 -10.5135 2.00000
14 -10.3252 2.00000
15 -10.2074 2.00000
16 -10.1771 2.00000
17 -9.9944 2.00000
18 -9.8389 2.00000
19 -9.7380 2.00000
20 -9.4663 2.00000
21 -7.7531 2.00000
22 -7.5351 2.00000
23 -7.1134 2.00000
24 -6.6295 2.00000
25 -6.5454 2.00000
26 -6.0920 2.00000
27 -5.9087 2.00000
28 -5.6551 2.00000
29 -2.6029 0.95979
30 -0.0113 -0.00000
31 0.2422 -0.00000
32 0.7473 -0.00000
33 1.0105 -0.00000
34 1.2430 -0.00000
35 1.2695 -0.00000
36 1.4426 -0.00000
37 1.5175 -0.00000
38 1.6777 -0.00000
39 1.8137 -0.00000
40 2.0192 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2484 2.00000
2 -24.4706 2.00000
3 -24.2923 2.00000
4 -24.1755 2.00000
5 -16.9249 2.00000
6 -16.1921 2.00000
7 -16.0821 2.00000
8 -15.9939 2.00000
9 -12.8217 2.00000
10 -11.4952 2.00000
11 -11.3916 2.00000
12 -11.2519 2.00000
13 -10.5136 2.00000
14 -10.3261 2.00000
15 -10.2095 2.00000
16 -10.1780 2.00000
17 -9.9922 2.00000
18 -9.8395 2.00000
19 -9.7366 2.00000
20 -9.4652 2.00000
21 -7.7552 2.00000
22 -7.5332 2.00000
23 -7.1131 2.00000
24 -6.6294 2.00000
25 -6.5469 2.00000
26 -6.0923 2.00000
27 -5.9081 2.00000
28 -5.6524 2.00000
29 -2.6131 1.04634
30 0.1401 -0.00000
31 0.2481 -0.00000
32 0.5056 -0.00000
33 0.7145 -0.00000
34 1.2497 -0.00000
35 1.3202 -0.00000
36 1.6135 -0.00000
37 1.6976 -0.00000
38 1.7589 -0.00000
39 1.9415 -0.00000
40 2.0457 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2484 2.00000
2 -24.4706 2.00000
3 -24.2923 2.00000
4 -24.1754 2.00000
5 -16.9251 2.00000
6 -16.1917 2.00000
7 -16.0819 2.00000
8 -15.9940 2.00000
9 -12.8217 2.00000
10 -11.4962 2.00000
11 -11.3924 2.00000
12 -11.2522 2.00000
13 -10.5123 2.00000
14 -10.3255 2.00000
15 -10.2071 2.00000
16 -10.1776 2.00000
17 -9.9936 2.00000
18 -9.8405 2.00000
19 -9.7377 2.00000
20 -9.4646 2.00000
21 -7.7526 2.00000
22 -7.5355 2.00000
23 -7.1131 2.00000
24 -6.6295 2.00000
25 -6.5455 2.00000
26 -6.0927 2.00000
27 -5.9075 2.00000
28 -5.6541 2.00000
29 -2.6107 1.02645
30 0.1314 -0.00000
31 0.3627 -0.00000
32 0.5000 -0.00000
33 0.6960 -0.00000
34 1.0296 -0.00000
35 1.3547 -0.00000
36 1.5017 -0.00000
37 1.7171 -0.00000
38 1.7517 -0.00000
39 1.9029 -0.00000
40 2.1071 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2485 2.00000
2 -24.4706 2.00000
3 -24.2922 2.00000
4 -24.1755 2.00000
5 -16.9249 2.00000
6 -16.1919 2.00000
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10 -11.4945 2.00000
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12 -11.2521 2.00000
13 -10.5153 2.00000
14 -10.3257 2.00000
15 -10.2082 2.00000
16 -10.1764 2.00000
17 -9.9937 2.00000
18 -9.8393 2.00000
19 -9.7377 2.00000
20 -9.4665 2.00000
21 -7.7557 2.00000
22 -7.5322 2.00000
23 -7.1128 2.00000
24 -6.6293 2.00000
25 -6.5464 2.00000
26 -6.0917 2.00000
27 -5.9089 2.00000
28 -5.6545 2.00000
29 -2.6047 0.97517
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36 1.4593 -0.00000
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39 1.9348 -0.00000
40 2.1079 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2483 2.00000
2 -24.4702 2.00000
3 -24.2918 2.00000
4 -24.1751 2.00000
5 -16.9246 2.00000
6 -16.1920 2.00000
7 -16.0818 2.00000
8 -15.9940 2.00000
9 -12.8213 2.00000
10 -11.4948 2.00000
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12 -11.2515 2.00000
13 -10.5137 2.00000
14 -10.3258 2.00000
15 -10.2074 2.00000
16 -10.1764 2.00000
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18 -9.8405 2.00000
19 -9.7371 2.00000
20 -9.4644 2.00000
21 -7.7545 2.00000
22 -7.5323 2.00000
23 -7.1120 2.00000
24 -6.6284 2.00000
25 -6.5456 2.00000
26 -6.0918 2.00000
27 -5.9072 2.00000
28 -5.6525 2.00000
29 -2.6123 1.03943
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31 0.4777 -0.00000
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33 0.6328 -0.00000
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36 1.2374 -0.00000
37 1.3314 -0.00000
38 1.9377 -0.00000
39 2.1135 -0.00000
40 2.1603 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.612 27.370 -0.009 -0.002 -0.001 -0.016 -0.004 -0.002
27.370 38.202 -0.012 -0.003 -0.001 -0.023 -0.006 -0.002
-0.009 -0.012 4.348 0.000 0.001 8.112 0.000 0.001
-0.002 -0.003 0.000 4.346 -0.000 0.000 8.108 -0.000
-0.001 -0.001 0.001 -0.000 4.349 0.001 -0.000 8.113
-0.016 -0.023 8.112 0.000 0.001 15.143 0.001 0.003
-0.004 -0.006 0.000 8.108 -0.000 0.001 15.137 -0.000
-0.002 -0.002 0.001 -0.000 8.113 0.003 -0.000 15.145
total augmentation occupancy for first ion, spin component: 1
13.134 -6.995 -0.000 0.235 -0.112 -0.007 -0.096 0.035
-6.995 3.906 0.059 -0.120 0.066 -0.011 0.052 -0.018
-0.000 0.059 5.751 -0.138 0.045 -1.889 0.059 -0.040
0.235 -0.120 -0.138 5.857 0.219 0.059 -1.899 -0.081
-0.112 0.066 0.045 0.219 6.313 -0.040 -0.080 -2.093
-0.007 -0.011 -1.889 0.059 -0.040 0.644 -0.023 0.018
-0.096 0.052 0.059 -1.899 -0.080 -0.023 0.642 0.030
0.035 -0.018 -0.040 -0.081 -2.093 0.018 0.030 0.720
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 822.20502 774.50749 251.46957 -378.91499 143.70493 -13.49960
Hartree 1500.48801 1465.26516 1106.52606 -258.46942 100.24591 -13.59647
E(xc) -233.76194 -233.62941 -234.27776 -0.16828 0.17676 0.04118
Local -2938.27780 -2851.15203 -1997.76061 623.22220 -237.55985 27.84322
n-local -115.92597 -117.15882 -120.90538 -4.23960 1.53161 0.54008
augment 21.69511 21.47941 23.58757 1.24893 -0.59511 -0.12799
Kinetic 928.87813 925.43362 957.53523 17.96216 -7.51325 -0.86351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4519097 -3.0070356 -1.5778018 0.6409968 -0.0090135 0.3369095
in kB -3.9283942 -4.8178043 -2.5279183 1.0269905 -0.0144412 0.5397888
external PRESSURE = -3.7580389 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.960E+01 0.424E+02 0.419E+01 -.965E+01 -.391E+02 -.276E+01 0.420E+00 -.304E+01 -.184E+01 -.473E-03 -.181E-02 0.148E-02
-.182E+03 -.114E+03 0.111E+03 0.214E+03 0.111E+03 -.113E+03 -.315E+02 0.308E+01 0.179E+01 0.371E-02 -.141E-02 0.121E-03
-.818E+02 0.158E+03 -.215E+03 0.898E+02 -.191E+03 0.227E+03 -.775E+01 0.332E+02 -.113E+02 0.119E-02 -.292E-02 0.905E-03
0.448E+02 0.231E+03 0.796E+02 -.654E+02 -.254E+03 -.829E+02 0.208E+02 0.232E+02 0.344E+01 0.313E-03 -.218E-03 0.154E-02
0.205E+03 0.177E+03 0.896E+01 -.215E+03 -.209E+03 -.134E+02 0.979E+01 0.319E+02 0.435E+01 -.664E-02 -.477E-02 0.313E-02
0.380E+02 -.191E+03 0.114E+03 -.411E+02 0.197E+03 -.117E+03 0.317E+01 -.576E+01 0.268E+01 0.145E-02 0.231E-03 -.939E-03
-.603E+02 -.126E+03 -.177E+03 0.618E+02 0.131E+03 0.181E+03 -.154E+01 -.513E+01 -.408E+01 0.175E-02 -.567E-03 0.239E-02
-.185E+03 0.861E+02 0.733E+02 0.191E+03 -.873E+02 -.754E+02 -.750E+01 0.116E+01 0.217E+01 0.713E-02 -.155E-02 -.625E-03
0.196E+03 -.925E+02 -.285E+02 -.201E+03 0.972E+02 0.293E+02 0.529E+01 -.468E+01 -.429E+00 -.104E-01 -.232E-02 0.352E-02
-.212E+02 -.751E+02 -.981E+01 0.235E+02 0.800E+02 0.119E+02 -.214E+01 -.477E+01 -.221E+01 0.449E-03 0.660E-03 -.571E-05
0.609E+02 -.390E+02 0.102E+02 -.665E+02 0.390E+02 -.897E+01 0.557E+01 0.130E+00 -.138E+01 -.157E-02 0.115E-03 0.146E-03
0.324E+00 -.248E+02 0.784E+02 0.109E+00 0.250E+02 -.842E+02 -.268E+00 -.101E+00 0.567E+01 0.910E-04 0.234E-03 -.729E-03
0.335E+02 -.635E+02 -.260E+02 -.374E+02 0.673E+02 0.251E+02 0.383E+01 -.388E+01 0.970E+00 -.348E-03 0.719E-04 0.774E-03
-.678E+02 -.425E+02 -.140E+02 0.727E+02 0.448E+02 0.128E+02 -.491E+01 -.235E+01 0.134E+01 0.139E-02 0.131E-04 0.560E-03
-.489E+01 0.274E+01 -.783E+02 0.475E+01 -.411E+01 0.839E+02 0.250E+00 0.146E+01 -.553E+01 0.370E-03 -.140E-03 0.454E-03
-.493E+02 -.304E+02 0.515E+02 0.512E+02 0.353E+02 -.550E+02 -.184E+01 -.454E+01 0.327E+01 0.172E-02 -.464E-03 -.249E-03
-.254E+02 0.646E+02 0.440E+02 0.258E+02 -.701E+02 -.474E+02 -.769E-01 0.505E+01 0.317E+01 0.150E-02 -.271E-03 -.296E-03
-.630E+02 0.226E+02 -.407E+02 0.664E+02 -.230E+02 0.458E+02 -.335E+01 0.354E+00 -.476E+01 0.175E-02 -.312E-03 0.901E-04
0.155E+02 -.629E+02 -.426E+02 -.136E+02 0.670E+02 0.456E+02 -.206E+01 -.425E+01 -.285E+01 -.199E-02 -.257E-03 0.975E-03
0.694E+02 0.105E+02 -.350E+02 -.740E+02 -.125E+02 0.378E+02 0.464E+01 0.181E+01 -.282E+01 -.117E-02 -.259E-03 0.316E-03
0.489E+02 -.319E+02 0.559E+02 -.507E+02 0.339E+02 -.612E+02 0.152E+01 -.209E+01 0.512E+01 -.215E-02 -.496E-03 0.336E-03
0.264E+02 0.372E+02 0.394E+02 -.265E+02 -.373E+02 -.395E+02 0.822E-01 0.470E-01 0.241E-01 -.367E-03 -.357E-03 -.363E-03
-----------------------------------------------------------------------------------------------
0.765E+01 -.607E+02 0.322E+01 -.355E-14 0.156E-12 0.284E-13 -.764E+01 0.607E+02 -.323E+01 -.233E-02 -.168E-01 0.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24118 6.06953 4.99146 0.372008 0.266505 -0.411585
5.80431 7.41102 4.22506 0.059106 0.040046 0.039215
5.86784 6.03104 6.49373 0.243257 0.058129 0.384332
5.82345 4.69996 4.25184 0.196136 0.196024 0.094773
3.62548 5.99628 4.98020 -0.649654 -0.134024 -0.109225
5.08572 8.53517 3.71459 0.044507 -0.090939 -0.001050
6.06866 7.22701 7.25441 -0.030986 -0.000071 -0.112379
7.23600 4.57604 3.90335 -0.782427 -0.037480 0.141752
2.69420 7.06839 5.13295 0.238715 0.043872 0.344607
5.50567 9.45609 4.14300 0.120784 0.054479 -0.122792
4.02787 8.49363 3.98622 0.018265 0.133987 -0.098907
5.14460 8.55299 2.61838 0.165228 0.084733 -0.079954
5.29358 7.98437 7.04805 -0.066266 -0.008776 0.093103
7.03818 7.68419 6.99580 0.035723 -0.077954 0.162440
6.02454 6.95163 8.31571 0.106858 0.091025 0.051075
7.56922 5.41777 3.30102 0.023883 0.302273 -0.275929
7.26436 3.65728 3.32849 0.328047 -0.367161 -0.259108
7.85492 4.50983 4.79826 0.029091 -0.115998 0.317297
3.12687 7.91182 5.70313 -0.110539 -0.131249 0.114391
1.80554 6.71566 5.67178 -0.027201 -0.156159 -0.030977
2.40976 7.46724 4.15413 -0.278549 -0.120298 -0.189792
4.87174 3.88072 3.10429 -0.035986 -0.030966 -0.051286
-----------------------------------------------------------------------------------
total drift: 0.010913 -0.004341 0.006125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7046561893 eV
energy without entropy= -115.6483175641 energy(sigma->0) = -115.68587665
d Force = 0.4529158E-02[ 0.149E-04, 0.904E-02] d Energy = 0.4540084E-02-0.109E-04
d Force = 0.3720642E+01[ 0.371E+01, 0.373E+01] d Ewald = 0.3720663E+01-0.211E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4069742E-01 (-0.8956512E+00)
number of electron 57.0000072 magnetization
augmentation part 3.0734302 magnetization
free energy = -0.115745349518E+03 energy without entropy= -0.115689002517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1364177E-01 (-0.1762587E-01)
number of electron 57.0000072 magnetization
augmentation part 3.0768162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
1.0385
free energy = -0.115758991292E+03 energy without entropy= -0.115702642341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2179416E-02 (-0.7042523E-03)
number of electron 57.0000072 magnetization
augmentation part 3.0745138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
0.9601 1.9837
free energy = -0.115756811875E+03 energy without entropy= -0.115700463798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2711911E-03 (-0.3547631E-03)
number of electron 57.0000072 magnetization
augmentation part 3.0745152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
2.2765 1.0297 1.0297
free energy = -0.115756540684E+03 energy without entropy= -0.115700192355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2768870E-04 (-0.7319617E-04)
number of electron 57.0000072 magnetization
augmentation part 3.0747311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
2.4197 0.8491 1.0991 1.0991
free energy = -0.115756568373E+03 energy without entropy= -0.115700219650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3389565E-05 (-0.8015261E-05)
number of electron 57.0000072 magnetization
augmentation part 3.0747311 magnetization
free energy = -0.115756571763E+03 energy without entropy= -0.115700223069E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6405 2 -79.8011 3 -79.6097 4 -80.3475 5 -79.8272
6 -58.9525 7 -58.8967 8 -58.9401 9 -59.1780 10 -41.1137
11 -41.3981 12 -41.1331 13 -41.2727 14 -41.0894 15 -41.0995
16 -41.2633 17 -41.2429 18 -41.3041 19 -41.5105 20 -41.4195
21 -41.3475 22 -39.1557
E-fermi : -2.7018 XC(G=0): -2.5101 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2730 2.00000
2 -24.5222 2.00000
3 -24.2717 2.00000
4 -24.1647 2.00000
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8 -15.9477 2.00000
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10 -11.4916 2.00000
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12 -11.2370 2.00000
13 -10.5024 2.00000
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34 1.1040 -0.00000
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38 1.8652 -0.00000
39 2.0858 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2721 2.00000
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24 -6.5940 2.00000
25 -6.5311 2.00000
26 -6.1046 2.00000
27 -5.9290 2.00000
28 -5.6208 2.00000
29 -2.6985 0.97246
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32 0.6990 -0.00000
33 1.2232 -0.00000
34 1.2636 -0.00000
35 1.3940 -0.00000
36 1.4172 -0.00000
37 1.6806 -0.00000
38 1.7484 -0.00000
39 1.7849 -0.00000
40 2.0607 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2734 2.00000
2 -24.5226 2.00000
3 -24.2721 2.00000
4 -24.1652 2.00000
5 -16.8861 2.00000
6 -16.1800 2.00000
7 -16.0601 2.00000
8 -15.9479 2.00000
9 -12.8099 2.00000
10 -11.4923 2.00000
11 -11.4155 2.00000
12 -11.2374 2.00000
13 -10.5012 2.00000
14 -10.3022 2.00000
15 -10.1924 2.00000
16 -10.1430 2.00000
17 -9.9990 2.00000
18 -9.7963 2.00000
19 -9.6871 2.00000
20 -9.5030 2.00000
21 -7.7340 2.00000
22 -7.5068 2.00000
23 -7.0874 2.00000
24 -6.5941 2.00000
25 -6.5310 2.00000
26 -6.1053 2.00000
27 -5.9274 2.00000
28 -5.6209 2.00000
29 -2.7052 1.02895
30 -0.1161 -0.00000
31 0.3503 -0.00000
32 0.8174 -0.00000
33 1.0786 -0.00000
34 1.1961 -0.00000
35 1.2641 -0.00000
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37 1.5575 -0.00000
38 1.6875 -0.00000
39 1.7567 -0.00000
40 2.1957 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2735 2.00000
2 -24.5225 2.00000
3 -24.2721 2.00000
4 -24.1651 2.00000
5 -16.8862 2.00000
6 -16.1798 2.00000
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8 -15.9482 2.00000
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10 -11.4918 2.00000
11 -11.4146 2.00000
12 -11.2377 2.00000
13 -10.5034 2.00000
14 -10.3015 2.00000
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22 -7.5057 2.00000
23 -7.0869 2.00000
24 -6.5944 2.00000
25 -6.5294 2.00000
26 -6.1048 2.00000
27 -5.9292 2.00000
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35 1.2943 -0.00000
36 1.4716 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2734 2.00000
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3 -24.2720 2.00000
4 -24.1651 2.00000
5 -16.8858 2.00000
6 -16.1803 2.00000
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25 -6.5313 2.00000
26 -6.1053 2.00000
27 -5.9281 2.00000
28 -5.6200 2.00000
29 -2.7067 1.04200
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35 1.3429 -0.00000
36 1.6353 -0.00000
37 1.7071 -0.00000
38 1.8137 -0.00000
39 1.9470 -0.00000
40 2.0489 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2734 2.00000
2 -24.5226 2.00000
3 -24.2721 2.00000
4 -24.1650 2.00000
5 -16.8860 2.00000
6 -16.1800 2.00000
7 -16.0599 2.00000
8 -15.9481 2.00000
9 -12.8098 2.00000
10 -11.4924 2.00000
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18 -9.7977 2.00000
19 -9.6884 2.00000
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21 -7.7341 2.00000
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24 -6.5947 2.00000
25 -6.5292 2.00000
26 -6.1055 2.00000
27 -5.9279 2.00000
28 -5.6215 2.00000
29 -2.7049 1.02646
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39 1.9397 -0.00000
40 2.1354 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2735 2.00000
2 -24.5225 2.00000
3 -24.2720 2.00000
4 -24.1651 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2733 2.00000
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3 -24.2716 2.00000
4 -24.1647 2.00000
5 -16.8855 2.00000
6 -16.1801 2.00000
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24 -6.5936 2.00000
25 -6.5292 2.00000
26 -6.1048 2.00000
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38 1.9689 -0.00000
39 2.1198 -0.00000
40 2.1914 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.614 27.373 -0.008 -0.003 -0.000 -0.015 -0.006 -0.000
27.373 38.205 -0.011 -0.004 -0.000 -0.021 -0.008 -0.001
-0.008 -0.011 4.349 0.000 0.001 8.113 0.001 0.001
-0.003 -0.004 0.000 4.346 -0.000 0.001 8.108 -0.001
-0.000 -0.000 0.001 -0.000 4.348 0.001 -0.001 8.112
-0.015 -0.021 8.113 0.001 0.001 15.145 0.001 0.002
-0.006 -0.008 0.001 8.108 -0.001 0.001 15.135 -0.001
-0.000 -0.001 0.001 -0.001 8.112 0.002 -0.001 15.143
total augmentation occupancy for first ion, spin component: 1
13.021 -6.928 -0.137 -0.004 0.076 0.047 -0.003 -0.038
-6.928 3.867 0.137 0.023 -0.048 -0.042 -0.002 0.025
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-0.004 0.023 -0.087 5.729 0.124 0.039 -1.850 -0.045
0.076 -0.048 0.017 0.124 6.127 -0.030 -0.044 -2.022
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-0.003 -0.002 0.039 -1.850 -0.044 -0.015 0.624 0.016
-0.038 0.025 -0.030 -0.045 -2.022 0.014 0.016 0.693
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 814.25683 775.49312 246.86452 -376.53506 148.04379 -19.59235
Hartree 1494.81329 1461.04792 1105.24868 -255.17623 102.40695 -15.27779
E(xc) -233.58639 -233.47432 -234.10696 -0.17597 0.17706 0.04605
Local -2924.66590 -2847.39007 -1992.83795 617.25665 -243.80643 34.77731
n-local -116.11393 -116.55890 -120.84244 -4.31820 1.59245 0.30410
augment 21.73852 21.45125 23.61117 1.26257 -0.59834 -0.09185
Kinetic 928.15645 923.86370 956.87482 18.14372 -7.43308 -0.36513
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1536020 -3.3197803 -2.9406311 0.4574762 0.3823933 -0.1996549
in kB -5.0526296 -5.3188768 -4.7114125 0.7329580 0.6126619 -0.3198825
external PRESSURE = -5.0276396 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.377E+02 0.199E+01 -.124E+02 -.348E+02 -.849E+00 -.258E+00 -.235E+01 -.920E+00 0.959E-02 -.121E-01 -.139E-01
-.179E+03 -.114E+03 0.109E+03 0.211E+03 0.112E+03 -.110E+03 -.314E+02 0.303E+01 0.125E+01 0.285E-01 -.282E-03 -.211E-01
-.811E+02 0.157E+03 -.213E+03 0.889E+02 -.191E+03 0.224E+03 -.773E+01 0.334E+02 -.110E+02 0.282E-01 -.130E-01 0.569E-02
0.460E+02 0.232E+03 0.797E+02 -.671E+02 -.256E+03 -.830E+02 0.214E+02 0.233E+02 0.323E+01 0.201E-02 0.171E-01 -.507E-03
0.202E+03 0.175E+03 0.114E+02 -.212E+03 -.207E+03 -.164E+02 0.961E+01 0.321E+02 0.492E+01 -.271E-01 -.378E-01 -.259E-01
0.376E+02 -.190E+03 0.114E+03 -.408E+02 0.196E+03 -.116E+03 0.313E+01 -.568E+01 0.272E+01 0.191E-01 0.141E-01 -.183E-01
-.591E+02 -.126E+03 -.177E+03 0.606E+02 0.131E+03 0.181E+03 -.148E+01 -.511E+01 -.389E+01 0.516E-02 -.233E-02 -.210E-02
-.186E+03 0.889E+02 0.748E+02 0.193E+03 -.902E+02 -.770E+02 -.741E+01 0.128E+01 0.217E+01 -.810E-02 -.220E-02 -.359E-02
0.194E+03 -.925E+02 -.296E+02 -.199E+03 0.972E+02 0.302E+02 0.529E+01 -.453E+01 -.815E+00 -.130E-01 -.173E-01 0.820E-02
-.213E+02 -.744E+02 -.924E+01 0.234E+02 0.789E+02 0.112E+02 -.210E+01 -.471E+01 -.210E+01 0.237E-02 0.293E-02 -.335E-02
0.611E+02 -.390E+02 0.103E+02 -.665E+02 0.390E+02 -.912E+01 0.553E+01 0.189E-01 -.130E+01 0.440E-03 0.329E-02 -.294E-02
-.318E+00 -.248E+02 0.777E+02 0.776E+00 0.250E+02 -.832E+02 -.310E+00 -.152E+00 0.558E+01 0.268E-02 0.215E-02 -.124E-02
0.337E+02 -.632E+02 -.259E+02 -.376E+02 0.671E+02 0.250E+02 0.384E+01 -.387E+01 0.943E+00 0.744E-03 0.137E-02 0.921E-04
-.675E+02 -.426E+02 -.142E+02 0.724E+02 0.449E+02 0.131E+02 -.490E+01 -.236E+01 0.129E+01 0.988E-03 0.372E-03 -.102E-02
-.489E+01 0.255E+01 -.777E+02 0.475E+01 -.384E+01 0.830E+02 0.231E+00 0.141E+01 -.542E+01 0.560E-03 -.312E-03 0.168E-02
-.497E+02 -.301E+02 0.513E+02 0.515E+02 0.347E+02 -.547E+02 -.187E+01 -.446E+01 0.318E+01 -.187E-02 0.133E-03 -.742E-03
-.258E+02 0.642E+02 0.438E+02 0.262E+02 -.693E+02 -.470E+02 -.189E+00 0.495E+01 0.313E+01 -.153E-02 -.141E-02 -.869E-03
-.633E+02 0.226E+02 -.402E+02 0.666E+02 -.230E+02 0.451E+02 -.337E+01 0.324E+00 -.466E+01 -.138E-02 -.976E-03 -.140E-02
0.154E+02 -.627E+02 -.424E+02 -.134E+02 0.668E+02 0.454E+02 -.203E+01 -.428E+01 -.285E+01 -.155E-02 0.182E-03 0.143E-02
0.692E+02 0.118E+02 -.352E+02 -.740E+02 -.139E+02 0.382E+02 0.468E+01 0.196E+01 -.285E+01 0.382E-03 -.126E-02 -.685E-03
0.485E+02 -.317E+02 0.548E+02 -.502E+02 0.335E+02 -.596E+02 0.152E+01 -.201E+01 0.492E+01 -.212E-02 -.995E-03 -.210E-02
0.259E+02 0.369E+02 0.390E+02 -.261E+02 -.369E+02 -.391E+02 0.750E-01 0.387E-01 0.132E-01 0.140E-02 -.130E-02 -.827E-03
-----------------------------------------------------------------------------------------------
0.775E+01 -.623E+02 0.261E+01 0.355E-13 0.924E-13 0.114E-12 -.778E+01 0.623E+02 -.252E+01 0.456E-01 -.497E-01 -.835E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24694 6.07230 4.98181 -0.079476 0.474164 0.201420
5.80810 7.41563 4.22561 0.036271 0.139680 -0.028182
5.87672 6.03016 6.49781 0.083054 0.117890 0.043622
5.82028 4.71124 4.25783 0.193497 -0.162773 -0.090767
3.61834 5.98574 4.97283 -0.253670 -0.010751 -0.074949
5.10286 8.54142 3.70400 0.004500 0.182154 -0.086280
6.07156 7.22790 7.25670 -0.016807 -0.040813 0.120922
7.21872 4.57395 3.90706 -0.318328 -0.016325 0.000299
2.68174 7.05436 5.14699 0.326088 0.135021 -0.217759
5.52755 9.47237 4.12556 0.052219 -0.171486 -0.146725
4.03769 8.51865 3.96555 0.099849 0.063892 -0.088751
5.17151 8.56567 2.60243 0.149698 0.003387 0.101266
5.29392 7.98428 7.05451 -0.058487 -0.022662 0.071887
7.04187 7.68908 7.00539 0.014907 -0.082089 0.135726
6.02933 6.95428 8.32613 0.099248 0.122095 -0.164280
7.56246 5.42043 3.30571 -0.041069 0.140851 -0.202565
7.26333 3.65137 3.32674 0.226443 -0.175400 -0.129544
7.84881 4.51117 4.80001 -0.066666 -0.129572 0.231210
3.10853 7.90013 5.71605 -0.069441 -0.131125 0.128133
1.80514 6.68293 5.68122 -0.174130 -0.165218 0.072208
2.38246 7.45914 4.15970 -0.155237 -0.234840 0.180402
4.86585 3.87545 3.09624 -0.052464 -0.036080 -0.057292
-----------------------------------------------------------------------------------
total drift: 0.014406 -0.020784 0.008788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7565717626 eV
energy without entropy= -115.7002230691 energy(sigma->0) = -115.73778886
d Force = 0.5182093E-01[ 0.272E-01, 0.765E-01] d Energy = 0.5191557E-01-0.946E-04
d Force = 0.1156807E+02[ 0.115E+02, 0.116E+02] d Ewald = 0.1156759E+02 0.475E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.051916 1 .order -0.051821 -0.076460 -0.027182
(g-gl).g = 0.140E+00 g.g = 0.142E+00 gl.gl = 0.164E+00
g(Force) = 0.142E+00 g(Stress)= 0.000E+00 ortho = 0.761E-04
gamma = 0.85119
trial = 0.54000
opt step = 0.83785 (harmonic = 0.83785) maximal distance =0.04174419
next E = -115.763974 (d E = -0.05932)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4216533E-02 (-0.2722119E+00)
number of electron 57.0000053 magnetization
augmentation part 3.0728097 magnetization
free energy = -0.115760784906E+03 energy without entropy= -0.115704432181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4106601E-02 (-0.5342402E-02)
number of electron 57.0000053 magnetization
augmentation part 3.0744801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0508
1.0508
free energy = -0.115764891507E+03 energy without entropy= -0.115708537857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6511516E-03 (-0.2103838E-03)
number of electron 57.0000053 magnetization
augmentation part 3.0733132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
0.9584 2.0057
free energy = -0.115764240355E+03 energy without entropy= -0.115707887052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7579077E-04 (-0.1080611E-03)
number of electron 57.0000053 magnetization
augmentation part 3.0733130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4492
2.2772 1.0352 1.0352
free energy = -0.115764164565E+03 energy without entropy= -0.115707811110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1353887E-04 (-0.2245794E-04)
number of electron 57.0000053 magnetization
augmentation part 3.0734487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
2.4219 0.8460 1.0968 1.0968
free energy = -0.115764178103E+03 energy without entropy= -0.115707824429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8264557E-05 (-0.2402539E-05)
number of electron 57.0000053 magnetization
augmentation part 3.0734487 magnetization
free energy = -0.115764186368E+03 energy without entropy= -0.115707832705E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6549 2 -79.8390 3 -79.5853 4 -80.3915 5 -79.7967
6 -58.9826 7 -58.8823 8 -58.9601 9 -59.1652 10 -41.0885
11 -41.3792 12 -41.1180 13 -41.2548 14 -41.0688 15 -41.0473
16 -41.2325 17 -41.2188 18 -41.2779 19 -41.5053 20 -41.4359
21 -41.2634 22 -39.1849
E-fermi : -2.7582 XC(G=0): -2.4982 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3048 2.00000
2 -24.5569 2.00000
3 -24.2558 2.00000
4 -24.1430 2.00000
5 -16.8684 2.00000
6 -16.1797 2.00000
7 -16.0458 2.00000
8 -15.9172 2.00000
9 -12.8065 2.00000
10 -11.5042 2.00000
11 -11.4196 2.00000
12 -11.2272 2.00000
13 -10.4992 2.00000
14 -10.3013 2.00000
15 -10.1741 2.00000
16 -10.1245 2.00000
17 -9.9944 2.00000
18 -9.7692 2.00000
19 -9.6575 2.00000
20 -9.5227 2.00000
21 -7.7262 2.00000
22 -7.4912 2.00000
23 -7.0743 2.00000
24 -6.5787 2.00000
25 -6.5176 2.00000
26 -6.1073 2.00000
27 -5.9403 2.00000
28 -5.5990 2.00000
29 -2.7528 0.95414
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32 0.8122 -0.00000
33 0.9918 -0.00000
34 1.1056 -0.00000
35 1.2218 -0.00000
36 1.4007 -0.00000
37 1.6643 -0.00000
38 1.8727 -0.00000
39 2.0930 -0.00000
40 2.1566 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3054 2.00000
2 -24.5572 2.00000
3 -24.2562 2.00000
4 -24.1433 2.00000
5 -16.8682 2.00000
6 -16.1800 2.00000
7 -16.0465 2.00000
8 -15.9174 2.00000
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10 -11.5029 2.00000
11 -11.4202 2.00000
12 -11.2275 2.00000
13 -10.5015 2.00000
14 -10.3020 2.00000
15 -10.1755 2.00000
16 -10.1243 2.00000
17 -9.9945 2.00000
18 -9.7705 2.00000
19 -9.6578 2.00000
20 -9.5235 2.00000
21 -7.7296 2.00000
22 -7.4892 2.00000
23 -7.0744 2.00000
24 -6.5798 2.00000
25 -6.5187 2.00000
26 -6.1086 2.00000
27 -5.9418 2.00000
28 -5.5995 2.00000
29 -2.7550 0.97277
30 0.0635 -0.00000
31 0.1299 -0.00000
32 0.7012 -0.00000
33 1.2208 -0.00000
34 1.2653 -0.00000
35 1.3956 -0.00000
36 1.4241 -0.00000
37 1.6862 -0.00000
38 1.7710 -0.00000
39 1.7812 -0.00000
40 2.0612 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3052 2.00000
2 -24.5572 2.00000
3 -24.2563 2.00000
4 -24.1434 2.00000
5 -16.8684 2.00000
6 -16.1801 2.00000
7 -16.0459 2.00000
8 -15.9174 2.00000
9 -12.8070 2.00000
10 -11.5046 2.00000
11 -11.4213 2.00000
12 -11.2276 2.00000
13 -10.4977 2.00000
14 -10.3027 2.00000
15 -10.1750 2.00000
16 -10.1246 2.00000
17 -9.9951 2.00000
18 -9.7707 2.00000
19 -9.6578 2.00000
20 -9.5218 2.00000
21 -7.7261 2.00000
22 -7.4926 2.00000
23 -7.0748 2.00000
24 -6.5797 2.00000
25 -6.5189 2.00000
26 -6.1092 2.00000
27 -5.9402 2.00000
28 -5.5996 2.00000
29 -2.7615 1.02791
30 -0.1137 -0.00000
31 0.3529 -0.00000
32 0.8212 -0.00000
33 1.0806 -0.00000
34 1.1932 -0.00000
35 1.2679 -0.00000
36 1.4639 -0.00000
37 1.5646 -0.00000
38 1.6907 -0.00000
39 1.7507 -0.00000
40 2.1954 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3053 2.00000
2 -24.5572 2.00000
3 -24.2562 2.00000
4 -24.1434 2.00000
5 -16.8685 2.00000
6 -16.1799 2.00000
7 -16.0459 2.00000
8 -15.9176 2.00000
9 -12.8066 2.00000
10 -11.5044 2.00000
11 -11.4201 2.00000
12 -11.2279 2.00000
13 -10.5002 2.00000
14 -10.3017 2.00000
15 -10.1740 2.00000
16 -10.1231 2.00000
17 -9.9953 2.00000
18 -9.7710 2.00000
19 -9.6597 2.00000
20 -9.5231 2.00000
21 -7.7270 2.00000
22 -7.4913 2.00000
23 -7.0743 2.00000
24 -6.5805 2.00000
25 -6.5167 2.00000
26 -6.1086 2.00000
27 -5.9423 2.00000
28 -5.6008 2.00000
29 -2.7542 0.96590
30 0.0132 -0.00000
31 0.2679 -0.00000
32 0.7625 -0.00000
33 1.0039 -0.00000
34 1.2335 -0.00000
35 1.3004 -0.00000
36 1.4800 -0.00000
37 1.5420 -0.00000
38 1.7276 -0.00000
39 1.8531 -0.00000
40 2.0601 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3052 2.00000
2 -24.5574 2.00000
3 -24.2561 2.00000
4 -24.1434 2.00000
5 -16.8681 2.00000
6 -16.1803 2.00000
7 -16.0463 2.00000
8 -15.9173 2.00000
9 -12.8068 2.00000
10 -11.5029 2.00000
11 -11.4213 2.00000
12 -11.2273 2.00000
13 -10.4997 2.00000
14 -10.3027 2.00000
15 -10.1759 2.00000
16 -10.1239 2.00000
17 -9.9946 2.00000
18 -9.7714 2.00000
19 -9.6577 2.00000
20 -9.5218 2.00000
21 -7.7287 2.00000
22 -7.4898 2.00000
23 -7.0740 2.00000
24 -6.5798 2.00000
25 -6.5189 2.00000
26 -6.1093 2.00000
27 -5.9410 2.00000
28 -5.5988 2.00000
29 -2.7629 1.03983
30 0.1368 -0.00000
31 0.2818 -0.00000
32 0.5529 -0.00000
33 0.7245 -0.00000
34 1.2452 -0.00000
35 1.3505 -0.00000
36 1.6399 -0.00000
37 1.7089 -0.00000
38 1.8243 -0.00000
39 1.9475 -0.00000
40 2.0487 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3052 2.00000
2 -24.5573 2.00000
3 -24.2562 2.00000
4 -24.1433 2.00000
5 -16.8683 2.00000
6 -16.1802 2.00000
7 -16.0458 2.00000
8 -15.9175 2.00000
9 -12.8069 2.00000
10 -11.5047 2.00000
11 -11.4213 2.00000
12 -11.2275 2.00000
13 -10.4982 2.00000
14 -10.3025 2.00000
15 -10.1744 2.00000
16 -10.1228 2.00000
17 -9.9955 2.00000
18 -9.7722 2.00000
19 -9.6594 2.00000
20 -9.5214 2.00000
21 -7.7262 2.00000
22 -7.4920 2.00000
23 -7.0739 2.00000
24 -6.5809 2.00000
25 -6.5165 2.00000
26 -6.1093 2.00000
27 -5.9410 2.00000
28 -5.6001 2.00000
29 -2.7613 1.02634
30 0.1523 -0.00000
31 0.3735 -0.00000
32 0.5289 -0.00000
33 0.7250 -0.00000
34 1.0441 -0.00000
35 1.3652 -0.00000
36 1.5162 -0.00000
37 1.7190 -0.00000
38 1.8017 -0.00000
39 1.9517 -0.00000
40 2.1466 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3053 2.00000
2 -24.5572 2.00000
3 -24.2562 2.00000
4 -24.1433 2.00000
5 -16.8681 2.00000
6 -16.1801 2.00000
7 -16.0463 2.00000
8 -15.9175 2.00000
9 -12.8065 2.00000
10 -11.5028 2.00000
11 -11.4202 2.00000
12 -11.2275 2.00000
13 -10.5021 2.00000
14 -10.3019 2.00000
15 -10.1747 2.00000
16 -10.1224 2.00000
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18 -9.7718 2.00000
19 -9.6594 2.00000
20 -9.5231 2.00000
21 -7.7295 2.00000
22 -7.4885 2.00000
23 -7.0736 2.00000
24 -6.5808 2.00000
25 -6.5171 2.00000
26 -6.1085 2.00000
27 -5.9425 2.00000
28 -5.6004 2.00000
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39 1.9659 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3051 2.00000
2 -24.5568 2.00000
3 -24.2557 2.00000
4 -24.1429 2.00000
5 -16.8678 2.00000
6 -16.1802 2.00000
7 -16.0460 2.00000
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10 -11.5026 2.00000
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12 -11.2270 2.00000
13 -10.4997 2.00000
14 -10.3022 2.00000
15 -10.1747 2.00000
16 -10.1216 2.00000
17 -9.9948 2.00000
18 -9.7724 2.00000
19 -9.6588 2.00000
20 -9.5209 2.00000
21 -7.7281 2.00000
22 -7.4889 2.00000
23 -7.0727 2.00000
24 -6.5800 2.00000
25 -6.5163 2.00000
26 -6.1086 2.00000
27 -5.9408 2.00000
28 -5.5987 2.00000
29 -2.7624 1.03560
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35 0.9939 -0.00000
36 1.2409 -0.00000
37 1.4067 -0.00000
38 1.9784 -0.00000
39 2.1201 -0.00000
40 2.2075 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.615 27.374 -0.008 -0.004 0.000 -0.015 -0.007 0.000
27.374 38.207 -0.011 -0.005 0.000 -0.021 -0.010 0.000
-0.008 -0.011 4.349 0.001 0.001 8.113 0.001 0.001
-0.004 -0.005 0.001 4.346 -0.001 0.001 8.107 -0.001
0.000 0.000 0.001 -0.001 4.348 0.001 -0.001 8.112
-0.015 -0.021 8.113 0.001 0.001 15.146 0.002 0.002
-0.007 -0.010 0.001 8.107 -0.001 0.002 15.135 -0.002
0.000 0.000 0.001 -0.001 8.112 0.002 -0.002 15.142
total augmentation occupancy for first ion, spin component: 1
12.972 -6.899 -0.215 -0.130 0.177 0.079 0.046 -0.078
-6.899 3.850 0.182 0.098 -0.109 -0.059 -0.031 0.048
-0.215 0.182 6.038 -0.057 -0.001 -1.999 0.028 -0.023
-0.130 0.098 -0.057 5.662 0.075 0.028 -1.825 -0.026
0.177 -0.109 -0.001 0.075 6.030 -0.023 -0.026 -1.985
0.079 -0.059 -1.999 0.028 -0.023 0.686 -0.011 0.012
0.046 -0.031 0.028 -1.825 -0.026 -0.011 0.614 0.009
-0.078 0.048 -0.023 -0.026 -1.985 0.012 0.009 0.679
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 809.80352 776.05841 244.41862 -375.17912 150.38052 -22.91625
Hartree 1491.65981 1458.72065 1104.58113 -253.33235 103.57200 -16.20624
E(xc) -233.48950 -233.38858 -234.01234 -0.17974 0.17681 0.04829
Local -2917.08004 -2845.32228 -1990.22894 613.89951 -247.17312 38.57705
n-local -116.20533 -116.20641 -120.79280 -4.35978 1.62839 0.17511
augment 21.76285 21.43504 23.62316 1.26964 -0.60075 -0.07223
Kinetic 927.79677 922.98752 956.51309 18.23864 -7.39006 -0.09589
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5043912 -3.4681180 -3.6505555 0.3568052 0.5937995 -0.4901627
in kB -5.6146561 -5.5565400 -5.8488373 0.5716652 0.9513721 -0.7853275
external PRESSURE = -5.6733445 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.142E+02 0.350E+02 0.788E+00 -.139E+02 -.325E+02 0.182E+00 -.638E+00 -.195E+01 -.416E+00 0.615E-02 -.748E-02 -.104E-01
-.178E+03 -.115E+03 0.107E+03 0.209E+03 0.112E+03 -.108E+03 -.313E+02 0.300E+01 0.939E+00 0.170E-01 -.327E-03 -.147E-01
-.808E+02 0.157E+03 -.212E+03 0.885E+02 -.190E+03 0.223E+03 -.771E+01 0.336E+02 -.109E+02 0.158E-01 -.815E-02 0.167E-03
0.466E+02 0.233E+03 0.797E+02 -.681E+02 -.256E+03 -.830E+02 0.217E+02 0.233E+02 0.310E+01 0.120E-02 0.826E-02 -.323E-02
0.200E+03 0.174E+03 0.127E+02 -.210E+03 -.206E+03 -.180E+02 0.951E+01 0.322E+02 0.522E+01 -.119E-01 -.233E-01 -.179E-01
0.374E+02 -.189E+03 0.113E+03 -.406E+02 0.195E+03 -.116E+03 0.311E+01 -.563E+01 0.273E+01 0.117E-01 0.939E-02 -.118E-01
-.585E+02 -.126E+03 -.176E+03 0.600E+02 0.131E+03 0.180E+03 -.144E+01 -.509E+01 -.379E+01 0.265E-02 -.105E-02 -.190E-02
-.186E+03 0.905E+02 0.757E+02 0.194E+03 -.918E+02 -.779E+02 -.736E+01 0.134E+01 0.217E+01 -.505E-02 -.273E-02 -.399E-02
0.193E+03 -.925E+02 -.302E+02 -.198E+03 0.972E+02 0.307E+02 0.528E+01 -.445E+01 -.102E+01 -.549E-02 -.100E-01 0.259E-02
-.213E+02 -.740E+02 -.893E+01 0.234E+02 0.783E+02 0.108E+02 -.207E+01 -.467E+01 -.204E+01 0.145E-02 0.213E-02 -.236E-02
0.611E+02 -.389E+02 0.104E+02 -.665E+02 0.390E+02 -.922E+01 0.550E+01 -.402E-01 -.125E+01 0.604E-03 0.228E-02 -.209E-02
-.665E+00 -.248E+02 0.773E+02 0.114E+01 0.249E+02 -.826E+02 -.332E+00 -.178E+00 0.553E+01 0.172E-02 0.159E-02 -.761E-03
0.339E+02 -.631E+02 -.258E+02 -.378E+02 0.669E+02 0.250E+02 0.384E+01 -.386E+01 0.927E+00 0.527E-03 0.958E-03 -.199E-03
-.673E+02 -.426E+02 -.143E+02 0.722E+02 0.449E+02 0.132E+02 -.490E+01 -.237E+01 0.127E+01 0.323E-03 0.336E-03 -.852E-03
-.488E+01 0.245E+01 -.774E+02 0.476E+01 -.370E+01 0.825E+02 0.221E+00 0.138E+01 -.536E+01 0.257E-03 -.190E-03 0.121E-02
-.499E+02 -.299E+02 0.512E+02 0.517E+02 0.343E+02 -.544E+02 -.188E+01 -.441E+01 0.313E+01 -.136E-02 -.196E-03 -.668E-03
-.260E+02 0.639E+02 0.436E+02 0.264E+02 -.689E+02 -.468E+02 -.248E+00 0.489E+01 0.310E+01 -.115E-02 -.115E-02 -.786E-03
-.634E+02 0.226E+02 -.400E+02 0.667E+02 -.230E+02 0.448E+02 -.337E+01 0.308E+00 -.461E+01 -.106E-02 -.904E-03 -.139E-02
0.153E+02 -.625E+02 -.423E+02 -.133E+02 0.667E+02 0.452E+02 -.202E+01 -.430E+01 -.285E+01 -.396E-03 0.415E-03 0.413E-03
0.690E+02 0.125E+02 -.354E+02 -.740E+02 -.147E+02 0.384E+02 0.469E+01 0.205E+01 -.286E+01 0.241E-03 -.954E-03 -.695E-03
0.483E+02 -.316E+02 0.543E+02 -.499E+02 0.333E+02 -.587E+02 0.151E+01 -.197E+01 0.481E+01 -.873E-03 -.388E-03 -.177E-02
0.257E+02 0.367E+02 0.388E+02 -.258E+02 -.367E+02 -.388E+02 0.715E-01 0.343E-01 0.769E-02 0.981E-03 -.122E-02 -.769E-03
-----------------------------------------------------------------------------------------------
0.784E+01 -.632E+02 0.226E+01 0.103E-12 -.924E-13 0.711E-13 -.786E+01 0.632E+02 -.217E+01 0.333E-01 -.327E-01 -.720E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.25012 6.07383 4.97649 -0.336680 0.601726 0.543166
5.81019 7.41817 4.22592 0.028848 0.197935 -0.068493
5.88162 6.02968 6.50006 -0.000138 0.152221 -0.133892
5.81853 4.71746 4.26114 0.189381 -0.375653 -0.198912
3.61440 5.97993 4.96876 -0.048723 0.063180 -0.058299
5.11232 8.54486 3.69815 -0.019119 0.333529 -0.134975
6.07316 7.22839 7.25796 -0.007994 -0.061876 0.245811
7.20919 4.57280 3.90911 -0.052353 -0.007074 -0.075709
2.67487 7.04662 5.15473 0.371042 0.181116 -0.513686
5.53962 9.48134 4.11594 0.016564 -0.293932 -0.157293
4.04310 8.53246 3.95414 0.151468 0.026175 -0.085151
5.18635 8.57266 2.59362 0.140601 -0.042198 0.199480
5.29411 7.98424 7.05807 -0.053912 -0.031035 0.060119
7.04390 7.69178 7.01067 0.003374 -0.085375 0.121072
6.03197 6.95574 8.33188 0.095115 0.137524 -0.279351
7.55873 5.42190 3.30829 -0.076754 0.054031 -0.164613
7.26277 3.64810 3.32578 0.168173 -0.072335 -0.059070
7.84544 4.51190 4.80097 -0.119976 -0.137784 0.184915
3.09841 7.89369 5.72318 -0.047859 -0.132631 0.136533
1.80492 6.66488 5.68643 -0.250180 -0.172687 0.126444
2.36740 7.45468 4.16276 -0.090006 -0.295682 0.372148
4.86260 3.87254 3.09180 -0.060870 -0.039175 -0.060245
-----------------------------------------------------------------------------------
total drift: 0.010483 -0.018746 0.013287
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.7641863680 eV
energy without entropy= -115.7078327050 energy(sigma->0) = -115.74540181
d Force = 0.7597004E-02[ 0.201E-03, 0.150E-01] d Energy = 0.7614605E-02-0.176E-04
d Force = 0.6333985E+01[ 0.632E+01, 0.635E+01] d Ewald = 0.6333911E+01 0.741E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2949115E-01 (-0.8797944E+00)
number of electron 57.0000014 magnetization
augmentation part 3.0695784 magnetization
free energy = -0.115793669257E+03 energy without entropy= -0.115737313388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1016256E-01 (-0.1510377E-01)
number of electron 57.0000015 magnetization
augmentation part 3.0715836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
free energy = -0.115803831820E+03 energy without entropy= -0.115747476637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1891805E-02 (-0.5164265E-03)
number of electron 57.0000015 magnetization
augmentation part 3.0710292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
0.9925 2.3522
free energy = -0.115801940015E+03 energy without entropy= -0.115745585386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2435765E-03 (-0.3788481E-03)
number of electron 57.0000015 magnetization
augmentation part 3.0705932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
2.3677 0.9434 0.9434
free energy = -0.115801696439E+03 energy without entropy= -0.115745342182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1609548E-04 (-0.5224914E-04)
number of electron 57.0000015 magnetization
augmentation part 3.0708356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
2.4624 0.7790 1.2113 1.2113
free energy = -0.115801680343E+03 energy without entropy= -0.115745326167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1465665E-04 (-0.2464143E-04)
number of electron 57.0000015 magnetization
augmentation part 3.0708418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
2.4345 1.3871 1.1675 0.8375 0.8375
free energy = -0.115801695000E+03 energy without entropy= -0.115745340933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1321080E-04 (-0.3645263E-05)
number of electron 57.0000015 magnetization
augmentation part 3.0707958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5259 2.0021 0.9959 0.9959 1.0425 0.7508
free energy = -0.115801708211E+03 energy without entropy= -0.115745354192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3832190E-04 (-0.3276838E-05)
number of electron 57.0000015 magnetization
augmentation part 3.0708302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
2.6809 1.9551 1.2484 0.9348 0.9348 1.0181 0.8546
free energy = -0.115801746532E+03 energy without entropy= -0.115745392598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3959127E-04 (-0.8664824E-06)
number of electron 57.0000015 magnetization
augmentation part 3.0708023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.8117 2.3554 1.7037 0.9965 0.9965 1.1251 0.8506 0.8506
free energy = -0.115801786124E+03 energy without entropy= -0.115745432279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5408263E-04 (-0.1146799E-05)
number of electron 57.0000015 magnetization
augmentation part 3.0707665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
3.6053 2.4816 1.6204 1.6204 0.9811 0.9811 0.8069 0.9878 0.9473
free energy = -0.115801840206E+03 energy without entropy= -0.115745486472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2958027E-04 (-0.8949941E-06)
number of electron 57.0000015 magnetization
augmentation part 3.0707784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
4.6990 2.5213 1.7548 1.7548 1.0070 1.0070 0.9663 0.9663 0.8984 0.7720
free energy = -0.115801869787E+03 energy without entropy= -0.115745516089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1173207E-04 (-0.1736496E-06)
number of electron 57.0000015 magnetization
augmentation part 3.0707854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6886
5.3911 2.5823 1.7626 1.7626 1.0152 1.0152 1.1537 1.1537 0.8223 0.9581
0.9581
free energy = -0.115801881519E+03 energy without entropy= -0.115745527828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1002329E-04 (-0.2462974E-06)
number of electron 57.0000015 magnetization
augmentation part 3.0707859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
6.1901 2.6264 2.2585 1.5130 1.5130 1.0247 1.0247 1.1049 1.1049 0.9827
0.8137 0.7997
free energy = -0.115801891542E+03 energy without entropy= -0.115745537849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6027522E-05 (-0.7469692E-07)
number of electron 57.0000015 magnetization
augmentation part 3.0707859 magnetization
free energy = -0.115801897570E+03 energy without entropy= -0.115745543874E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.7270 2 -79.9049 3 -79.6480 4 -80.3264 5 -79.8450
6 -59.0210 7 -58.9108 8 -58.8989 9 -59.1737 10 -41.1914
11 -41.4158 12 -41.1915 13 -41.2695 14 -41.0762 15 -41.1548
16 -41.0615 17 -41.0718 18 -41.0941 19 -41.5512 20 -41.2149
21 -41.3509 22 -39.1480
E-fermi : -2.7667 XC(G=0): -2.5255 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3109 2.00000
2 -24.5848 2.00000
3 -24.3143 2.00000
4 -24.1969 2.00000
5 -16.8421 2.00000
6 -16.1690 2.00000
7 -16.0245 2.00000
8 -15.9021 2.00000
9 -12.8171 2.00000
10 -11.4813 2.00000
11 -11.4449 2.00000
12 -11.2380 2.00000
13 -10.4581 2.00000
14 -10.3118 2.00000
15 -10.1867 2.00000
16 -10.1390 2.00000
17 -9.9981 2.00000
18 -9.8148 2.00000
19 -9.6914 2.00000
20 -9.5459 2.00000
21 -7.6676 2.00000
22 -7.3979 2.00000
23 -7.0817 2.00000
24 -6.6054 2.00000
25 -6.4765 2.00000
26 -6.1568 2.00000
27 -5.9582 2.00000
28 -5.6514 2.00000
29 -2.7613 0.95437
30 -0.2685 -0.00000
31 0.6556 -0.00000
32 0.8156 -0.00000
33 0.9695 -0.00000
34 1.0919 -0.00000
35 1.2069 -0.00000
36 1.3672 -0.00000
37 1.6631 -0.00000
38 1.8644 -0.00000
39 2.0547 -0.00000
40 2.1502 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3115 2.00000
2 -24.5851 2.00000
3 -24.3147 2.00000
4 -24.1972 2.00000
5 -16.8420 2.00000
6 -16.1691 2.00000
7 -16.0252 2.00000
8 -15.9025 2.00000
9 -12.8173 2.00000
10 -11.4801 2.00000
11 -11.4456 2.00000
12 -11.2382 2.00000
13 -10.4601 2.00000
14 -10.3125 2.00000
15 -10.1886 2.00000
16 -10.1388 2.00000
17 -9.9980 2.00000
18 -9.8160 2.00000
19 -9.6916 2.00000
20 -9.5469 2.00000
21 -7.6710 2.00000
22 -7.3959 2.00000
23 -7.0818 2.00000
24 -6.6059 2.00000
25 -6.4779 2.00000
26 -6.1580 2.00000
27 -5.9599 2.00000
28 -5.6520 2.00000
29 -2.7634 0.97273
30 0.0410 -0.00000
31 0.1022 -0.00000
32 0.6857 -0.00000
33 1.1922 -0.00000
34 1.2622 -0.00000
35 1.3773 -0.00000
36 1.4043 -0.00000
37 1.6724 -0.00000
38 1.7168 -0.00000
39 1.7605 -0.00000
40 2.0313 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3113 2.00000
2 -24.5851 2.00000
3 -24.3148 2.00000
4 -24.1973 2.00000
5 -16.8421 2.00000
6 -16.1695 2.00000
7 -16.0247 2.00000
8 -15.9023 2.00000
9 -12.8176 2.00000
10 -11.4816 2.00000
11 -11.4466 2.00000
12 -11.2384 2.00000
13 -10.4566 2.00000
14 -10.3129 2.00000
15 -10.1876 2.00000
16 -10.1396 2.00000
17 -9.9983 2.00000
18 -9.8166 2.00000
19 -9.6918 2.00000
20 -9.5449 2.00000
21 -7.6676 2.00000
22 -7.3993 2.00000
23 -7.0821 2.00000
24 -6.6065 2.00000
25 -6.4776 2.00000
26 -6.1586 2.00000
27 -5.9583 2.00000
28 -5.6520 2.00000
29 -2.7700 1.02832
30 -0.1473 -0.00000
31 0.3361 -0.00000
32 0.8310 -0.00000
33 1.0476 -0.00000
34 1.1731 -0.00000
35 1.2485 -0.00000
36 1.4696 -0.00000
37 1.5203 -0.00000
38 1.6824 -0.00000
39 1.7202 -0.00000
40 2.1949 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3114 2.00000
2 -24.5851 2.00000
3 -24.3148 2.00000
4 -24.1973 2.00000
5 -16.8422 2.00000
6 -16.1693 2.00000
7 -16.0247 2.00000
8 -15.9024 2.00000
9 -12.8172 2.00000
10 -11.4815 2.00000
11 -11.4454 2.00000
12 -11.2387 2.00000
13 -10.4592 2.00000
14 -10.3123 2.00000
15 -10.1851 2.00000
16 -10.1388 2.00000
17 -9.9995 2.00000
18 -9.8167 2.00000
19 -9.6931 2.00000
20 -9.5463 2.00000
21 -7.6684 2.00000
22 -7.3981 2.00000
23 -7.0817 2.00000
24 -6.6050 2.00000
25 -6.4782 2.00000
26 -6.1580 2.00000
27 -5.9598 2.00000
28 -5.6533 2.00000
29 -2.7626 0.96598
30 -0.0185 -0.00000
31 0.2452 -0.00000
32 0.7382 -0.00000
33 1.0089 -0.00000
34 1.2287 -0.00000
35 1.2679 -0.00000
36 1.4740 -0.00000
37 1.5121 -0.00000
38 1.7039 -0.00000
39 1.8258 -0.00000
40 2.0366 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3113 2.00000
2 -24.5853 2.00000
3 -24.3147 2.00000
4 -24.1973 2.00000
5 -16.8419 2.00000
6 -16.1693 2.00000
7 -16.0252 2.00000
8 -15.9025 2.00000
9 -12.8174 2.00000
10 -11.4799 2.00000
11 -11.4467 2.00000
12 -11.2381 2.00000
13 -10.4582 2.00000
14 -10.3130 2.00000
15 -10.1888 2.00000
16 -10.1390 2.00000
17 -9.9975 2.00000
18 -9.8172 2.00000
19 -9.6916 2.00000
20 -9.5451 2.00000
21 -7.6704 2.00000
22 -7.3964 2.00000
23 -7.0813 2.00000
24 -6.6060 2.00000
25 -6.4778 2.00000
26 -6.1588 2.00000
27 -5.9592 2.00000
28 -5.6513 2.00000
29 -2.7714 1.03983
30 0.1069 -0.00000
31 0.2565 -0.00000
32 0.5624 -0.00000
33 0.6878 -0.00000
34 1.2039 -0.00000
35 1.3465 -0.00000
36 1.6105 -0.00000
37 1.7178 -0.00000
38 1.7849 -0.00000
39 1.9048 -0.00000
40 2.0440 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3113 2.00000
2 -24.5852 2.00000
3 -24.3147 2.00000
4 -24.1972 2.00000
5 -16.8420 2.00000
6 -16.1696 2.00000
7 -16.0247 2.00000
8 -15.9024 2.00000
9 -12.8174 2.00000
10 -11.4816 2.00000
11 -11.4467 2.00000
12 -11.2383 2.00000
13 -10.4572 2.00000
14 -10.3128 2.00000
15 -10.1853 2.00000
16 -10.1391 2.00000
17 -9.9991 2.00000
18 -9.8182 2.00000
19 -9.6929 2.00000
20 -9.5445 2.00000
21 -7.6677 2.00000
22 -7.3987 2.00000
23 -7.0813 2.00000
24 -6.6050 2.00000
25 -6.4782 2.00000
26 -6.1587 2.00000
27 -5.9587 2.00000
28 -5.6526 2.00000
29 -2.7698 1.02648
30 0.1164 -0.00000
31 0.3451 -0.00000
32 0.5034 -0.00000
33 0.7442 -0.00000
34 1.0180 -0.00000
35 1.3440 -0.00000
36 1.4979 -0.00000
37 1.7201 -0.00000
38 1.7916 -0.00000
39 1.9199 -0.00000
40 2.1230 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3114 2.00000
2 -24.5851 2.00000
3 -24.3147 2.00000
4 -24.1972 2.00000
5 -16.8419 2.00000
6 -16.1692 2.00000
7 -16.0251 2.00000
8 -15.9026 2.00000
9 -12.8171 2.00000
10 -11.4800 2.00000
11 -11.4455 2.00000
12 -11.2382 2.00000
13 -10.4608 2.00000
14 -10.3124 2.00000
15 -10.1862 2.00000
16 -10.1381 2.00000
17 -9.9987 2.00000
18 -9.8174 2.00000
19 -9.6927 2.00000
20 -9.5465 2.00000
21 -7.6709 2.00000
22 -7.3951 2.00000
23 -7.0811 2.00000
24 -6.6048 2.00000
25 -6.4787 2.00000
26 -6.1580 2.00000
27 -5.9603 2.00000
28 -5.6528 2.00000
29 -2.7640 0.97709
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31 0.3249 -0.00000
32 0.4830 -0.00000
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34 0.8058 -0.00000
35 1.4262 -0.00000
36 1.4540 -0.00000
37 1.7842 -0.00000
38 1.8061 -0.00000
39 1.9562 -0.00000
40 2.1003 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3112 2.00000
2 -24.5847 2.00000
3 -24.3143 2.00000
4 -24.1968 2.00000
5 -16.8415 2.00000
6 -16.1692 2.00000
7 -16.0250 2.00000
8 -15.9024 2.00000
9 -12.8169 2.00000
10 -11.4796 2.00000
11 -11.4464 2.00000
12 -11.2377 2.00000
13 -10.4584 2.00000
14 -10.3125 2.00000
15 -10.1862 2.00000
16 -10.1379 2.00000
17 -9.9982 2.00000
18 -9.8184 2.00000
19 -9.6922 2.00000
20 -9.5442 2.00000
21 -7.6698 2.00000
22 -7.3953 2.00000
23 -7.0800 2.00000
24 -6.6039 2.00000
25 -6.4779 2.00000
26 -6.1581 2.00000
27 -5.9587 2.00000
28 -5.6512 2.00000
29 -2.7708 1.03519
30 0.3629 -0.00000
31 0.4409 -0.00000
32 0.5158 -0.00000
33 0.6712 -0.00000
34 0.8214 -0.00000
35 0.9551 -0.00000
36 1.2254 -0.00000
37 1.3806 -0.00000
38 1.9988 -0.00000
39 2.1090 -0.00000
40 2.2274 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.620 27.381 -0.006 -0.003 -0.000 -0.011 -0.005 -0.000
27.381 38.217 -0.008 -0.004 -0.000 -0.016 -0.007 -0.000
-0.006 -0.008 4.348 0.000 0.001 8.112 0.000 0.001
-0.003 -0.004 0.000 4.346 -0.001 0.000 8.107 -0.001
-0.000 -0.000 0.001 -0.001 4.348 0.001 -0.001 8.111
-0.011 -0.016 8.112 0.000 0.001 15.144 0.001 0.002
-0.005 -0.007 0.000 8.107 -0.001 0.001 15.135 -0.002
-0.000 -0.000 0.001 -0.001 8.111 0.002 -0.002 15.142
total augmentation occupancy for first ion, spin component: 1
12.649 -6.705 -0.075 -0.062 0.203 0.025 0.020 -0.087
-6.705 3.737 0.098 0.059 -0.128 -0.027 -0.016 0.054
-0.075 0.098 5.833 -0.186 0.119 -1.922 0.076 -0.068
-0.062 0.059 -0.186 5.584 0.143 0.076 -1.795 -0.051
0.203 -0.128 0.119 0.143 5.926 -0.068 -0.051 -1.943
0.025 -0.027 -1.922 0.076 -0.068 0.657 -0.029 0.028
0.020 -0.016 0.076 -1.795 -0.051 -0.029 0.603 0.019
-0.087 0.054 -0.068 -0.051 -1.943 0.028 0.019 0.663
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 802.34082 769.43710 245.76035 -368.49879 149.45083 -21.00851
Hartree 1483.85838 1455.12050 1102.84771 -248.71031 104.40259 -15.98374
E(xc) -233.37819 -233.27195 -233.90509 -0.20346 0.19632 0.04093
Local -2901.84438 -2835.58293 -1989.32096 602.43029 -247.08267 36.72122
n-local -116.31549 -116.43095 -120.70265 -3.99672 1.29822 0.37656
augment 21.75019 21.43674 23.58286 1.24266 -0.58289 -0.08516
Kinetic 927.55651 922.59556 955.68929 17.98538 -7.22588 -0.38907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7846230 -4.4483923 -3.8009645 0.2490469 0.4565226 -0.3277706
in kB -6.0636372 -7.1271133 -6.0898191 0.3990172 0.7314302 -0.5251466
external PRESSURE = -6.4268565 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.156E+02 0.330E+02 0.342E+00 -.153E+02 -.305E+02 0.601E+00 -.514E+00 -.258E+01 -.751E+00 -.374E-03 0.563E-04 -.363E-03
-.175E+03 -.114E+03 0.105E+03 0.206E+03 0.111E+03 -.106E+03 -.313E+02 0.305E+01 0.102E+01 0.287E-03 0.726E-03 -.656E-03
-.813E+02 0.156E+03 -.210E+03 0.895E+02 -.190E+03 0.221E+03 -.835E+01 0.339E+02 -.105E+02 0.494E-03 0.662E-03 0.165E-03
0.510E+02 0.229E+03 0.773E+02 -.744E+02 -.252E+03 -.796E+02 0.229E+02 0.227E+02 0.234E+01 0.478E-03 -.470E-03 -.433E-03
0.197E+03 0.175E+03 0.154E+02 -.207E+03 -.208E+03 -.213E+02 0.962E+01 0.331E+02 0.583E+01 -.292E-03 -.912E-03 -.575E-03
0.371E+02 -.187E+03 0.113E+03 -.402E+02 0.193E+03 -.116E+03 0.303E+01 -.574E+01 0.280E+01 0.519E-03 0.117E-03 -.360E-03
-.572E+02 -.125E+03 -.176E+03 0.586E+02 0.130E+03 0.179E+03 -.141E+01 -.498E+01 -.396E+01 0.774E-04 0.512E-03 0.545E-03
-.189E+03 0.920E+02 0.774E+02 0.197E+03 -.933E+02 -.797E+02 -.707E+01 0.131E+01 0.214E+01 0.100E-03 -.844E-05 -.154E-03
0.191E+03 -.938E+02 -.308E+02 -.197E+03 0.982E+02 0.316E+02 0.488E+01 -.471E+01 -.699E+00 0.371E-03 -.800E-03 -.118E-03
-.219E+02 -.739E+02 -.876E+01 0.241E+02 0.786E+02 0.108E+02 -.216E+01 -.476E+01 -.205E+01 -.169E-04 -.106E-03 -.110E-03
0.614E+02 -.387E+02 0.104E+02 -.668E+02 0.388E+02 -.931E+01 0.551E+01 -.887E-01 -.121E+01 0.159E-03 0.352E-04 -.958E-04
-.154E+01 -.245E+02 0.773E+02 0.207E+01 0.245E+02 -.828E+02 -.415E+00 -.165E+00 0.558E+01 0.346E-04 0.103E-04 0.983E-04
0.341E+02 -.627E+02 -.257E+02 -.379E+02 0.665E+02 0.248E+02 0.382E+01 -.382E+01 0.921E+00 0.760E-04 -.928E-05 0.106E-03
-.671E+02 -.426E+02 -.145E+02 0.719E+02 0.449E+02 0.133E+02 -.488E+01 -.237E+01 0.124E+01 -.804E-04 0.129E-06 0.684E-04
-.503E+01 0.233E+01 -.777E+02 0.489E+01 -.369E+01 0.832E+02 0.193E+00 0.137E+01 -.551E+01 -.857E-05 0.105E-03 -.609E-04
-.500E+02 -.295E+02 0.509E+02 0.517E+02 0.337E+02 -.540E+02 -.186E+01 -.429E+01 0.303E+01 -.366E-04 0.259E-04 -.170E-04
-.267E+02 0.633E+02 0.433E+02 0.271E+02 -.679E+02 -.462E+02 -.376E+00 0.476E+01 0.303E+01 -.619E-04 -.662E-05 -.199E-04
-.633E+02 0.227E+02 -.396E+02 0.663E+02 -.231E+02 0.440E+02 -.329E+01 0.300E+00 -.447E+01 -.328E-04 0.101E-04 -.187E-04
0.156E+02 -.621E+02 -.429E+02 -.136E+02 0.663E+02 0.460E+02 -.192E+01 -.430E+01 -.299E+01 0.311E-04 0.250E-04 0.949E-04
0.675E+02 0.134E+02 -.352E+02 -.716E+02 -.154E+02 0.378E+02 0.435E+01 0.205E+01 -.271E+01 -.291E-04 -.504E-04 0.256E-04
0.491E+02 -.316E+02 0.540E+02 -.509E+02 0.335E+02 -.587E+02 0.173E+01 -.199E+01 0.490E+01 -.163E-04 -.566E-04 -.742E-04
0.254E+02 0.362E+02 0.383E+02 -.255E+02 -.362E+02 -.384E+02 0.672E-01 0.286E-01 0.129E-02 0.356E-04 -.267E-04 -.564E-04
-----------------------------------------------------------------------------------------------
0.742E+01 -.627E+02 0.205E+01 0.995E-13 0.327E-12 0.426E-13 -.740E+01 0.627E+02 -.204E+01 0.171E-02 -.161E-03 -.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24602 6.09394 4.98275 -0.175840 -0.093139 0.191885
5.81473 7.42842 4.22448 -0.060715 0.254724 -0.050685
5.89031 6.03323 6.50018 -0.086254 0.189832 -0.118762
5.82090 4.71764 4.26125 -0.480794 0.073300 0.096271
3.60601 5.97145 4.95986 0.327032 0.161884 -0.069122
5.12855 8.56063 3.68387 -0.055893 0.132854 -0.106460
6.07577 7.22748 7.26730 0.023773 0.151246 -0.039171
7.19075 4.57054 3.91055 0.673522 -0.013114 -0.168242
2.67341 7.03812 5.15362 -0.396853 -0.296654 0.143993
5.56151 9.48877 4.09432 0.084471 -0.117332 -0.036548
4.05709 8.55771 3.93144 0.124132 0.009600 -0.071470
5.21675 8.58385 2.58377 0.117491 -0.077836 0.100556
5.29289 7.98326 7.06614 0.019348 -0.077787 0.084696
7.04760 7.69410 7.02355 -0.045766 -0.088525 0.107078
6.03941 6.96232 8.33399 0.048453 0.005710 -0.033482
7.54988 5.42607 3.30812 -0.123621 -0.148726 -0.043393
7.26662 3.64022 3.32236 0.079345 0.141639 0.075026
7.83599 4.50922 4.80804 -0.241301 -0.117093 -0.043599
3.07907 7.87841 5.73978 0.047100 -0.059549 0.100503
1.79729 6.62784 5.69933 0.232562 0.136045 -0.183935
2.33807 7.43820 4.17897 -0.060139 -0.146585 0.103790
4.85507 3.86625 3.08218 -0.050054 -0.020495 -0.038930
-----------------------------------------------------------------------------------
total drift: 0.020653 -0.008417 0.001966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8018975696 eV
energy without entropy= -115.7455438743 energy(sigma->0) = -115.78311300
d Force = 0.3781755E-01[ 0.394E-03, 0.752E-01] d Energy = 0.3771120E-01 0.106E-03
d Force = 0.1274253E+02[ 0.127E+02, 0.128E+02] d Ewald = 0.1274229E+02 0.239E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037711 1 .order -0.037818 -0.075241 -0.000394
(g-gl).g = 0.125E+00 g.g = 0.125E+00 gl.gl = 0.142E+00
g(Force) = 0.125E+00 g(Stress)= 0.000E+00 ortho = 0.674E-03
gamma = 0.88165
trial = 0.59957
opt step = 0.60272 (harmonic = 0.60272) maximal distance =0.03056375
next E = -115.802005 (d E = -0.03782)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9574935E-05 (-0.2451125E-04)
number of electron 57.0000014 magnetization
augmentation part 3.0707650 magnetization
free energy = -0.115801901117E+03 energy without entropy= -0.115745547408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5693373E-06 (-0.3953966E-06)
number of electron 57.0000014 magnetization
augmentation part 3.0707650 magnetization
free energy = -0.115801901686E+03 energy without entropy= -0.115745547982E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.7270 2 -79.9052 3 -79.6478 4 -80.3258 5 -79.8457
6 -59.0214 7 -58.9111 8 -58.8987 9 -59.1734 10 -41.1921
11 -41.4154 12 -41.1921 13 -41.2694 14 -41.0762 15 -41.1555
16 -41.0608 17 -41.0714 18 -41.0934 19 -41.5510 20 -41.2139
21 -41.3512 22 -39.1480
E-fermi : -2.7668 XC(G=0): -2.5287 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3109 2.00000
2 -24.5849 2.00000
3 -24.3146 2.00000
4 -24.1969 2.00000
5 -16.8419 2.00000
6 -16.1691 2.00000
7 -16.0243 2.00000
8 -15.9017 2.00000
9 -12.8170 2.00000
10 -11.4811 2.00000
11 -11.4450 2.00000
12 -11.2379 2.00000
13 -10.4579 2.00000
14 -10.3119 2.00000
15 -10.1867 2.00000
16 -10.1390 2.00000
17 -9.9981 2.00000
18 -9.8149 2.00000
19 -9.6915 2.00000
20 -9.5459 2.00000
21 -7.6675 2.00000
22 -7.3972 2.00000
23 -7.0817 2.00000
24 -6.6056 2.00000
25 -6.4761 2.00000
26 -6.1570 2.00000
27 -5.9581 2.00000
28 -5.6516 2.00000
29 -2.7614 0.95438
30 -0.2693 -0.00000
31 0.6554 -0.00000
32 0.8151 -0.00000
33 0.9689 -0.00000
34 1.0916 -0.00000
35 1.2064 -0.00000
36 1.3631 -0.00000
37 1.6630 -0.00000
38 1.8635 -0.00000
39 2.0514 -0.00000
40 2.1493 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3115 2.00000
2 -24.5852 2.00000
3 -24.3150 2.00000
4 -24.1972 2.00000
5 -16.8418 2.00000
6 -16.1692 2.00000
7 -16.0251 2.00000
8 -15.9021 2.00000
9 -12.8173 2.00000
10 -11.4799 2.00000
11 -11.4457 2.00000
12 -11.2381 2.00000
13 -10.4600 2.00000
14 -10.3126 2.00000
15 -10.1886 2.00000
16 -10.1389 2.00000
17 -9.9981 2.00000
18 -9.8161 2.00000
19 -9.6917 2.00000
20 -9.5469 2.00000
21 -7.6709 2.00000
22 -7.3952 2.00000
23 -7.0818 2.00000
24 -6.6061 2.00000
25 -6.4775 2.00000
26 -6.1582 2.00000
27 -5.9598 2.00000
28 -5.6521 2.00000
29 -2.7636 0.97273
30 0.0405 -0.00000
31 0.1012 -0.00000
32 0.6852 -0.00000
33 1.1924 -0.00000
34 1.2618 -0.00000
35 1.3773 -0.00000
36 1.4028 -0.00000
37 1.6712 -0.00000
38 1.7151 -0.00000
39 1.7556 -0.00000
40 2.0294 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3113 2.00000
2 -24.5852 2.00000
3 -24.3151 2.00000
4 -24.1973 2.00000
5 -16.8420 2.00000
6 -16.1696 2.00000
7 -16.0245 2.00000
8 -15.9019 2.00000
9 -12.8175 2.00000
10 -11.4814 2.00000
11 -11.4467 2.00000
12 -11.2383 2.00000
13 -10.4564 2.00000
14 -10.3130 2.00000
15 -10.1876 2.00000
16 -10.1397 2.00000
17 -9.9983 2.00000
18 -9.8167 2.00000
19 -9.6919 2.00000
20 -9.5449 2.00000
21 -7.6675 2.00000
22 -7.3986 2.00000
23 -7.0820 2.00000
24 -6.6067 2.00000
25 -6.4772 2.00000
26 -6.1588 2.00000
27 -5.9582 2.00000
28 -5.6522 2.00000
29 -2.7702 1.02832
30 -0.1470 -0.00000
31 0.3331 -0.00000
32 0.8310 -0.00000
33 1.0467 -0.00000
34 1.1730 -0.00000
35 1.2479 -0.00000
36 1.4683 -0.00000
37 1.5203 -0.00000
38 1.6805 -0.00000
39 1.7185 -0.00000
40 2.1946 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3114 2.00000
2 -24.5852 2.00000
3 -24.3151 2.00000
4 -24.1973 2.00000
5 -16.8420 2.00000
6 -16.1694 2.00000
7 -16.0246 2.00000
8 -15.9021 2.00000
9 -12.8172 2.00000
10 -11.4813 2.00000
11 -11.4455 2.00000
12 -11.2386 2.00000
13 -10.4590 2.00000
14 -10.3123 2.00000
15 -10.1852 2.00000
16 -10.1388 2.00000
17 -9.9995 2.00000
18 -9.8169 2.00000
19 -9.6932 2.00000
20 -9.5463 2.00000
21 -7.6682 2.00000
22 -7.3974 2.00000
23 -7.0817 2.00000
24 -6.6051 2.00000
25 -6.4779 2.00000
26 -6.1582 2.00000
27 -5.9597 2.00000
28 -5.6534 2.00000
29 -2.7628 0.96598
30 -0.0193 -0.00000
31 0.2445 -0.00000
32 0.7380 -0.00000
33 1.0089 -0.00000
34 1.2283 -0.00000
35 1.2658 -0.00000
36 1.4714 -0.00000
37 1.5121 -0.00000
38 1.6997 -0.00000
39 1.8260 -0.00000
40 2.0362 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3113 2.00000
2 -24.5854 2.00000
3 -24.3150 2.00000
4 -24.1973 2.00000
5 -16.8417 2.00000
6 -16.1694 2.00000
7 -16.0250 2.00000
8 -15.9021 2.00000
9 -12.8174 2.00000
10 -11.4797 2.00000
11 -11.4468 2.00000
12 -11.2380 2.00000
13 -10.4580 2.00000
14 -10.3131 2.00000
15 -10.1888 2.00000
16 -10.1391 2.00000
17 -9.9975 2.00000
18 -9.8174 2.00000
19 -9.6917 2.00000
20 -9.5451 2.00000
21 -7.6702 2.00000
22 -7.3957 2.00000
23 -7.0813 2.00000
24 -6.6062 2.00000
25 -6.4774 2.00000
26 -6.1590 2.00000
27 -5.9591 2.00000
28 -5.6514 2.00000
29 -2.7715 1.03983
30 0.1075 -0.00000
31 0.2562 -0.00000
32 0.5583 -0.00000
33 0.6872 -0.00000
34 1.2041 -0.00000
35 1.3457 -0.00000
36 1.6101 -0.00000
37 1.7181 -0.00000
38 1.7845 -0.00000
39 1.9039 -0.00000
40 2.0403 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3113 2.00000
2 -24.5854 2.00000
3 -24.3150 2.00000
4 -24.1972 2.00000
5 -16.8419 2.00000
6 -16.1697 2.00000
7 -16.0245 2.00000
8 -15.9020 2.00000
9 -12.8174 2.00000
10 -11.4815 2.00000
11 -11.4468 2.00000
12 -11.2382 2.00000
13 -10.4570 2.00000
14 -10.3129 2.00000
15 -10.1854 2.00000
16 -10.1391 2.00000
17 -9.9991 2.00000
18 -9.8184 2.00000
19 -9.6930 2.00000
20 -9.5445 2.00000
21 -7.6675 2.00000
22 -7.3980 2.00000
23 -7.0812 2.00000
24 -6.6051 2.00000
25 -6.4779 2.00000
26 -6.1589 2.00000
27 -5.9586 2.00000
28 -5.6527 2.00000
29 -2.7700 1.02648
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31 0.3458 -0.00000
32 0.5017 -0.00000
33 0.7414 -0.00000
34 1.0164 -0.00000
35 1.3433 -0.00000
36 1.4975 -0.00000
37 1.7192 -0.00000
38 1.7914 -0.00000
39 1.9204 -0.00000
40 2.1210 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3114 2.00000
2 -24.5852 2.00000
3 -24.3150 2.00000
4 -24.1972 2.00000
5 -16.8417 2.00000
6 -16.1693 2.00000
7 -16.0250 2.00000
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9 -12.8170 2.00000
10 -11.4798 2.00000
11 -11.4456 2.00000
12 -11.2381 2.00000
13 -10.4606 2.00000
14 -10.3125 2.00000
15 -10.1863 2.00000
16 -10.1381 2.00000
17 -9.9988 2.00000
18 -9.8175 2.00000
19 -9.6928 2.00000
20 -9.5465 2.00000
21 -7.6707 2.00000
22 -7.3945 2.00000
23 -7.0811 2.00000
24 -6.6050 2.00000
25 -6.4783 2.00000
26 -6.1582 2.00000
27 -5.9602 2.00000
28 -5.6529 2.00000
29 -2.7641 0.97709
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31 0.3250 -0.00000
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33 0.7467 -0.00000
34 0.8051 -0.00000
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38 1.8052 -0.00000
39 1.9531 -0.00000
40 2.0994 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3112 2.00000
2 -24.5849 2.00000
3 -24.3146 2.00000
4 -24.1968 2.00000
5 -16.8414 2.00000
6 -16.1693 2.00000
7 -16.0248 2.00000
8 -15.9021 2.00000
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12 -11.2376 2.00000
13 -10.4582 2.00000
14 -10.3126 2.00000
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16 -10.1379 2.00000
17 -9.9982 2.00000
18 -9.8186 2.00000
19 -9.6923 2.00000
20 -9.5442 2.00000
21 -7.6696 2.00000
22 -7.3947 2.00000
23 -7.0800 2.00000
24 -6.6041 2.00000
25 -6.4775 2.00000
26 -6.1583 2.00000
27 -5.9586 2.00000
28 -5.6514 2.00000
29 -2.7710 1.03518
30 0.3629 -0.00000
31 0.4406 -0.00000
32 0.5164 -0.00000
33 0.6699 -0.00000
34 0.8209 -0.00000
35 0.9535 -0.00000
36 1.2239 -0.00000
37 1.3721 -0.00000
38 1.9980 -0.00000
39 2.1088 -0.00000
40 2.2271 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.620 27.381 -0.006 -0.003 -0.000 -0.011 -0.005 -0.000
27.381 38.217 -0.008 -0.004 -0.000 -0.016 -0.007 -0.000
-0.006 -0.008 4.348 0.000 0.001 8.112 0.000 0.001
-0.003 -0.004 0.000 4.346 -0.001 0.000 8.107 -0.001
-0.000 -0.000 0.001 -0.001 4.348 0.001 -0.001 8.111
-0.011 -0.016 8.112 0.000 0.001 15.144 0.001 0.002
-0.005 -0.007 0.000 8.107 -0.001 0.001 15.135 -0.002
-0.000 -0.000 0.001 -0.001 8.111 0.002 -0.002 15.142
total augmentation occupancy for first ion, spin component: 1
12.646 -6.703 -0.074 -0.062 0.203 0.024 0.020 -0.087
-6.703 3.736 0.098 0.058 -0.128 -0.027 -0.016 0.054
-0.074 0.098 5.832 -0.187 0.119 -1.922 0.076 -0.068
-0.062 0.058 -0.187 5.583 0.143 0.076 -1.795 -0.052
0.203 -0.128 0.119 0.143 5.925 -0.068 -0.051 -1.943
0.024 -0.027 -1.922 0.076 -0.068 0.657 -0.029 0.028
0.020 -0.016 0.076 -1.795 -0.051 -0.029 0.603 0.019
-0.087 0.054 -0.068 -0.052 -1.943 0.028 0.019 0.663
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 802.30194 769.40198 245.76735 -368.46405 149.44648 -20.99915
Hartree 1483.81529 1455.09875 1102.83575 -248.68498 104.40748 -15.98307
E(xc) -233.37763 -233.27136 -233.90457 -0.20361 0.19644 0.04090
Local -2901.76263 -2835.52874 -1989.31349 602.36911 -247.08311 36.71252
n-local -116.31666 -116.43272 -120.70225 -3.99453 1.29633 0.37783
augment 21.75005 21.43680 23.58265 1.24251 -0.58277 -0.08522
Kinetic 927.55442 922.59306 955.68385 17.98435 -7.22502 -0.39078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7876815 -4.4547103 -3.8031726 0.2488057 0.4558319 -0.3269788
in kB -6.0685374 -7.1372359 -6.0933570 0.3986308 0.7303236 -0.5238781
external PRESSURE = -6.4330434 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.156E+02 0.330E+02 0.339E+00 -.153E+02 -.305E+02 0.604E+00 -.514E+00 -.258E+01 -.753E+00 -.365E-03 0.810E-03 0.458E-03
-.175E+03 -.114E+03 0.105E+03 0.206E+03 0.111E+03 -.106E+03 -.313E+02 0.306E+01 0.102E+01 -.213E-02 -.162E-02 0.830E-03
-.813E+02 0.156E+03 -.210E+03 0.896E+02 -.190E+03 0.221E+03 -.835E+01 0.339E+02 -.105E+02 -.278E-02 0.179E-03 -.186E-03
0.510E+02 0.229E+03 0.773E+02 -.745E+02 -.252E+03 -.796E+02 0.229E+02 0.227E+02 0.233E+01 -.260E-02 0.242E-02 0.109E-02
0.197E+03 0.175E+03 0.154E+02 -.207E+03 -.208E+03 -.213E+02 0.962E+01 0.331E+02 0.583E+01 0.376E-02 0.289E-02 0.209E-02
0.371E+02 -.187E+03 0.113E+03 -.402E+02 0.193E+03 -.116E+03 0.303E+01 -.574E+01 0.280E+01 -.176E-02 -.182E-02 0.155E-02
-.572E+02 -.125E+03 -.176E+03 0.586E+02 0.130E+03 0.179E+03 -.141E+01 -.498E+01 -.396E+01 -.822E-03 -.236E-03 -.141E-02
-.189E+03 0.920E+02 0.774E+02 0.197E+03 -.934E+02 -.798E+02 -.707E+01 0.131E+01 0.214E+01 0.100E-02 0.937E-04 -.265E-03
0.191E+03 -.938E+02 -.308E+02 -.197E+03 0.982E+02 0.316E+02 0.488E+01 -.471E+01 -.697E+00 0.130E-02 0.127E-02 0.849E-04
-.219E+02 -.739E+02 -.876E+01 0.241E+02 0.786E+02 0.108E+02 -.216E+01 -.476E+01 -.205E+01 -.273E-03 -.144E-03 0.404E-03
0.614E+02 -.387E+02 0.104E+02 -.668E+02 0.388E+02 -.931E+01 0.551E+01 -.888E-01 -.121E+01 0.163E-04 -.430E-03 0.328E-03
-.154E+01 -.245E+02 0.773E+02 0.208E+01 0.245E+02 -.828E+02 -.415E+00 -.165E+00 0.558E+01 -.360E-03 -.285E-03 0.596E-04
0.341E+02 -.627E+02 -.257E+02 -.379E+02 0.665E+02 0.248E+02 0.382E+01 -.382E+01 0.921E+00 -.478E-04 -.126E-03 -.259E-03
-.671E+02 -.426E+02 -.145E+02 0.719E+02 0.449E+02 0.133E+02 -.488E+01 -.237E+01 0.124E+01 -.169E-03 -.372E-04 -.218E-03
-.503E+01 0.232E+01 -.777E+02 0.489E+01 -.369E+01 0.832E+02 0.193E+00 0.137E+01 -.551E+01 -.149E-03 -.908E-04 -.640E-04
-.500E+02 -.295E+02 0.509E+02 0.517E+02 0.337E+02 -.539E+02 -.186E+01 -.429E+01 0.303E+01 0.108E-03 0.198E-04 0.216E-04
-.267E+02 0.633E+02 0.433E+02 0.271E+02 -.679E+02 -.462E+02 -.376E+00 0.476E+01 0.303E+01 0.704E-04 0.436E-04 -.627E-05
-.633E+02 0.227E+02 -.396E+02 0.663E+02 -.231E+02 0.440E+02 -.329E+01 0.300E+00 -.447E+01 0.111E-03 0.639E-04 -.722E-04
0.156E+02 -.620E+02 -.429E+02 -.136E+02 0.663E+02 0.460E+02 -.192E+01 -.430E+01 -.299E+01 0.304E-03 0.598E-04 -.269E-03
0.675E+02 0.134E+02 -.352E+02 -.716E+02 -.154E+02 0.378E+02 0.435E+01 0.205E+01 -.271E+01 0.207E-03 0.375E-03 -.712E-04
0.491E+02 -.316E+02 0.539E+02 -.509E+02 0.335E+02 -.587E+02 0.174E+01 -.199E+01 0.490E+01 0.424E-03 0.259E-03 -.164E-04
0.254E+02 0.362E+02 0.383E+02 -.255E+02 -.362E+02 -.384E+02 0.672E-01 0.285E-01 0.123E-02 -.776E-05 0.111E-04 -.147E-04
-----------------------------------------------------------------------------------------------
0.742E+01 -.627E+02 0.204E+01 0.639E-13 0.142E-13 -.128E-12 -.740E+01 0.627E+02 -.205E+01 -.415E-02 0.370E-02 0.407E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24600 6.09405 4.98279 -0.175224 -0.096465 0.190320
5.81475 7.42847 4.22447 -0.061021 0.254630 -0.050540
5.89036 6.03325 6.50018 -0.086642 0.189507 -0.118784
5.82091 4.71764 4.26125 -0.484213 0.075132 0.097466
3.60597 5.97141 4.95982 0.328866 0.162683 -0.068990
5.12864 8.56071 3.68380 -0.056126 0.131831 -0.106375
6.07579 7.22747 7.26735 0.023959 0.152418 -0.040649
7.19066 4.57053 3.91056 0.677433 -0.012951 -0.168732
2.67340 7.03807 5.15361 -0.400424 -0.299001 0.147175
5.56163 9.48881 4.09421 0.084767 -0.116506 -0.035961
4.05716 8.55784 3.93132 0.123755 0.009563 -0.071370
5.21691 8.58391 2.58372 0.117353 -0.077991 0.100180
5.29289 7.98325 7.06618 0.019751 -0.077947 0.084853
7.04762 7.69411 7.02362 -0.046052 -0.088533 0.107026
6.03945 6.96235 8.33401 0.048224 0.005067 -0.032245
7.54984 5.42609 3.30812 -0.123856 -0.149789 -0.042742
7.26664 3.64018 3.32234 0.078821 0.142905 0.075818
7.83594 4.50921 4.80807 -0.241951 -0.116954 -0.044807
3.07897 7.87833 5.73987 0.047640 -0.059057 0.100353
1.79725 6.62764 5.69939 0.234933 0.137649 -0.185477
2.33791 7.43812 4.17906 -0.059992 -0.145809 0.102332
4.85503 3.86622 3.08213 -0.050003 -0.020381 -0.038848
-----------------------------------------------------------------------------------
total drift: 0.020729 -0.008639 0.001950
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8019016863 eV
energy without entropy= -115.7455479821 energy(sigma->0) = -115.78311712
d Force = 0.1020949E-05[-0.304E-07, 0.207E-05] d Energy = 0.4116750E-05-0.310E-05
d Force = 0.6699967E-01[ 0.670E-01, 0.670E-01] d Ewald = 0.6699966E-01 0.990E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1853487E-01 (-0.7533874E+00)
number of electron 57.0000020 magnetization
augmentation part 3.0725523 magnetization
free energy = -0.115820435984E+03 energy without entropy= -0.115764086012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1265051E-01 (-0.1573156E-01)
number of electron 57.0000020 magnetization
augmentation part 3.0676350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0286
1.0286
free energy = -0.115833086494E+03 energy without entropy= -0.115776737141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1995078E-02 (-0.4577131E-03)
number of electron 57.0000020 magnetization
augmentation part 3.0689096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
0.9642 2.1596
free energy = -0.115831091416E+03 energy without entropy= -0.115774741565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2536617E-03 (-0.4777426E-03)
number of electron 57.0000020 magnetization
augmentation part 3.0687833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.2199 0.9677 0.9677
free energy = -0.115830837754E+03 energy without entropy= -0.115774487943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4569154E-04 (-0.8012216E-04)
number of electron 57.0000020 magnetization
augmentation part 3.0685886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.4459 0.8434 1.1022 1.1022
free energy = -0.115830792063E+03 energy without entropy= -0.115774442516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.8545219E-05 (-0.1957912E-04)
number of electron 57.0000020 magnetization
augmentation part 3.0684825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
2.3569 1.0231 1.0231 1.0794 1.0794
free energy = -0.115830800608E+03 energy without entropy= -0.115774451110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.3587944E-05 (-0.1801388E-05)
number of electron 57.0000020 magnetization
augmentation part 3.0684825 magnetization
free energy = -0.115830804196E+03 energy without entropy= -0.115774454754E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6985 2 -79.8302 3 -79.6851 4 -80.1909 5 -79.8771
6 -58.9725 7 -58.9167 8 -58.8727 9 -59.1864 10 -41.2427
11 -41.4387 12 -41.2378 13 -41.3172 14 -41.1288 15 -41.2137
16 -41.1245 17 -41.1062 18 -41.1439 19 -41.5028 20 -41.2990
21 -41.4291 22 -39.1007
E-fermi : -2.7389 XC(G=0): -2.5625 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2082 2.00000
2 -24.4307 2.00000
3 -24.3024 2.00000
4 -24.1961 2.00000
5 -16.8403 2.00000
6 -16.1744 2.00000
7 -16.0685 2.00000
8 -15.9207 2.00000
9 -12.7701 2.00000
10 -11.4210 2.00000
11 -11.3992 2.00000
12 -11.2015 2.00000
13 -10.4452 2.00000
14 -10.2791 2.00000
15 -10.1754 2.00000
16 -10.1362 2.00000
17 -9.9830 2.00000
18 -9.8330 2.00000
19 -9.7238 2.00000
20 -9.5822 2.00000
21 -7.6514 2.00000
22 -7.3872 2.00000
23 -7.0854 2.00000
24 -6.6355 2.00000
25 -6.4609 2.00000
26 -6.1759 2.00000
27 -5.9161 2.00000
28 -5.6864 2.00000
29 -2.7333 0.95323
30 -0.2948 -0.00000
31 0.6459 -0.00000
32 0.8007 -0.00000
33 0.9447 -0.00000
34 1.0861 -0.00000
35 1.1934 -0.00000
36 1.3275 -0.00000
37 1.6183 -0.00000
38 1.8532 -0.00000
39 2.0356 -0.00000
40 2.1201 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2088 2.00000
2 -24.4311 2.00000
3 -24.3029 2.00000
4 -24.1965 2.00000
5 -16.8402 2.00000
6 -16.1745 2.00000
7 -16.0691 2.00000
8 -15.9213 2.00000
9 -12.7703 2.00000
10 -11.4215 2.00000
11 -11.3983 2.00000
12 -11.2014 2.00000
13 -10.4472 2.00000
14 -10.2800 2.00000
15 -10.1768 2.00000
16 -10.1365 2.00000
17 -9.9830 2.00000
18 -9.8341 2.00000
19 -9.7239 2.00000
20 -9.5834 2.00000
21 -7.6549 2.00000
22 -7.3852 2.00000
23 -7.0855 2.00000
24 -6.6361 2.00000
25 -6.4623 2.00000
26 -6.1770 2.00000
27 -5.9179 2.00000
28 -5.6869 2.00000
29 -2.7355 0.97194
30 0.0236 -0.00000
31 0.0749 -0.00000
32 0.6683 -0.00000
33 1.1736 -0.00000
34 1.2531 -0.00000
35 1.3655 -0.00000
36 1.3842 -0.00000
37 1.6415 -0.00000
38 1.6758 -0.00000
39 1.7283 -0.00000
40 2.0064 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2086 2.00000
2 -24.4311 2.00000
3 -24.3029 2.00000
4 -24.1966 2.00000
5 -16.8404 2.00000
6 -16.1749 2.00000
7 -16.0687 2.00000
8 -15.9209 2.00000
9 -12.7706 2.00000
10 -11.4223 2.00000
11 -11.3997 2.00000
12 -11.2020 2.00000
13 -10.4444 2.00000
14 -10.2791 2.00000
15 -10.1765 2.00000
16 -10.1371 2.00000
17 -9.9831 2.00000
18 -9.8353 2.00000
19 -9.7243 2.00000
20 -9.5807 2.00000
21 -7.6515 2.00000
22 -7.3885 2.00000
23 -7.0858 2.00000
24 -6.6366 2.00000
25 -6.4620 2.00000
26 -6.1777 2.00000
27 -5.9163 2.00000
28 -5.6868 2.00000
29 -2.7423 1.02957
30 -0.1688 -0.00000
31 0.3144 -0.00000
32 0.8132 -0.00000
33 1.0258 -0.00000
34 1.1634 -0.00000
35 1.2252 -0.00000
36 1.4477 -0.00000
37 1.4860 -0.00000
38 1.6665 -0.00000
39 1.7081 -0.00000
40 2.1803 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2087 2.00000
2 -24.4311 2.00000
3 -24.3028 2.00000
4 -24.1965 2.00000
5 -16.8404 2.00000
6 -16.1747 2.00000
7 -16.0688 2.00000
8 -15.9210 2.00000
9 -12.7702 2.00000
10 -11.4215 2.00000
11 -11.3993 2.00000
12 -11.2022 2.00000
13 -10.4462 2.00000
14 -10.2795 2.00000
15 -10.1728 2.00000
16 -10.1369 2.00000
17 -9.9849 2.00000
18 -9.8346 2.00000
19 -9.7256 2.00000
20 -9.5826 2.00000
21 -7.6522 2.00000
22 -7.3873 2.00000
23 -7.0857 2.00000
24 -6.6353 2.00000
25 -6.4623 2.00000
26 -6.1772 2.00000
27 -5.9173 2.00000
28 -5.6885 2.00000
29 -2.7347 0.96468
30 -0.0459 -0.00000
31 0.2193 -0.00000
32 0.7268 -0.00000
33 1.0094 -0.00000
34 1.2219 -0.00000
35 1.2460 -0.00000
36 1.4391 -0.00000
37 1.4854 -0.00000
38 1.6673 -0.00000
39 1.8029 -0.00000
40 2.0127 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2086 2.00000
2 -24.4312 2.00000
3 -24.3028 2.00000
4 -24.1965 2.00000
5 -16.8401 2.00000
6 -16.1747 2.00000
7 -16.0691 2.00000
8 -15.9212 2.00000
9 -12.7704 2.00000
10 -11.4222 2.00000
11 -11.3984 2.00000
12 -11.2013 2.00000
13 -10.4460 2.00000
14 -10.2796 2.00000
15 -10.1772 2.00000
16 -10.1368 2.00000
17 -9.9823 2.00000
18 -9.8358 2.00000
19 -9.7241 2.00000
20 -9.5811 2.00000
21 -7.6543 2.00000
22 -7.3856 2.00000
23 -7.0851 2.00000
24 -6.6362 2.00000
25 -6.4622 2.00000
26 -6.1778 2.00000
27 -5.9173 2.00000
28 -5.6859 2.00000
29 -2.7437 1.04141
30 0.0979 -0.00000
31 0.2344 -0.00000
32 0.5294 -0.00000
33 0.6616 -0.00000
34 1.1866 -0.00000
35 1.3295 -0.00000
36 1.5952 -0.00000
37 1.7055 -0.00000
38 1.7455 -0.00000
39 1.8791 -0.00000
40 2.0187 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2086 2.00000
2 -24.4312 2.00000
3 -24.3029 2.00000
4 -24.1964 2.00000
5 -16.8402 2.00000
6 -16.1749 2.00000
7 -16.0687 2.00000
8 -15.9210 2.00000
9 -12.7705 2.00000
10 -11.4224 2.00000
11 -11.3997 2.00000
12 -11.2019 2.00000
13 -10.4451 2.00000
14 -10.2790 2.00000
15 -10.1733 2.00000
16 -10.1373 2.00000
17 -9.9843 2.00000
18 -9.8367 2.00000
19 -9.7254 2.00000
20 -9.5803 2.00000
21 -7.6516 2.00000
22 -7.3879 2.00000
23 -7.0853 2.00000
24 -6.6353 2.00000
25 -6.4622 2.00000
26 -6.1779 2.00000
27 -5.9163 2.00000
28 -5.6875 2.00000
29 -2.7420 1.02702
30 0.0910 -0.00000
31 0.3290 -0.00000
32 0.4898 -0.00000
33 0.7122 -0.00000
34 0.9940 -0.00000
35 1.3313 -0.00000
36 1.4846 -0.00000
37 1.7040 -0.00000
38 1.7556 -0.00000
39 1.8982 -0.00000
40 2.0920 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2087 2.00000
2 -24.4311 2.00000
3 -24.3028 2.00000
4 -24.1965 2.00000
5 -16.8401 2.00000
6 -16.1745 2.00000
7 -16.0691 2.00000
8 -15.9214 2.00000
9 -12.7701 2.00000
10 -11.4214 2.00000
11 -11.3982 2.00000
12 -11.2014 2.00000
13 -10.4479 2.00000
14 -10.2801 2.00000
15 -10.1735 2.00000
16 -10.1365 2.00000
17 -9.9842 2.00000
18 -9.8352 2.00000
19 -9.7250 2.00000
20 -9.5831 2.00000
21 -7.6547 2.00000
22 -7.3844 2.00000
23 -7.0850 2.00000
24 -6.6352 2.00000
25 -6.4628 2.00000
26 -6.1770 2.00000
27 -5.9179 2.00000
28 -5.6879 2.00000
29 -2.7360 0.97611
30 0.2383 -0.00000
31 0.2955 -0.00000
32 0.4758 -0.00000
33 0.6976 -0.00000
34 0.7978 -0.00000
35 1.4235 -0.00000
36 1.4314 -0.00000
37 1.7697 -0.00000
38 1.7764 -0.00000
39 1.9286 -0.00000
40 2.1044 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2085 2.00000
2 -24.4307 2.00000
3 -24.3024 2.00000
4 -24.1961 2.00000
5 -16.8397 2.00000
6 -16.1745 2.00000
7 -16.0689 2.00000
8 -15.9212 2.00000
9 -12.7699 2.00000
10 -11.4220 2.00000
11 -11.3980 2.00000
12 -11.2009 2.00000
13 -10.4462 2.00000
14 -10.2793 2.00000
15 -10.1737 2.00000
16 -10.1364 2.00000
17 -9.9834 2.00000
18 -9.8368 2.00000
19 -9.7246 2.00000
20 -9.5802 2.00000
21 -7.6537 2.00000
22 -7.3846 2.00000
23 -7.0840 2.00000
24 -6.6342 2.00000
25 -6.4620 2.00000
26 -6.1772 2.00000
27 -5.9163 2.00000
28 -5.6861 2.00000
29 -2.7431 1.03604
30 0.3533 -0.00000
31 0.4157 -0.00000
32 0.5084 -0.00000
33 0.6612 -0.00000
34 0.7870 -0.00000
35 0.9121 -0.00000
36 1.1965 -0.00000
37 1.3251 -0.00000
38 1.9853 -0.00000
39 2.1049 -0.00000
40 2.1902 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.616 27.376 -0.005 -0.002 -0.001 -0.009 -0.003 -0.001
27.376 38.210 -0.007 -0.002 -0.001 -0.013 -0.004 -0.002
-0.005 -0.007 4.347 0.000 0.001 8.110 0.001 0.001
-0.002 -0.002 0.000 4.345 -0.000 0.001 8.106 -0.001
-0.001 -0.001 0.001 -0.000 4.347 0.001 -0.001 8.110
-0.009 -0.013 8.110 0.001 0.001 15.140 0.001 0.002
-0.003 -0.004 0.001 8.106 -0.001 0.001 15.133 -0.001
-0.001 -0.002 0.001 -0.001 8.110 0.002 -0.001 15.140
total augmentation occupancy for first ion, spin component: 1
12.615 -6.684 -0.147 0.077 0.053 0.055 -0.033 -0.028
-6.684 3.726 0.140 -0.025 -0.039 -0.044 0.016 0.019
-0.147 0.140 5.657 -0.180 0.152 -1.855 0.074 -0.080
0.077 -0.025 -0.180 5.604 0.257 0.074 -1.803 -0.095
0.053 -0.039 0.152 0.257 6.044 -0.080 -0.095 -1.988
0.055 -0.044 -1.855 0.074 -0.080 0.631 -0.028 0.033
-0.033 0.016 0.074 -1.803 -0.095 -0.028 0.606 0.036
-0.028 0.019 -0.080 -0.095 -1.988 0.033 0.036 0.680
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 799.13438 758.89806 249.84085 -360.28820 149.73250 -15.30266
Hartree 1479.89405 1451.26805 1102.02296 -243.64902 105.03619 -14.54095
E(xc) -233.44514 -233.30879 -233.93275 -0.20973 0.20132 0.04242
Local -2894.54165 -2822.15558 -1991.42949 589.51741 -248.15646 30.05742
n-local -116.03269 -116.97128 -120.80254 -3.88828 1.36313 0.57448
augment 21.68783 21.47927 23.52599 1.21667 -0.58371 -0.10474
Kinetic 927.39188 923.94718 955.41270 17.71902 -7.35578 -0.70683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6638023 -4.5955683 -3.1147357 0.4178668 0.2371821 0.0191356
in kB -5.8700610 -7.3629153 -4.9903589 0.6694967 0.3800078 0.0306586
external PRESSURE = -6.0744451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.139E+02 0.299E+02 0.472E+00 -.138E+02 -.278E+02 0.478E+00 0.132E+00 -.222E+01 -.131E+01 -.306E-02 -.116E-03 0.120E-01
-.174E+03 -.112E+03 0.103E+03 0.205E+03 0.109E+03 -.104E+03 -.312E+02 0.345E+01 0.829E+00 0.645E-02 0.799E-02 0.754E-02
-.827E+02 0.155E+03 -.209E+03 0.915E+02 -.189E+03 0.219E+03 -.888E+01 0.338E+02 -.102E+02 0.127E-04 0.377E-02 0.114E-01
0.485E+02 0.229E+03 0.779E+02 -.710E+02 -.251E+03 -.803E+02 0.224E+02 0.225E+02 0.240E+01 -.667E-02 0.475E-02 0.125E-01
0.197E+03 0.173E+03 0.180E+02 -.206E+03 -.205E+03 -.248E+02 0.939E+01 0.330E+02 0.674E+01 -.103E-01 -.850E-04 0.150E-01
0.378E+02 -.185E+03 0.113E+03 -.407E+02 0.191E+03 -.116E+03 0.296E+01 -.579E+01 0.288E+01 0.362E-02 0.134E-02 -.121E-02
-.567E+02 -.125E+03 -.175E+03 0.581E+02 0.130E+03 0.179E+03 -.142E+01 -.502E+01 -.400E+01 0.237E-02 -.272E-03 0.901E-02
-.185E+03 0.913E+02 0.768E+02 0.192E+03 -.925E+02 -.789E+02 -.714E+01 0.124E+01 0.217E+01 0.111E-01 0.639E-03 0.281E-02
0.191E+03 -.925E+02 -.313E+02 -.196E+03 0.969E+02 0.323E+02 0.512E+01 -.457E+01 -.621E+00 -.157E-01 -.597E-02 0.107E-01
-.227E+02 -.741E+02 -.881E+01 0.251E+02 0.791E+02 0.110E+02 -.229E+01 -.484E+01 -.211E+01 0.816E-03 -.262E-03 0.372E-03
0.620E+02 -.383E+02 0.104E+02 -.677E+02 0.384E+02 -.919E+01 0.558E+01 -.946E-01 -.121E+01 -.202E-02 -.297E-03 0.827E-03
-.243E+01 -.240E+02 0.777E+02 0.304E+01 0.241E+02 -.835E+02 -.519E+00 -.115E+00 0.569E+01 0.475E-03 0.251E-03 -.115E-02
0.346E+02 -.626E+02 -.257E+02 -.385E+02 0.665E+02 0.248E+02 0.389E+01 -.382E+01 0.919E+00 -.265E-03 -.842E-03 0.222E-02
-.673E+02 -.425E+02 -.147E+02 0.723E+02 0.449E+02 0.135E+02 -.496E+01 -.238E+01 0.122E+01 0.106E-02 -.527E-03 0.221E-02
-.523E+01 0.244E+01 -.779E+02 0.508E+01 -.390E+01 0.836E+02 0.167E+00 0.138E+01 -.559E+01 0.576E-03 0.212E-03 -.366E-03
-.494E+02 -.298E+02 0.510E+02 0.511E+02 0.342E+02 -.542E+02 -.180E+01 -.441E+01 0.309E+01 0.290E-02 0.483E-03 -.446E-03
-.265E+02 0.632E+02 0.430E+02 0.269E+02 -.679E+02 -.460E+02 -.374E+00 0.480E+01 0.304E+01 0.272E-02 -.395E-03 -.394E-03
-.626E+02 0.230E+02 -.403E+02 0.658E+02 -.234E+02 0.449E+02 -.323E+01 0.331E+00 -.461E+01 0.273E-02 0.290E-03 0.189E-02
0.157E+02 -.614E+02 -.430E+02 -.139E+02 0.654E+02 0.460E+02 -.187E+01 -.419E+01 -.297E+01 -.234E-02 -.121E-02 0.299E-02
0.675E+02 0.143E+02 -.357E+02 -.718E+02 -.164E+02 0.384E+02 0.441E+01 0.214E+01 -.279E+01 -.960E-03 0.493E-04 0.125E-02
0.495E+02 -.317E+02 0.538E+02 -.514E+02 0.337E+02 -.588E+02 0.184E+01 -.204E+01 0.497E+01 -.309E-02 -.123E-02 0.160E-02
0.250E+02 0.359E+02 0.381E+02 -.251E+02 -.359E+02 -.381E+02 0.649E-01 0.237E-01 -.326E-02 -.529E-03 0.330E-03 -.161E-03
-----------------------------------------------------------------------------------------------
0.773E+01 -.632E+02 0.145E+01 -.355E-14 -.156E-12 -.426E-13 -.770E+01 0.631E+02 -.153E+01 -.101E-01 0.891E-02 0.907E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23801 6.10553 4.99274 0.260601 -0.131029 -0.348020
5.81621 7.44311 4.22198 -0.139705 -0.043821 0.148614
5.89402 6.04125 6.49683 -0.050610 0.204700 0.093883
5.80857 4.71994 4.26415 -0.076008 0.104398 -0.011040
3.60953 5.97009 4.95150 -0.004281 0.233445 -0.021671
5.13853 8.57571 3.67058 0.012684 -0.146279 0.038917
6.07833 7.23123 7.27281 -0.013294 0.086005 -0.135331
7.19719 4.56855 3.90669 -0.021986 0.028539 0.051598
2.66077 7.02339 5.15708 -0.018731 -0.128769 0.352338
5.57962 9.49071 4.07782 0.139863 0.150407 0.065321
4.07067 8.57604 3.91315 -0.049584 0.034664 -0.050320
5.24188 8.58959 2.57963 0.087621 -0.063372 -0.151339
5.29259 7.98030 7.07436 -0.003430 0.011104 0.072448
7.04891 7.69319 7.03586 0.047542 -0.002273 0.039532
6.04613 6.96716 8.33457 0.010822 -0.081569 0.119831
7.53997 5.42471 3.30676 -0.016014 -0.042823 -0.097814
7.27166 3.63872 3.32211 0.032936 0.097938 0.041438
7.82222 4.50392 4.81179 -0.101840 -0.084054 0.013270
3.06662 7.86577 5.75455 -0.053444 -0.200244 -0.058671
1.79864 6.60535 5.70318 0.061633 0.023831 -0.065030
2.31536 7.42220 4.19352 -0.076342 -0.053911 -0.085463
4.84824 3.86116 3.07417 -0.028433 0.003113 -0.012492
-----------------------------------------------------------------------------------
total drift: 0.021350 -0.000584 0.009005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8308041958 eV
energy without entropy= -115.7744547545 energy(sigma->0) = -115.81202105
d Force = 0.2911278E-01[ 0.520E-02, 0.530E-01] d Energy = 0.2890251E-01 0.210E-03
d Force = 0.9598964E+01[ 0.959E+01, 0.960E+01] d Ewald = 0.9597982E+01 0.982E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028903 1 .order -0.029113 -0.053024 -0.005202
(g-gl).g = 0.885E-01 g.g = 0.884E-01 gl.gl = 0.125E+00
g(Force) = 0.884E-01 g(Stress)= 0.000E+00 ortho =-0.965E-05
gamma = 0.70890
trial = 0.60020
opt step = 0.66746 (harmonic = 0.66549) maximal distance =0.02777278
next E = -115.831095 (d E = -0.02919)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1832500E-03 (-0.9523111E-02)
number of electron 57.0000023 magnetization
augmentation part 3.0687722 magnetization
free energy = -0.115830983858E+03 energy without entropy= -0.115774634900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1617813E-03 (-0.2066923E-03)
number of electron 57.0000023 magnetization
augmentation part 3.0680555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9992
0.9992
free energy = -0.115831145639E+03 energy without entropy= -0.115774796786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2049077E-04 (-0.6501627E-05)
number of electron 57.0000023 magnetization
augmentation part 3.0682567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
0.9777 2.0497
free energy = -0.115831125148E+03 energy without entropy= -0.115774776228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7714031E-05 (-0.6417288E-05)
number of electron 57.0000023 magnetization
augmentation part 3.0682567 magnetization
free energy = -0.115831132863E+03 energy without entropy= -0.115774783962E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6941 2 -79.8214 3 -79.6888 4 -80.1761 5 -79.8774
6 -58.9621 7 -58.9167 8 -58.8681 9 -59.1878 10 -41.2448
11 -41.4378 12 -41.2394 13 -41.3231 14 -41.1355 15 -41.2212
16 -41.1291 17 -41.1075 18 -41.1472 19 -41.4981 20 -41.3105
21 -41.4385 22 -39.0932
E-fermi : -2.7333 XC(G=0): -2.5549 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1980 2.00000
2 -24.4142 2.00000
3 -24.2969 2.00000
4 -24.1931 2.00000
5 -16.8393 2.00000
6 -16.1724 2.00000
7 -16.0737 2.00000
8 -15.9213 2.00000
9 -12.7637 2.00000
10 -11.4165 2.00000
11 -11.3907 2.00000
12 -11.1954 2.00000
13 -10.4433 2.00000
14 -10.2759 2.00000
15 -10.1728 2.00000
16 -10.1331 2.00000
17 -9.9802 2.00000
18 -9.8334 2.00000
19 -9.7261 2.00000
20 -9.5841 2.00000
21 -7.6481 2.00000
22 -7.3842 2.00000
23 -7.0849 2.00000
24 -6.6382 2.00000
25 -6.4573 2.00000
26 -6.1765 2.00000
27 -5.9099 2.00000
28 -5.6888 2.00000
29 -2.7278 0.95310
30 -0.2896 -0.00000
31 0.6477 -0.00000
32 0.8050 -0.00000
33 0.9485 -0.00000
34 1.0906 -0.00000
35 1.1980 -0.00000
36 1.3351 -0.00000
37 1.6186 -0.00000
38 1.8571 -0.00000
39 2.0421 -0.00000
40 2.1260 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1986 2.00000
2 -24.4145 2.00000
3 -24.2973 2.00000
4 -24.1935 2.00000
5 -16.8391 2.00000
6 -16.1725 2.00000
7 -16.0744 2.00000
8 -15.9218 2.00000
9 -12.7638 2.00000
10 -11.4170 2.00000
11 -11.3898 2.00000
12 -11.1952 2.00000
13 -10.4453 2.00000
14 -10.2769 2.00000
15 -10.1741 2.00000
16 -10.1336 2.00000
17 -9.9803 2.00000
18 -9.8344 2.00000
19 -9.7262 2.00000
20 -9.5853 2.00000
21 -7.6515 2.00000
22 -7.3822 2.00000
23 -7.0850 2.00000
24 -6.6388 2.00000
25 -6.4587 2.00000
26 -6.1776 2.00000
27 -5.9117 2.00000
28 -5.6893 2.00000
29 -2.7300 0.97182
30 0.0289 -0.00000
31 0.0798 -0.00000
32 0.6696 -0.00000
33 1.1747 -0.00000
34 1.2575 -0.00000
35 1.3707 -0.00000
36 1.3919 -0.00000
37 1.6491 -0.00000
38 1.6812 -0.00000
39 1.7350 -0.00000
40 2.0076 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1984 2.00000
2 -24.4146 2.00000
3 -24.2973 2.00000
4 -24.1936 2.00000
5 -16.8393 2.00000
6 -16.1729 2.00000
7 -16.0740 2.00000
8 -15.9215 2.00000
9 -12.7641 2.00000
10 -11.4179 2.00000
11 -11.3912 2.00000
12 -11.1959 2.00000
13 -10.4426 2.00000
14 -10.2758 2.00000
15 -10.1740 2.00000
16 -10.1340 2.00000
17 -9.9803 2.00000
18 -9.8358 2.00000
19 -9.7266 2.00000
20 -9.5825 2.00000
21 -7.6482 2.00000
22 -7.3855 2.00000
23 -7.0854 2.00000
24 -6.6393 2.00000
25 -6.4584 2.00000
26 -6.1783 2.00000
27 -5.9101 2.00000
28 -5.6891 2.00000
29 -2.7368 1.02972
30 -0.1646 -0.00000
31 0.3214 -0.00000
32 0.8142 -0.00000
33 1.0277 -0.00000
34 1.1676 -0.00000
35 1.2304 -0.00000
36 1.4514 -0.00000
37 1.4922 -0.00000
38 1.6721 -0.00000
39 1.7145 -0.00000
40 2.1866 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1985 2.00000
2 -24.4146 2.00000
3 -24.2973 2.00000
4 -24.1935 2.00000
5 -16.8394 2.00000
6 -16.1727 2.00000
7 -16.0740 2.00000
8 -15.9216 2.00000
9 -12.7638 2.00000
10 -11.4170 2.00000
11 -11.3908 2.00000
12 -11.1961 2.00000
13 -10.4444 2.00000
14 -10.2764 2.00000
15 -10.1702 2.00000
16 -10.1339 2.00000
17 -9.9822 2.00000
18 -9.8349 2.00000
19 -9.7278 2.00000
20 -9.5845 2.00000
21 -7.6488 2.00000
22 -7.3843 2.00000
23 -7.0852 2.00000
24 -6.6381 2.00000
25 -6.4586 2.00000
26 -6.1779 2.00000
27 -5.9110 2.00000
28 -5.6909 2.00000
29 -2.7291 0.96452
30 -0.0427 -0.00000
31 0.2268 -0.00000
32 0.7281 -0.00000
33 1.0118 -0.00000
34 1.2252 -0.00000
35 1.2523 -0.00000
36 1.4437 -0.00000
37 1.4910 -0.00000
38 1.6730 -0.00000
39 1.8096 -0.00000
40 2.0186 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1984 2.00000
2 -24.4146 2.00000
3 -24.2973 2.00000
4 -24.1935 2.00000
5 -16.8390 2.00000
6 -16.1727 2.00000
7 -16.0743 2.00000
8 -15.9218 2.00000
9 -12.7640 2.00000
10 -11.4178 2.00000
11 -11.3899 2.00000
12 -11.1951 2.00000
13 -10.4442 2.00000
14 -10.2764 2.00000
15 -10.1746 2.00000
16 -10.1338 2.00000
17 -9.9795 2.00000
18 -9.8363 2.00000
19 -9.7263 2.00000
20 -9.5829 2.00000
21 -7.6510 2.00000
22 -7.3826 2.00000
23 -7.0846 2.00000
24 -6.6389 2.00000
25 -6.4585 2.00000
26 -6.1784 2.00000
27 -5.9111 2.00000
28 -5.6883 2.00000
29 -2.7382 1.04159
30 0.1003 -0.00000
31 0.2407 -0.00000
32 0.5369 -0.00000
33 0.6653 -0.00000
34 1.1867 -0.00000
35 1.3326 -0.00000
36 1.6011 -0.00000
37 1.7100 -0.00000
38 1.7541 -0.00000
39 1.8842 -0.00000
40 2.0242 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1984 2.00000
2 -24.4146 2.00000
3 -24.2973 2.00000
4 -24.1934 2.00000
5 -16.8392 2.00000
6 -16.1729 2.00000
7 -16.0740 2.00000
8 -15.9215 2.00000
9 -12.7640 2.00000
10 -11.4179 2.00000
11 -11.3911 2.00000
12 -11.1957 2.00000
13 -10.4433 2.00000
14 -10.2758 2.00000
15 -10.1708 2.00000
16 -10.1342 2.00000
17 -9.9815 2.00000
18 -9.8371 2.00000
19 -9.7277 2.00000
20 -9.5821 2.00000
21 -7.6482 2.00000
22 -7.3849 2.00000
23 -7.0848 2.00000
24 -6.6380 2.00000
25 -6.4585 2.00000
26 -6.1786 2.00000
27 -5.9101 2.00000
28 -5.6899 2.00000
29 -2.7365 1.02711
30 0.0928 -0.00000
31 0.3359 -0.00000
32 0.4955 -0.00000
33 0.7171 -0.00000
34 0.9968 -0.00000
35 1.3349 -0.00000
36 1.4883 -0.00000
37 1.7108 -0.00000
38 1.7616 -0.00000
39 1.9042 -0.00000
40 2.0969 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1985 2.00000
2 -24.4145 2.00000
3 -24.2973 2.00000
4 -24.1935 2.00000
5 -16.8390 2.00000
6 -16.1725 2.00000
7 -16.0743 2.00000
8 -15.9219 2.00000
9 -12.7636 2.00000
10 -11.4170 2.00000
11 -11.3897 2.00000
12 -11.1951 2.00000
13 -10.4460 2.00000
14 -10.2770 2.00000
15 -10.1709 2.00000
16 -10.1335 2.00000
17 -9.9815 2.00000
18 -9.8355 2.00000
19 -9.7273 2.00000
20 -9.5850 2.00000
21 -7.6514 2.00000
22 -7.3814 2.00000
23 -7.0846 2.00000
24 -6.6379 2.00000
25 -6.4591 2.00000
26 -6.1776 2.00000
27 -5.9117 2.00000
28 -5.6903 2.00000
29 -2.7305 0.97598
30 0.2441 -0.00000
31 0.2958 -0.00000
32 0.4814 -0.00000
33 0.7057 -0.00000
34 0.8012 -0.00000
35 1.4273 -0.00000
36 1.4361 -0.00000
37 1.7746 -0.00000
38 1.7795 -0.00000
39 1.9357 -0.00000
40 2.1088 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1983 2.00000
2 -24.4141 2.00000
3 -24.2968 2.00000
4 -24.1931 2.00000
5 -16.8387 2.00000
6 -16.1725 2.00000
7 -16.0742 2.00000
8 -15.9217 2.00000
9 -12.7635 2.00000
10 -11.4176 2.00000
11 -11.3895 2.00000
12 -11.1947 2.00000
13 -10.4444 2.00000
14 -10.2761 2.00000
15 -10.1711 2.00000
16 -10.1334 2.00000
17 -9.9806 2.00000
18 -9.8372 2.00000
19 -9.7268 2.00000
20 -9.5820 2.00000
21 -7.6503 2.00000
22 -7.3816 2.00000
23 -7.0835 2.00000
24 -6.6370 2.00000
25 -6.4583 2.00000
26 -6.1778 2.00000
27 -5.9101 2.00000
28 -5.6884 2.00000
29 -2.7376 1.03616
30 0.3552 -0.00000
31 0.4171 -0.00000
32 0.5139 -0.00000
33 0.6659 -0.00000
34 0.7930 -0.00000
35 0.9217 -0.00000
36 1.2048 -0.00000
37 1.3315 -0.00000
38 1.9862 -0.00000
39 2.1094 -0.00000
40 2.1881 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.616 27.375 -0.005 -0.001 -0.001 -0.009 -0.003 -0.002
27.375 38.209 -0.007 -0.002 -0.001 -0.013 -0.004 -0.002
-0.005 -0.007 4.347 0.000 0.001 8.110 0.001 0.001
-0.001 -0.002 0.000 4.345 -0.000 0.001 8.106 -0.000
-0.001 -0.001 0.001 -0.000 4.347 0.001 -0.000 8.110
-0.009 -0.013 8.110 0.001 0.001 15.140 0.001 0.002
-0.003 -0.004 0.001 8.106 -0.000 0.001 15.133 -0.001
-0.002 -0.002 0.001 -0.000 8.110 0.002 -0.001 15.140
total augmentation occupancy for first ion, spin component: 1
12.613 -6.683 -0.154 0.093 0.038 0.057 -0.039 -0.022
-6.683 3.725 0.144 -0.034 -0.030 -0.046 0.019 0.016
-0.154 0.144 5.639 -0.179 0.156 -1.848 0.074 -0.082
0.093 -0.034 -0.179 5.607 0.270 0.074 -1.804 -0.100
0.038 -0.030 0.156 0.270 6.057 -0.081 -0.100 -1.993
0.057 -0.046 -1.848 0.074 -0.081 0.629 -0.028 0.033
-0.039 0.019 0.074 -1.804 -0.100 -0.028 0.607 0.038
-0.022 0.016 -0.082 -0.100 -1.993 0.033 0.038 0.682
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 798.78700 757.71874 250.29249 -359.36461 149.76443 -14.66898
Hartree 1479.46384 1450.80606 1101.93695 -243.08410 105.10332 -14.38600
E(xc) -233.45319 -233.31375 -233.93651 -0.21042 0.20191 0.04249
Local -2893.74143 -2820.61958 -1991.66800 588.07036 -248.27072 29.32359
n-local -115.99913 -117.03251 -120.81550 -3.87396 1.36933 0.59473
augment 21.68100 21.48432 23.52004 1.21377 -0.58391 -0.10673
Kinetic 927.36864 924.10207 955.37897 17.68828 -7.36948 -0.74085
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6457360 -4.6071238 -3.0440350 0.4393284 0.2148832 0.0582541
in kB -5.8411155 -7.3814293 -4.8770839 0.7038821 0.3442810 0.0933333
external PRESSURE = -6.0332096 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.138E+02 0.295E+02 0.484E+00 -.137E+02 -.275E+02 0.468E+00 0.205E+00 -.217E+01 -.137E+01 -.670E-02 -.566E-03 0.763E-02
-.173E+03 -.112E+03 0.103E+03 0.204E+03 0.108E+03 -.103E+03 -.312E+02 0.348E+01 0.814E+00 0.110E-02 0.101E-01 0.679E-04
-.829E+02 0.155E+03 -.209E+03 0.918E+02 -.188E+03 0.219E+03 -.894E+01 0.338E+02 -.102E+02 0.916E-03 0.286E-02 0.986E-02
0.482E+02 0.228E+03 0.780E+02 -.706E+02 -.251E+03 -.804E+02 0.224E+02 0.225E+02 0.241E+01 -.715E-03 0.298E-02 0.537E-02
0.197E+03 0.172E+03 0.183E+02 -.206E+03 -.205E+03 -.252E+02 0.935E+01 0.330E+02 0.685E+01 -.845E-02 -.290E-02 0.598E-02
0.378E+02 -.185E+03 0.113E+03 -.408E+02 0.191E+03 -.116E+03 0.295E+01 -.580E+01 0.289E+01 -.183E-03 0.367E-02 -.221E-02
-.566E+02 -.124E+03 -.175E+03 0.580E+02 0.130E+03 0.179E+03 -.142E+01 -.503E+01 -.400E+01 0.158E-02 0.530E-03 0.470E-02
-.185E+03 0.912E+02 0.767E+02 0.192E+03 -.924E+02 -.788E+02 -.715E+01 0.124E+01 0.217E+01 0.999E-02 -.213E-03 0.117E-03
0.190E+03 -.923E+02 -.314E+02 -.195E+03 0.968E+02 0.324E+02 0.514E+01 -.455E+01 -.612E+00 -.435E-02 -.684E-02 0.390E-02
-.228E+02 -.742E+02 -.882E+01 0.252E+02 0.792E+02 0.110E+02 -.231E+01 -.485E+01 -.211E+01 -.189E-03 -.885E-03 -.245E-03
0.621E+02 -.383E+02 0.103E+02 -.678E+02 0.384E+02 -.918E+01 0.559E+01 -.954E-01 -.121E+01 0.110E-03 -.119E-03 0.249E-04
-.253E+01 -.240E+02 0.777E+02 0.314E+01 0.240E+02 -.836E+02 -.530E+00 -.109E+00 0.570E+01 -.119E-03 0.264E-03 0.407E-03
0.347E+02 -.626E+02 -.257E+02 -.386E+02 0.664E+02 0.248E+02 0.389E+01 -.382E+01 0.919E+00 0.508E-03 -.829E-03 0.132E-02
-.673E+02 -.425E+02 -.147E+02 0.724E+02 0.449E+02 0.135E+02 -.497E+01 -.238E+01 0.121E+01 0.662E-04 -.485E-03 0.129E-02
-.526E+01 0.245E+01 -.779E+02 0.510E+01 -.392E+01 0.836E+02 0.165E+00 0.138E+01 -.560E+01 0.371E-03 0.331E-03 -.752E-03
-.493E+02 -.299E+02 0.511E+02 0.511E+02 0.342E+02 -.543E+02 -.179E+01 -.442E+01 0.310E+01 0.207E-02 0.262E-03 -.449E-03
-.265E+02 0.632E+02 0.430E+02 0.269E+02 -.679E+02 -.460E+02 -.374E+00 0.481E+01 0.304E+01 0.170E-02 -.318E-03 -.399E-03
-.626E+02 0.230E+02 -.404E+02 0.657E+02 -.234E+02 0.450E+02 -.322E+01 0.334E+00 -.463E+01 0.205E-02 0.157E-03 0.975E-03
0.157E+02 -.613E+02 -.431E+02 -.139E+02 0.653E+02 0.459E+02 -.187E+01 -.418E+01 -.296E+01 -.117E-02 -.974E-03 0.118E-02
0.675E+02 0.144E+02 -.357E+02 -.718E+02 -.166E+02 0.385E+02 0.442E+01 0.215E+01 -.280E+01 -.347E-03 -.122E-03 0.483E-03
0.495E+02 -.317E+02 0.537E+02 -.514E+02 0.338E+02 -.588E+02 0.185E+01 -.205E+01 0.497E+01 -.115E-02 -.101E-02 0.750E-03
0.250E+02 0.359E+02 0.381E+02 -.251E+02 -.359E+02 -.381E+02 0.646E-01 0.233E-01 -.371E-02 -.783E-03 -.726E-04 -.544E-03
-----------------------------------------------------------------------------------------------
0.776E+01 -.632E+02 0.142E+01 0.782E-13 -.128E-12 0.142E-13 -.774E+01 0.632E+02 -.144E+01 -.371E-02 0.578E-02 0.395E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23712 6.10682 4.99386 0.311076 -0.133694 -0.413069
5.81638 7.44475 4.22170 -0.151627 -0.082194 0.172451
5.89443 6.04215 6.49645 -0.047389 0.204690 0.120972
5.80719 4.72020 4.26448 -0.032076 0.109759 -0.022122
3.60993 5.96995 4.95057 -0.047466 0.240226 -0.010610
5.13964 8.57739 3.66910 0.019892 -0.179218 0.056510
6.07862 7.23166 7.27342 -0.017829 0.077543 -0.147126
7.19792 4.56833 3.90626 -0.095226 0.033505 0.074609
2.65935 7.02174 5.15747 0.024867 -0.110188 0.374281
5.58164 9.49092 4.07599 0.146820 0.180590 0.076384
4.07219 8.57808 3.91111 -0.069395 0.038012 -0.048335
5.24468 8.59023 2.57917 0.085173 -0.061728 -0.179507
5.29256 7.97997 7.07528 -0.006028 0.022008 0.070651
7.04906 7.69309 7.03723 0.058772 0.008109 0.031646
6.04688 6.96770 8.33464 0.007109 -0.090946 0.136891
7.53887 5.42456 3.30661 -0.003780 -0.029872 -0.104645
7.27223 3.63856 3.32208 0.028530 0.092868 0.036848
7.82069 4.50332 4.81220 -0.086001 -0.079945 0.019674
3.06524 7.86437 5.75620 -0.064274 -0.214158 -0.076023
1.79880 6.60285 5.70360 0.043215 0.011340 -0.052148
2.31283 7.42042 4.19515 -0.078433 -0.042818 -0.107138
4.84748 3.86059 3.07328 -0.025930 0.006110 -0.010194
-----------------------------------------------------------------------------------
total drift: 0.011952 -0.011134 0.019534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8311328625 eV
energy without entropy= -115.7747839616 energy(sigma->0) = -115.81234990
d Force = 0.2705480E-03[-0.419E-04, 0.583E-03] d Energy = 0.3286667E-03-0.581E-04
d Force = 0.1075042E+01[ 0.108E+01, 0.108E+01] d Ewald = 0.1075041E+01 0.750E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1006024E-01 (-0.3709083E+00)
number of electron 57.0000039 magnetization
augmentation part 3.0733395 magnetization
free energy = -0.115841185389E+03 energy without entropy= -0.115784835593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5874348E-02 (-0.7853540E-02)
number of electron 57.0000039 magnetization
augmentation part 3.0726102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0700
1.0700
free energy = -0.115847059738E+03 energy without entropy= -0.115790709332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.8481007E-03 (-0.2563580E-03)
number of electron 57.0000039 magnetization
augmentation part 3.0721327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
1.0214 2.0888
free energy = -0.115846211637E+03 energy without entropy= -0.115789860908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1107498E-03 (-0.1620961E-03)
number of electron 57.0000039 magnetization
augmentation part 3.0727572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
2.2790 0.9740 0.9740
free energy = -0.115846100887E+03 energy without entropy= -0.115789749934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7621535E-05 (-0.3174282E-04)
number of electron 57.0000039 magnetization
augmentation part 3.0724406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.4601 1.1582 1.1582 0.7800
free energy = -0.115846093266E+03 energy without entropy= -0.115789742150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5621291E-05 (-0.9342548E-05)
number of electron 57.0000039 magnetization
augmentation part 3.0724406 magnetization
free energy = -0.115846087644E+03 energy without entropy= -0.115789736431E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6829 2 -79.8372 3 -79.6564 4 -80.1974 5 -79.8388
6 -58.9792 7 -58.8878 8 -58.9014 9 -59.1442 10 -41.1898
11 -41.4365 12 -41.2130 13 -41.3293 14 -41.1308 15 -41.1303
16 -41.1832 17 -41.1591 18 -41.2170 19 -41.5150 20 -41.3967
21 -41.3014 22 -39.1178
E-fermi : -2.7679 XC(G=0): -2.5408 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2008 2.00000
2 -24.4042 2.00000
3 -24.3086 2.00000
4 -24.2057 2.00000
5 -16.8363 2.00000
6 -16.1807 2.00000
7 -16.0505 2.00000
8 -15.9398 2.00000
9 -12.7566 2.00000
10 -11.4352 2.00000
11 -11.3828 2.00000
12 -11.1911 2.00000
13 -10.4508 2.00000
14 -10.2657 2.00000
15 -10.1598 2.00000
16 -10.1508 2.00000
17 -9.9861 2.00000
18 -9.8265 2.00000
19 -9.7266 2.00000
20 -9.6210 2.00000
21 -7.6363 2.00000
22 -7.4056 2.00000
23 -7.0587 2.00000
24 -6.5885 2.00000
25 -6.4825 2.00000
26 -6.1524 2.00000
27 -5.9138 2.00000
28 -5.6513 2.00000
29 -2.7624 0.95355
30 -0.2728 -0.00000
31 0.6773 -0.00000
32 0.8060 -0.00000
33 0.9567 -0.00000
34 1.1016 -0.00000
35 1.2107 -0.00000
36 1.3393 -0.00000
37 1.6276 -0.00000
38 1.8821 -0.00000
39 2.0628 -0.00000
40 2.1343 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2014 2.00000
2 -24.4046 2.00000
3 -24.3090 2.00000
4 -24.2061 2.00000
5 -16.8361 2.00000
6 -16.1807 2.00000
7 -16.0513 2.00000
8 -15.9403 2.00000
9 -12.7567 2.00000
10 -11.4354 2.00000
11 -11.3822 2.00000
12 -11.1908 2.00000
13 -10.4531 2.00000
14 -10.2666 2.00000
15 -10.1603 2.00000
16 -10.1518 2.00000
17 -9.9861 2.00000
18 -9.8275 2.00000
19 -9.7271 2.00000
20 -9.6218 2.00000
21 -7.6400 2.00000
22 -7.4034 2.00000
23 -7.0587 2.00000
24 -6.5891 2.00000
25 -6.4839 2.00000
26 -6.1535 2.00000
27 -5.9154 2.00000
28 -5.6520 2.00000
29 -2.7646 0.97172
30 0.0308 -0.00000
31 0.1078 -0.00000
32 0.6903 -0.00000
33 1.1925 -0.00000
34 1.2599 -0.00000
35 1.3903 -0.00000
36 1.4061 -0.00000
37 1.6643 -0.00000
38 1.7045 -0.00000
39 1.7296 -0.00000
40 2.0213 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2012 2.00000
2 -24.4046 2.00000
3 -24.3090 2.00000
4 -24.2062 2.00000
5 -16.8363 2.00000
6 -16.1812 2.00000
7 -16.0507 2.00000
8 -15.9400 2.00000
9 -12.7571 2.00000
10 -11.4363 2.00000
11 -11.3836 2.00000
12 -11.1916 2.00000
13 -10.4498 2.00000
14 -10.2661 2.00000
15 -10.1608 2.00000
16 -10.1515 2.00000
17 -9.9865 2.00000
18 -9.8285 2.00000
19 -9.7274 2.00000
20 -9.6191 2.00000
21 -7.6363 2.00000
22 -7.4071 2.00000
23 -7.0590 2.00000
24 -6.5896 2.00000
25 -6.4837 2.00000
26 -6.1542 2.00000
27 -5.9137 2.00000
28 -5.6518 2.00000
29 -2.7713 1.02889
30 -0.1410 -0.00000
31 0.3237 -0.00000
32 0.8305 -0.00000
33 1.0391 -0.00000
34 1.1843 -0.00000
35 1.2459 -0.00000
36 1.4532 -0.00000
37 1.5138 -0.00000
38 1.6719 -0.00000
39 1.7195 -0.00000
40 2.1907 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2013 2.00000
2 -24.4046 2.00000
3 -24.3090 2.00000
4 -24.2061 2.00000
5 -16.8364 2.00000
6 -16.1809 2.00000
7 -16.0507 2.00000
8 -15.9402 2.00000
9 -12.7567 2.00000
10 -11.4357 2.00000
11 -11.3829 2.00000
12 -11.1918 2.00000
13 -10.4519 2.00000
14 -10.2661 2.00000
15 -10.1581 2.00000
16 -10.1507 2.00000
17 -9.9877 2.00000
18 -9.8273 2.00000
19 -9.7294 2.00000
20 -9.6212 2.00000
21 -7.6372 2.00000
22 -7.4056 2.00000
23 -7.0588 2.00000
24 -6.5885 2.00000
25 -6.4835 2.00000
26 -6.1537 2.00000
27 -5.9153 2.00000
28 -5.6533 2.00000
29 -2.7639 0.96568
30 -0.0236 -0.00000
31 0.2371 -0.00000
32 0.7585 -0.00000
33 1.0130 -0.00000
34 1.2186 -0.00000
35 1.2716 -0.00000
36 1.4443 -0.00000
37 1.5112 -0.00000
38 1.6847 -0.00000
39 1.8351 -0.00000
40 2.0495 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2012 2.00000
2 -24.4047 2.00000
3 -24.3090 2.00000
4 -24.2061 2.00000
5 -16.8360 2.00000
6 -16.1809 2.00000
7 -16.0512 2.00000
8 -15.9402 2.00000
9 -12.7569 2.00000
10 -11.4359 2.00000
11 -11.3826 2.00000
12 -11.1907 2.00000
13 -10.4517 2.00000
14 -10.2666 2.00000
15 -10.1608 2.00000
16 -10.1518 2.00000
17 -9.9857 2.00000
18 -9.8290 2.00000
19 -9.7274 2.00000
20 -9.6192 2.00000
21 -7.6393 2.00000
22 -7.4040 2.00000
23 -7.0582 2.00000
24 -6.5891 2.00000
25 -6.4838 2.00000
26 -6.1543 2.00000
27 -5.9146 2.00000
28 -5.6511 2.00000
29 -2.7727 1.04029
30 0.1202 -0.00000
31 0.2573 -0.00000
32 0.5412 -0.00000
33 0.6799 -0.00000
34 1.2047 -0.00000
35 1.3440 -0.00000
36 1.6158 -0.00000
37 1.7079 -0.00000
38 1.7861 -0.00000
39 1.8938 -0.00000
40 2.0344 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2012 2.00000
2 -24.4047 2.00000
3 -24.3090 2.00000
4 -24.2060 2.00000
5 -16.8362 2.00000
6 -16.1811 2.00000
7 -16.0507 2.00000
8 -15.9401 2.00000
9 -12.7570 2.00000
10 -11.4364 2.00000
11 -11.3835 2.00000
12 -11.1915 2.00000
13 -10.4505 2.00000
14 -10.2660 2.00000
15 -10.1586 2.00000
16 -10.1508 2.00000
17 -9.9875 2.00000
18 -9.8292 2.00000
19 -9.7295 2.00000
20 -9.6185 2.00000
21 -7.6364 2.00000
22 -7.4064 2.00000
23 -7.0584 2.00000
24 -6.5885 2.00000
25 -6.4834 2.00000
26 -6.1544 2.00000
27 -5.9141 2.00000
28 -5.6525 2.00000
29 -2.7711 1.02731
30 0.1187 -0.00000
31 0.3516 -0.00000
32 0.5134 -0.00000
33 0.7025 -0.00000
34 1.0177 -0.00000
35 1.3431 -0.00000
36 1.5041 -0.00000
37 1.7154 -0.00000
38 1.7633 -0.00000
39 1.9336 -0.00000
40 2.1142 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2013 2.00000
2 -24.4046 2.00000
3 -24.3090 2.00000
4 -24.2061 2.00000
5 -16.8360 2.00000
6 -16.1807 2.00000
7 -16.0512 2.00000
8 -15.9404 2.00000
9 -12.7565 2.00000
10 -11.4354 2.00000
11 -11.3821 2.00000
12 -11.1908 2.00000
13 -10.4537 2.00000
14 -10.2666 2.00000
15 -10.1578 2.00000
16 -10.1510 2.00000
17 -9.9870 2.00000
18 -9.8280 2.00000
19 -9.7293 2.00000
20 -9.6213 2.00000
21 -7.6399 2.00000
22 -7.4025 2.00000
23 -7.0581 2.00000
24 -6.5884 2.00000
25 -6.4840 2.00000
26 -6.1535 2.00000
27 -5.9158 2.00000
28 -5.6529 2.00000
29 -2.7652 0.97667
30 0.2535 -0.00000
31 0.3194 -0.00000
32 0.4787 -0.00000
33 0.7351 -0.00000
34 0.8254 -0.00000
35 1.4374 -0.00000
36 1.4623 -0.00000
37 1.7713 -0.00000
38 1.7799 -0.00000
39 1.9447 -0.00000
40 2.1268 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2011 2.00000
2 -24.4042 2.00000
3 -24.3085 2.00000
4 -24.2057 2.00000
5 -16.8357 2.00000
6 -16.1808 2.00000
7 -16.0510 2.00000
8 -15.9402 2.00000
9 -12.7564 2.00000
10 -11.4357 2.00000
11 -11.3822 2.00000
12 -11.1903 2.00000
13 -10.4519 2.00000
14 -10.2662 2.00000
15 -10.1579 2.00000
16 -10.1508 2.00000
17 -9.9866 2.00000
18 -9.8293 2.00000
19 -9.7290 2.00000
20 -9.6181 2.00000
21 -7.6387 2.00000
22 -7.4030 2.00000
23 -7.0571 2.00000
24 -6.5874 2.00000
25 -6.4832 2.00000
26 -6.1536 2.00000
27 -5.9141 2.00000
28 -5.6511 2.00000
29 -2.7722 1.03589
30 0.3751 -0.00000
31 0.4411 -0.00000
32 0.5253 -0.00000
33 0.6646 -0.00000
34 0.8132 -0.00000
35 0.9404 -0.00000
36 1.2063 -0.00000
37 1.3457 -0.00000
38 1.9975 -0.00000
39 2.1334 -0.00000
40 2.1778 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.615 27.373 -0.005 -0.002 -0.000 -0.010 -0.003 -0.000
27.373 38.206 -0.007 -0.002 -0.000 -0.013 -0.005 -0.001
-0.005 -0.007 4.347 0.000 0.001 8.110 0.001 0.001
-0.002 -0.002 0.000 4.345 -0.000 0.001 8.106 -0.001
-0.000 -0.000 0.001 -0.000 4.347 0.001 -0.001 8.110
-0.010 -0.013 8.110 0.001 0.001 15.140 0.001 0.002
-0.003 -0.005 0.001 8.106 -0.001 0.001 15.132 -0.001
-0.000 -0.001 0.001 -0.001 8.110 0.002 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.660 -6.712 -0.161 -0.016 0.079 0.061 0.003 -0.038
-6.712 3.741 0.146 0.030 -0.054 -0.047 -0.005 0.026
-0.161 0.146 5.784 -0.145 0.140 -1.903 0.061 -0.076
-0.016 0.030 -0.145 5.577 0.224 0.061 -1.793 -0.084
0.079 -0.054 0.140 0.224 5.995 -0.076 -0.083 -1.970
0.061 -0.047 -1.903 0.061 -0.076 0.649 -0.023 0.032
0.003 -0.005 0.061 -1.793 -0.083 -0.023 0.602 0.031
-0.038 0.026 -0.076 -0.084 -1.970 0.032 0.031 0.673
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 797.05254 757.55432 252.32247 -357.09083 153.46254 -15.75579
Hartree 1479.67467 1448.03261 1104.69677 -240.63842 106.53492 -14.15066
E(xc) -233.50767 -233.38679 -233.98330 -0.21358 0.20433 0.05064
Local -2892.13810 -2817.39593 -1996.66008 583.36604 -253.08238 29.85823
n-local -116.28667 -116.99476 -120.98508 -3.91882 1.43439 0.43916
augment 21.71855 21.50700 23.53470 1.21198 -0.60042 -0.08770
Kinetic 927.57398 924.74953 955.38788 17.72536 -7.52103 -0.54045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6651800 -3.6864887 -3.4391033 0.4417274 0.4323511 -0.1865644
in kB -5.8722683 -5.9064086 -5.5100533 0.7077256 0.6927031 -0.2989093
external PRESSURE = -5.7629101 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.295E+02 -.245E-01 -.131E+02 -.275E+02 0.838E+00 -.250E-01 -.204E+01 -.905E+00 0.895E-02 -.108E-01 -.891E-03
-.172E+03 -.113E+03 0.101E+03 0.203E+03 0.109E+03 -.101E+03 -.309E+02 0.327E+01 0.228E+00 0.929E-02 -.701E-02 -.334E-02
-.823E+02 0.155E+03 -.207E+03 0.908E+02 -.189E+03 0.217E+03 -.859E+01 0.338E+02 -.100E+02 0.150E-01 -.477E-02 0.162E-02
0.471E+02 0.230E+03 0.787E+02 -.689E+02 -.253E+03 -.815E+02 0.221E+02 0.228E+02 0.261E+01 -.708E-03 0.441E-02 -.117E-02
0.195E+03 0.171E+03 0.204E+02 -.203E+03 -.204E+03 -.279E+02 0.870E+01 0.327E+02 0.749E+01 0.233E-02 -.677E-02 -.141E-01
0.378E+02 -.186E+03 0.114E+03 -.407E+02 0.191E+03 -.117E+03 0.303E+01 -.576E+01 0.293E+01 0.136E-01 0.187E-02 -.904E-02
-.568E+02 -.126E+03 -.176E+03 0.582E+02 0.131E+03 0.180E+03 -.138E+01 -.514E+01 -.379E+01 0.548E-02 -.158E-01 -.907E-02
-.183E+03 0.910E+02 0.761E+02 0.190E+03 -.922E+02 -.781E+02 -.725E+01 0.123E+01 0.211E+01 0.143E-01 -.661E-02 -.542E-02
0.191E+03 -.920E+02 -.330E+02 -.196E+03 0.966E+02 0.337E+02 0.520E+01 -.439E+01 -.105E+01 -.645E-02 -.171E-01 0.734E-02
-.231E+02 -.738E+02 -.852E+01 0.254E+02 0.786E+02 0.106E+02 -.231E+01 -.476E+01 -.206E+01 0.291E-02 0.224E-02 -.168E-02
0.623E+02 -.384E+02 0.105E+02 -.681E+02 0.386E+02 -.939E+01 0.560E+01 -.137E+00 -.118E+01 0.808E-03 0.942E-03 -.166E-02
-.314E+01 -.238E+02 0.775E+02 0.377E+01 0.238E+02 -.833E+02 -.582E+00 -.105E+00 0.565E+01 0.271E-02 0.393E-03 -.124E-02
0.351E+02 -.627E+02 -.259E+02 -.392E+02 0.666E+02 0.251E+02 0.397E+01 -.385E+01 0.891E+00 0.912E-03 -.687E-03 -.289E-03
-.676E+02 -.424E+02 -.150E+02 0.728E+02 0.448E+02 0.138E+02 -.502E+01 -.236E+01 0.117E+01 0.205E-02 -.142E-02 -.919E-03
-.543E+01 0.260E+01 -.776E+02 0.528E+01 -.401E+01 0.831E+02 0.142E+00 0.137E+01 -.549E+01 0.143E-02 -.238E-02 0.126E-02
-.490E+02 -.298E+02 0.513E+02 0.508E+02 0.342E+02 -.545E+02 -.176E+01 -.443E+01 0.315E+01 0.114E-02 -.241E-02 -.530E-03
-.265E+02 0.631E+02 0.429E+02 0.269E+02 -.679E+02 -.460E+02 -.401E+00 0.483E+01 0.306E+01 0.178E-02 0.516E-03 -.164E-03
-.622E+02 0.234E+02 -.408E+02 0.654E+02 -.239E+02 0.456E+02 -.321E+01 0.376E+00 -.472E+01 0.605E-03 -.144E-02 -.198E-02
0.157E+02 -.616E+02 -.431E+02 -.138E+02 0.658E+02 0.462E+02 -.191E+01 -.426E+01 -.299E+01 -.123E-02 -.175E-02 0.115E-02
0.680E+02 0.151E+02 -.358E+02 -.729E+02 -.175E+02 0.389E+02 0.458E+01 0.224E+01 -.285E+01 -.855E-03 -.227E-02 -.972E-04
0.495E+02 -.315E+02 0.533E+02 -.513E+02 0.333E+02 -.579E+02 0.181E+01 -.196E+01 0.483E+01 -.242E-02 -.214E-02 -.107E-02
0.248E+02 0.358E+02 0.379E+02 -.249E+02 -.358E+02 -.379E+02 0.631E-01 0.208E-01 -.686E-02 0.167E-02 -.724E-03 -.937E-03
-----------------------------------------------------------------------------------------------
0.802E+01 -.634E+02 0.969E+00 -.355E-14 -.639E-13 -.782E-13 -.808E+01 0.635E+02 -.923E+00 0.734E-01 -.737E-01 -.422E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24190 6.10923 4.98715 0.054320 -0.014498 -0.092672
5.81269 7.45044 4.22543 -0.051609 -0.054494 0.113176
5.89505 6.05265 6.49818 -0.109814 0.029190 -0.133399
5.79940 4.72472 4.26543 0.254319 -0.091861 -0.180178
3.61050 5.97633 4.94565 0.133085 0.070349 0.015716
5.14571 8.58041 3.66345 0.130595 0.019666 0.017761
6.07950 7.23604 7.27209 0.016228 -0.011772 0.198843
7.19872 4.56823 3.90633 -0.348393 0.071276 0.075301
2.65308 7.01034 5.17047 0.143144 0.146503 -0.285659
5.59596 9.49732 4.06917 0.050774 0.038409 0.019202
4.07762 8.58929 3.89960 -0.102004 0.031746 -0.040795
5.26105 8.59155 2.57159 0.056880 -0.077579 -0.090785
5.29222 7.97898 7.08190 -0.063480 0.136902 0.040692
7.05151 7.69282 7.04496 0.109018 0.081110 -0.013304
6.05079 6.96768 8.33901 -0.002108 -0.038768 -0.036526
7.53329 5.42291 3.30276 0.035390 -0.006654 -0.071140
7.27585 3.64050 3.32304 -0.020134 0.035969 0.012138
7.81054 4.49803 4.81484 -0.003136 -0.040333 0.081684
3.05649 7.85107 5.76209 -0.026416 -0.067335 0.032767
1.80085 6.59082 5.70415 -0.230368 -0.170475 0.180579
2.29801 7.41033 4.19999 0.001546 -0.092897 0.166438
4.84295 3.85797 3.06857 -0.027836 0.005546 -0.009839
-----------------------------------------------------------------------------------
total drift: 0.007552 -0.003592 0.003390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8460876444 eV
energy without entropy= -115.7897364310 energy(sigma->0) = -115.82730391
d Force = 0.1490274E-01[ 0.112E-02, 0.287E-01] d Energy = 0.1495478E-01-0.520E-04
d Force =-0.1306959E+00[-0.925E-01,-0.169E+00] d Ewald =-0.1310952E+00 0.399E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014955 1 .order -0.014903 -0.028688 -0.001118
(g-gl).g = 0.479E-01 g.g = 0.471E-01 gl.gl = 0.884E-01
g(Force) = 0.471E-01 g(Stress)= 0.000E+00 ortho =-0.622E-03
gamma = 0.54219
trial = 0.61365
opt step = 0.63824 (harmonic = 0.63853) maximal distance =0.01702132
next E = -115.846110 (d E = -0.01498)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1025339E-04 (-0.6079143E-03)
number of electron 57.0000040 magnetization
augmentation part 3.0726085 magnetization
free energy = -0.115846103519E+03 energy without entropy= -0.115789752316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1433100E-04 (-0.1338969E-04)
number of electron 57.0000040 magnetization
augmentation part 3.0725932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
1.1982
free energy = -0.115846117850E+03 energy without entropy= -0.115789766622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.5238843E-05 (-0.4979311E-06)
number of electron 57.0000040 magnetization
augmentation part 3.0725932 magnetization
free energy = -0.115846123089E+03 energy without entropy= -0.115789771813E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6822 2 -79.8362 3 -79.6594 4 -80.1970 5 -79.8370
6 -58.9781 7 -58.8851 8 -58.9040 9 -59.1417 10 -41.1869
11 -41.4330 12 -41.2118 13 -41.3276 14 -41.1292 15 -41.1243
16 -41.1875 17 -41.1640 18 -41.2222 19 -41.5131 20 -41.4015
21 -41.2920 22 -39.1195
E-fermi : -2.7700 XC(G=0): -2.5359 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2008 2.00000
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3 -24.3087 2.00000
4 -24.2069 2.00000
5 -16.8356 2.00000
6 -16.1803 2.00000
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8 -15.9405 2.00000
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10 -11.4352 2.00000
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12 -11.1909 2.00000
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20 -9.6214 2.00000
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25 -6.4834 2.00000
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27 -5.9135 2.00000
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29 -2.7645 0.95356
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38 1.8840 -0.00000
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40 2.1390 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2015 2.00000
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3 -24.3091 2.00000
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24 -6.5870 2.00000
25 -6.4848 2.00000
26 -6.1518 2.00000
27 -5.9151 2.00000
28 -5.6504 2.00000
29 -2.7667 0.97169
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32 0.6916 -0.00000
33 1.1943 -0.00000
34 1.2615 -0.00000
35 1.3921 -0.00000
36 1.4096 -0.00000
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39 1.7319 -0.00000
40 2.0226 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2013 2.00000
2 -24.4039 2.00000
3 -24.3091 2.00000
4 -24.2074 2.00000
5 -16.8357 2.00000
6 -16.1808 2.00000
7 -16.0493 2.00000
8 -15.9406 2.00000
9 -12.7561 2.00000
10 -11.4362 2.00000
11 -11.3828 2.00000
12 -11.1914 2.00000
13 -10.4498 2.00000
14 -10.2655 2.00000
15 -10.1600 2.00000
16 -10.1517 2.00000
17 -9.9867 2.00000
18 -9.8277 2.00000
19 -9.7269 2.00000
20 -9.6196 2.00000
21 -7.6357 2.00000
22 -7.4079 2.00000
23 -7.0576 2.00000
24 -6.5876 2.00000
25 -6.4846 2.00000
26 -6.1525 2.00000
27 -5.9134 2.00000
28 -5.6502 2.00000
29 -2.7734 1.02887
30 -0.1382 -0.00000
31 0.3267 -0.00000
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33 1.0410 -0.00000
34 1.1848 -0.00000
35 1.2478 -0.00000
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38 1.6745 -0.00000
39 1.7224 -0.00000
40 2.1938 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2014 2.00000
2 -24.4039 2.00000
3 -24.3091 2.00000
4 -24.2073 2.00000
5 -16.8357 2.00000
6 -16.1806 2.00000
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8 -15.9408 2.00000
9 -12.7558 2.00000
10 -11.4357 2.00000
11 -11.3822 2.00000
12 -11.1916 2.00000
13 -10.4518 2.00000
14 -10.2654 2.00000
15 -10.1579 2.00000
16 -10.1504 2.00000
17 -9.9879 2.00000
18 -9.8265 2.00000
19 -9.7290 2.00000
20 -9.6216 2.00000
21 -7.6366 2.00000
22 -7.4065 2.00000
23 -7.0574 2.00000
24 -6.5865 2.00000
25 -6.4843 2.00000
26 -6.1520 2.00000
27 -5.9150 2.00000
28 -5.6518 2.00000
29 -2.7660 0.96573
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34 1.2196 -0.00000
35 1.2746 -0.00000
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38 1.6901 -0.00000
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40 2.0542 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2012 2.00000
2 -24.4040 2.00000
3 -24.3091 2.00000
4 -24.2073 2.00000
5 -16.8354 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2013 2.00000
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4 -24.2072 2.00000
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10 -11.4364 2.00000
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24 -6.5866 2.00000
25 -6.4843 2.00000
26 -6.1527 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2013 2.00000
2 -24.4039 2.00000
3 -24.3091 2.00000
4 -24.2072 2.00000
5 -16.8354 2.00000
6 -16.1804 2.00000
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10 -11.4354 2.00000
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12 -11.1906 2.00000
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25 -6.4849 2.00000
26 -6.1518 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2012 2.00000
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3 -24.3086 2.00000
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26 -6.1519 2.00000
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40 2.1777 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.614 27.373 -0.005 -0.002 -0.000 -0.010 -0.003 -0.000
27.373 38.206 -0.007 -0.003 -0.000 -0.014 -0.005 -0.000
-0.005 -0.007 4.347 0.000 0.001 8.110 0.001 0.001
-0.002 -0.003 0.000 4.345 -0.000 0.001 8.106 -0.001
-0.000 -0.000 0.001 -0.000 4.347 0.001 -0.001 8.110
-0.010 -0.014 8.110 0.001 0.001 15.140 0.001 0.002
-0.003 -0.005 0.001 8.106 -0.001 0.001 15.132 -0.001
-0.000 -0.000 0.001 -0.001 8.110 0.002 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.661 -6.712 -0.162 -0.018 0.080 0.061 0.004 -0.039
-6.712 3.741 0.147 0.031 -0.054 -0.048 -0.006 0.026
-0.162 0.147 5.789 -0.144 0.139 -1.905 0.061 -0.076
-0.018 0.031 -0.144 5.576 0.223 0.060 -1.793 -0.083
0.080 -0.054 0.139 0.223 5.992 -0.076 -0.083 -1.969
0.061 -0.048 -1.905 0.060 -0.076 0.650 -0.023 0.031
0.004 -0.006 0.061 -1.793 -0.083 -0.023 0.602 0.031
-0.039 0.026 -0.076 -0.083 -1.969 0.031 0.031 0.673
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 796.98207 757.54531 252.40559 -356.99472 153.60959 -15.80143
Hartree 1479.68894 1447.91570 1104.82026 -240.53481 106.59819 -14.14307
E(xc) -233.50949 -233.38962 -233.98467 -0.21364 0.20439 0.05104
Local -2892.07265 -2817.25217 -1996.86955 583.16715 -253.28233 29.88223
n-local -116.30011 -116.99385 -120.99430 -3.92057 1.43730 0.43206
augment 21.72151 21.50947 23.53669 1.21177 -0.60121 -0.08692
Kinetic 927.59044 924.77991 955.39612 17.72599 -7.53116 -0.53082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6517541 -3.6377045 -3.4423374 0.4411623 0.4347724 -0.1969144
in kB -5.8507576 -5.8282477 -5.5152350 0.7068202 0.6965825 -0.3154918
external PRESSURE = -5.7314135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.295E+02 -.456E-01 -.131E+02 -.275E+02 0.852E+00 -.338E-01 -.203E+01 -.879E+00 0.682E-02 -.672E-02 -.463E-02
-.172E+03 -.113E+03 0.101E+03 0.203E+03 0.109E+03 -.101E+03 -.309E+02 0.326E+01 0.204E+00 0.129E-01 -.107E-01 -.106E-01
-.823E+02 0.155E+03 -.207E+03 0.908E+02 -.189E+03 0.217E+03 -.858E+01 0.338E+02 -.999E+01 0.779E-02 -.177E-01 -.919E-02
0.470E+02 0.230E+03 0.788E+02 -.688E+02 -.253E+03 -.816E+02 0.221E+02 0.228E+02 0.262E+01 0.178E-01 -.118E-01 -.844E-02
0.195E+03 0.171E+03 0.205E+02 -.203E+03 -.204E+03 -.280E+02 0.868E+01 0.327E+02 0.752E+01 0.338E-02 -.139E-01 -.926E-03
0.378E+02 -.186E+03 0.114E+03 -.407E+02 0.191E+03 -.117E+03 0.303E+01 -.576E+01 0.294E+01 0.399E-02 -.118E-02 -.143E-02
-.569E+02 -.126E+03 -.176E+03 0.582E+02 0.131E+03 0.180E+03 -.137E+01 -.515E+01 -.378E+01 0.410E-02 -.567E-02 -.144E-02
-.183E+03 0.910E+02 0.761E+02 0.190E+03 -.922E+02 -.781E+02 -.725E+01 0.123E+01 0.210E+01 0.498E-02 -.359E-02 -.363E-02
0.191E+03 -.920E+02 -.330E+02 -.196E+03 0.966E+02 0.338E+02 0.520E+01 -.439E+01 -.107E+01 -.338E-03 -.227E-02 -.427E-02
-.231E+02 -.737E+02 -.851E+01 0.254E+02 0.785E+02 0.106E+02 -.231E+01 -.476E+01 -.206E+01 0.849E-03 0.786E-03 -.388E-03
0.624E+02 -.384E+02 0.105E+02 -.681E+02 0.386E+02 -.940E+01 0.560E+01 -.139E+00 -.118E+01 0.670E-03 -.114E-03 -.307E-03
-.316E+01 -.238E+02 0.775E+02 0.380E+01 0.238E+02 -.832E+02 -.583E+00 -.105E+00 0.565E+01 0.821E-03 -.231E-03 -.180E-03
0.351E+02 -.627E+02 -.259E+02 -.392E+02 0.666E+02 0.251E+02 0.397E+01 -.385E+01 0.890E+00 0.345E-03 -.520E-04 -.422E-03
-.676E+02 -.424E+02 -.150E+02 0.728E+02 0.448E+02 0.138E+02 -.502E+01 -.236E+01 0.117E+01 0.157E-02 -.656E-03 -.795E-03
-.544E+01 0.261E+01 -.776E+02 0.529E+01 -.401E+01 0.830E+02 0.141E+00 0.137E+01 -.548E+01 0.872E-03 -.148E-02 0.907E-03
-.490E+02 -.298E+02 0.513E+02 0.507E+02 0.342E+02 -.545E+02 -.176E+01 -.443E+01 0.315E+01 0.617E-03 -.177E-02 -.396E-04
-.265E+02 0.631E+02 0.429E+02 0.269E+02 -.679E+02 -.460E+02 -.402E+00 0.483E+01 0.306E+01 0.748E-03 0.560E-03 -.272E-04
-.622E+02 0.235E+02 -.408E+02 0.654E+02 -.239E+02 0.456E+02 -.321E+01 0.378E+00 -.472E+01 0.513E-03 -.799E-03 -.164E-02
0.156E+02 -.616E+02 -.431E+02 -.138E+02 0.658E+02 0.462E+02 -.191E+01 -.426E+01 -.299E+01 0.120E-03 0.455E-03 -.591E-03
0.681E+02 0.151E+02 -.358E+02 -.729E+02 -.175E+02 0.389E+02 0.459E+01 0.225E+01 -.285E+01 -.180E-02 -.127E-02 -.314E-04
0.495E+02 -.314E+02 0.533E+02 -.513E+02 0.333E+02 -.579E+02 0.181E+01 -.196E+01 0.483E+01 -.231E-03 -.340E-03 -.955E-03
0.248E+02 0.358E+02 0.379E+02 -.249E+02 -.358E+02 -.379E+02 0.631E-01 0.207E-01 -.700E-02 0.160E-02 -.409E-03 -.400E-03
-----------------------------------------------------------------------------------------------
0.803E+01 -.634E+02 0.959E+00 0.139E-12 0.249E-12 0.107E-12 -.809E+01 0.635E+02 -.903E+00 0.681E-01 -.788E-01 -.494E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24209 6.10932 4.98688 0.042129 -0.007468 -0.077345
5.81255 7.45066 4.22558 -0.046915 -0.054160 0.110885
5.89508 6.05307 6.49824 -0.113168 0.025681 -0.143727
5.79909 4.72490 4.26547 0.266619 -0.101229 -0.186404
3.61053 5.97659 4.94545 0.141634 0.063550 0.017073
5.14596 8.58053 3.66322 0.134620 0.027530 0.015595
6.07954 7.23621 7.27203 0.017581 -0.014895 0.212226
7.19876 4.56823 3.90633 -0.358540 0.072421 0.075491
2.65283 7.00988 5.17099 0.147985 0.156136 -0.310153
5.59653 9.49758 4.06889 0.047442 0.033174 0.017014
4.07784 8.58974 3.89914 -0.104493 0.031463 -0.040599
5.26170 8.59161 2.57129 0.055996 -0.078461 -0.087886
5.29220 7.97894 7.08217 -0.065881 0.141150 0.039131
7.05161 7.69281 7.04527 0.110924 0.083668 -0.015365
6.05095 6.96768 8.33918 -0.002566 -0.037029 -0.042991
7.53307 5.42284 3.30260 0.037104 -0.005966 -0.070052
7.27600 3.64058 3.32308 -0.021872 0.033428 0.010967
7.81013 4.49781 4.81495 -0.000026 -0.038997 0.083655
3.05614 7.85054 5.76232 -0.025243 -0.062578 0.036997
1.80093 6.59034 5.70418 -0.239632 -0.177759 0.188922
2.29741 7.40993 4.20019 0.004301 -0.094947 0.176562
4.84277 3.85787 3.06838 -0.027998 0.005288 -0.009995
-----------------------------------------------------------------------------------
total drift: 0.007893 0.001498 0.006865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8461230889 eV
energy without entropy= -115.7897718131 energy(sigma->0) = -115.82733933
d Force = 0.2405998E-04[ 0.333E-05, 0.448E-04] d Energy = 0.3544452E-04-0.114E-04
d Force =-0.3645151E-02[-0.358E-02,-0.371E-02] d Ewald =-0.3645294E-02 0.143E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9882090E-02 (-0.3179730E+00)
number of electron 57.0000035 magnetization
augmentation part 3.0776688 magnetization
free energy = -0.115855999940E+03 energy without entropy= -0.115799646437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4859473E-02 (-0.7173593E-02)
number of electron 57.0000035 magnetization
augmentation part 3.0794416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
0.9946
free energy = -0.115860859413E+03 energy without entropy= -0.115804505182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.7516180E-03 (-0.2836484E-03)
number of electron 57.0000035 magnetization
augmentation part 3.0784535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
0.9665 1.9924
free energy = -0.115860107795E+03 energy without entropy= -0.115803753836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5936496E-04 (-0.1820050E-03)
number of electron 57.0000035 magnetization
augmentation part 3.0789721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
2.2380 0.9332 0.9332
free energy = -0.115860048430E+03 energy without entropy= -0.115803694483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2751308E-04 (-0.2864451E-04)
number of electron 57.0000035 magnetization
augmentation part 3.0787355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3648
2.4324 0.8162 1.1053 1.1053
free energy = -0.115860020917E+03 energy without entropy= -0.115803666679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6535114E-05 (-0.1211469E-04)
number of electron 57.0000035 magnetization
augmentation part 3.0787384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
2.4233 1.0226 1.0226 1.0266 1.0266
free energy = -0.115860027452E+03 energy without entropy= -0.115803673096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1613923E-05 (-0.1537149E-05)
number of electron 57.0000035 magnetization
augmentation part 3.0787384 magnetization
free energy = -0.115860029066E+03 energy without entropy= -0.115803674752E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6788 2 -79.8680 3 -79.6329 4 -80.2508 5 -79.8110
6 -59.0137 7 -58.8796 8 -58.9105 9 -59.1144 10 -41.1648
11 -41.3800 12 -41.1766 13 -41.2892 14 -41.0949 15 -41.1323
16 -41.1557 17 -41.1421 18 -41.1858 19 -41.5382 20 -41.2837
21 -41.3100 22 -39.1459
E-fermi : -2.8070 XC(G=0): -2.5214 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2470 2.00000
2 -24.4883 2.00000
3 -24.3268 2.00000
4 -24.2028 2.00000
5 -16.8393 2.00000
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35 1.2230 -0.00000
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37 1.6693 -0.00000
38 1.8990 -0.00000
39 2.0768 -0.00000
40 2.1513 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2476 2.00000
2 -24.4886 2.00000
3 -24.3272 2.00000
4 -24.2031 2.00000
5 -16.8392 2.00000
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14 -10.2964 2.00000
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18 -9.8398 2.00000
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21 -7.6021 2.00000
22 -7.3742 2.00000
23 -7.0452 2.00000
24 -6.5675 2.00000
25 -6.4833 2.00000
26 -6.1268 2.00000
27 -5.9239 2.00000
28 -5.6297 2.00000
29 -2.8037 0.97201
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31 0.1270 -0.00000
32 0.7183 -0.00000
33 1.2007 -0.00000
34 1.2717 -0.00000
35 1.3981 -0.00000
36 1.4197 -0.00000
37 1.6874 -0.00000
38 1.7245 -0.00000
39 1.7439 -0.00000
40 2.0402 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2474 2.00000
2 -24.4886 2.00000
3 -24.3273 2.00000
4 -24.2032 2.00000
5 -16.8394 2.00000
6 -16.1795 2.00000
7 -16.0290 2.00000
8 -15.9247 2.00000
9 -12.7594 2.00000
10 -11.4647 2.00000
11 -11.3888 2.00000
12 -11.2047 2.00000
13 -10.4454 2.00000
14 -10.2961 2.00000
15 -10.1777 2.00000
16 -10.1584 2.00000
17 -10.0079 2.00000
18 -9.8405 2.00000
19 -9.7318 2.00000
20 -9.6122 2.00000
21 -7.5981 2.00000
22 -7.3782 2.00000
23 -7.0455 2.00000
24 -6.5681 2.00000
25 -6.4831 2.00000
26 -6.1276 2.00000
27 -5.9221 2.00000
28 -5.6296 2.00000
29 -2.8103 1.02818
30 -0.1289 -0.00000
31 0.3390 -0.00000
32 0.8649 -0.00000
33 1.0489 -0.00000
34 1.1885 -0.00000
35 1.2570 -0.00000
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38 1.6774 -0.00000
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40 2.2034 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2475 2.00000
2 -24.4886 2.00000
3 -24.3272 2.00000
4 -24.2031 2.00000
5 -16.8395 2.00000
6 -16.1792 2.00000
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9 -12.7590 2.00000
10 -11.4643 2.00000
11 -11.3880 2.00000
12 -11.2050 2.00000
13 -10.4475 2.00000
14 -10.2960 2.00000
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21 -7.5991 2.00000
22 -7.3766 2.00000
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24 -6.5670 2.00000
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26 -6.1270 2.00000
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28 -5.6309 2.00000
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34 1.2228 -0.00000
35 1.2835 -0.00000
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40 2.0852 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2474 2.00000
2 -24.4888 2.00000
3 -24.3271 2.00000
4 -24.2032 2.00000
5 -16.8391 2.00000
6 -16.1793 2.00000
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24 -6.5676 2.00000
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35 1.3568 -0.00000
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39 1.9033 -0.00000
40 2.0587 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2474 2.00000
2 -24.4888 2.00000
3 -24.3272 2.00000
4 -24.2031 2.00000
5 -16.8393 2.00000
6 -16.1795 2.00000
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24 -6.5671 2.00000
25 -6.4827 2.00000
26 -6.1277 2.00000
27 -5.9229 2.00000
28 -5.6303 2.00000
29 -2.8102 1.02714
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40 2.1301 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4886 2.00000
3 -24.3272 2.00000
4 -24.2031 2.00000
5 -16.8391 2.00000
6 -16.1791 2.00000
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10 -11.4639 2.00000
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14 -10.2964 2.00000
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25 -6.4833 2.00000
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27 -5.9246 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.3267 2.00000
4 -24.2027 2.00000
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10 -11.4641 2.00000
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22 -7.3739 2.00000
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24 -6.5659 2.00000
25 -6.4825 2.00000
26 -6.1268 2.00000
27 -5.9229 2.00000
28 -5.6289 2.00000
29 -2.8112 1.03508
30 0.3866 -0.00000
31 0.4616 -0.00000
32 0.5178 -0.00000
33 0.6862 -0.00000
34 0.8310 -0.00000
35 0.9633 -0.00000
36 1.2175 -0.00000
37 1.3764 -0.00000
38 2.0258 -0.00000
39 2.1539 -0.00000
40 2.2176 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.615 27.374 -0.006 -0.003 0.001 -0.011 -0.005 0.001
27.374 38.206 -0.008 -0.004 0.001 -0.015 -0.007 0.002
-0.006 -0.008 4.347 0.000 0.001 8.111 0.000 0.001
-0.003 -0.004 0.000 4.345 -0.000 0.000 8.106 -0.001
0.001 0.001 0.001 -0.000 4.347 0.001 -0.001 8.110
-0.011 -0.015 8.111 0.000 0.001 15.141 0.001 0.003
-0.005 -0.007 0.000 8.106 -0.001 0.001 15.132 -0.002
0.001 0.002 0.001 -0.001 8.110 0.003 -0.002 15.139
total augmentation occupancy for first ion, spin component: 1
12.771 -6.778 -0.067 -0.063 0.093 0.022 0.022 -0.043
-6.778 3.777 0.090 0.058 -0.063 -0.025 -0.017 0.029
-0.067 0.090 5.912 -0.155 0.153 -1.952 0.065 -0.082
-0.063 0.058 -0.155 5.586 0.193 0.065 -1.797 -0.072
0.093 -0.063 0.153 0.193 5.985 -0.082 -0.072 -1.967
0.022 -0.025 -1.952 0.065 -0.082 0.668 -0.025 0.034
0.022 -0.017 0.065 -1.797 -0.072 -0.025 0.603 0.027
-0.043 0.029 -0.082 -0.072 -1.967 0.034 0.027 0.672
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 796.92902 756.29704 256.83513 -356.21565 155.20346 -16.41437
Hartree 1479.67139 1446.82619 1108.76504 -238.99541 107.79755 -14.01805
E(xc) -233.52148 -233.43859 -234.00769 -0.21943 0.20511 0.05277
Local -2891.97330 -2815.13092 -2005.06797 580.61353 -256.06329 30.37644
n-local -116.54085 -116.91233 -121.04857 -3.87636 1.41206 0.34342
augment 21.79183 21.56150 23.56885 1.21105 -0.60752 -0.07865
Kinetic 927.69678 925.22403 955.05649 17.79418 -7.57221 -0.47682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6990752 -3.3255324 -3.6511787 0.3119143 0.3751504 -0.2152630
in kB -5.9265745 -5.3280926 -5.8498357 0.4997420 0.6010575 -0.3448895
external PRESSURE = -5.7015009 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.315E+02 0.540E+00 -.124E+02 -.291E+02 0.337E+00 -.661E-01 -.241E+01 -.689E+00 0.456E-02 -.533E-02 -.611E-02
-.171E+03 -.114E+03 0.100E+03 0.202E+03 0.111E+03 -.995E+02 -.304E+02 0.295E+01 -.491E+00 0.277E-02 -.690E-02 -.267E-02
-.816E+02 0.154E+03 -.207E+03 0.897E+02 -.187E+03 0.216E+03 -.816E+01 0.335E+02 -.984E+01 0.175E-02 -.363E-02 -.675E-02
0.494E+02 0.230E+03 0.786E+02 -.721E+02 -.252E+03 -.813E+02 0.227E+02 0.228E+02 0.255E+01 0.827E-02 -.626E-02 -.116E-01
0.194E+03 0.170E+03 0.215E+02 -.202E+03 -.203E+03 -.291E+02 0.826E+01 0.324E+02 0.756E+01 0.113E-01 -.163E-02 -.106E-01
0.372E+02 -.186E+03 0.115E+03 -.402E+02 0.192E+03 -.118E+03 0.296E+01 -.580E+01 0.297E+01 0.918E-02 0.124E-02 -.652E-02
-.572E+02 -.125E+03 -.176E+03 0.585E+02 0.131E+03 0.180E+03 -.136E+01 -.513E+01 -.387E+01 0.244E-02 -.420E-02 0.155E-02
-.185E+03 0.913E+02 0.762E+02 0.193E+03 -.924E+02 -.782E+02 -.720E+01 0.116E+01 0.202E+01 -.536E-02 -.294E-02 -.362E-02
0.193E+03 -.914E+02 -.338E+02 -.198E+03 0.958E+02 0.347E+02 0.506E+01 -.455E+01 -.100E+01 0.299E-02 -.518E-02 -.362E-02
-.232E+02 -.734E+02 -.826E+01 0.255E+02 0.780E+02 0.103E+02 -.230E+01 -.471E+01 -.203E+01 0.144E-02 0.114E-02 -.126E-02
0.622E+02 -.385E+02 0.110E+02 -.677E+02 0.387E+02 -.991E+01 0.552E+01 -.171E+00 -.112E+01 0.710E-03 0.464E-03 -.127E-02
-.360E+01 -.235E+02 0.772E+02 0.424E+01 0.235E+02 -.826E+02 -.603E+00 -.827E-01 0.557E+01 0.150E-02 0.990E-04 -.737E-03
0.352E+02 -.625E+02 -.260E+02 -.392E+02 0.664E+02 0.252E+02 0.396E+01 -.381E+01 0.882E+00 0.687E-03 0.841E-04 0.126E-03
-.676E+02 -.421E+02 -.151E+02 0.726E+02 0.445E+02 0.140E+02 -.499E+01 -.233E+01 0.115E+01 0.443E-03 -.172E-03 0.138E-04
-.556E+01 0.294E+01 -.776E+02 0.542E+01 -.439E+01 0.831E+02 0.130E+00 0.140E+01 -.550E+01 0.595E-03 -.784E-03 0.109E-02
-.491E+02 -.294E+02 0.515E+02 0.509E+02 0.337E+02 -.547E+02 -.177E+01 -.434E+01 0.316E+01 -.141E-02 -.679E-03 -.753E-03
-.271E+02 0.630E+02 0.429E+02 0.275E+02 -.678E+02 -.459E+02 -.479E+00 0.480E+01 0.305E+01 -.120E-02 0.107E-03 -.267E-03
-.621E+02 0.239E+02 -.409E+02 0.653E+02 -.243E+02 0.455E+02 -.317E+01 0.425E+00 -.468E+01 -.140E-02 -.904E-03 -.101E-02
0.158E+02 -.617E+02 -.437E+02 -.139E+02 0.661E+02 0.469E+02 -.192E+01 -.431E+01 -.309E+01 0.516E-03 -.475E-03 -.598E-03
0.674E+02 0.156E+02 -.357E+02 -.719E+02 -.179E+02 0.385E+02 0.445E+01 0.222E+01 -.277E+01 -.629E-04 -.104E-02 -.592E-03
0.501E+02 -.313E+02 0.532E+02 -.520E+02 0.332E+02 -.581E+02 0.191E+01 -.196E+01 0.487E+01 0.247E-03 -.801E-03 -.116E-02
0.248E+02 0.357E+02 0.377E+02 -.249E+02 -.357E+02 -.377E+02 0.622E-01 0.197E-01 -.884E-02 0.118E-02 -.250E-03 -.416E-03
-----------------------------------------------------------------------------------------------
0.734E+01 -.621E+02 0.137E+01 -.924E-13 -.355E-13 -.711E-14 -.738E+01 0.621E+02 -.131E+01 0.411E-01 -.380E-01 -.568E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24742 6.11115 4.97886 -0.147346 -0.023917 0.181180
5.80801 7.45389 4.23207 0.082920 0.109155 -0.027356
5.89223 6.06278 6.49542 -0.081141 -0.059087 -0.160182
5.80041 4.72574 4.26072 0.020922 -0.061569 -0.123933
3.61524 5.98393 4.94177 0.201175 -0.078563 -0.032716
5.15515 8.58391 3.65887 -0.005100 0.125824 -0.068354
6.08082 7.23950 7.27723 0.021147 0.058684 0.064994
7.18874 4.57030 3.90864 0.024108 0.013571 -0.020186
2.65191 7.00482 5.17282 -0.164155 -0.114045 -0.107179
5.61015 9.50402 4.06359 -0.009719 -0.078498 -0.023851
4.07936 8.60024 3.88813 0.074725 0.034651 -0.072944
5.27732 8.59039 2.56221 0.041507 -0.084836 0.077851
5.28995 7.98232 7.08898 0.011665 0.118987 0.068740
7.05702 7.69508 7.05139 0.016534 0.065446 -0.000420
6.05421 6.96655 8.34162 -0.013993 -0.061641 0.001169
7.52942 5.42126 3.29723 0.029017 -0.051622 0.025073
7.27844 3.64323 3.32423 -0.060894 0.032701 0.021585
7.80148 4.49213 4.81970 -0.030640 0.016917 0.000173
3.04793 7.83734 5.76845 0.032570 0.118033 0.112225
1.79552 6.57479 5.71028 0.001061 -0.081211 0.059266
2.28491 7.39849 4.20959 -0.011430 0.000270 0.041138
4.83807 3.85579 3.06407 -0.032934 0.000749 -0.016273
-----------------------------------------------------------------------------------
total drift: 0.009108 -0.009597 0.004319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8600290658 eV
energy without entropy= -115.8036747519 energy(sigma->0) = -115.84124429
d Force = 0.1389010E-01[ 0.331E-02, 0.245E-01] d Energy = 0.1390598E-01-0.159E-04
d Force =-0.3128130E+01[-0.309E+01,-0.317E+01] d Ewald =-0.3128214E+01 0.843E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013906 1 .order -0.013890 -0.024469 -0.003312
(g-gl).g = 0.398E-01 g.g = 0.394E-01 gl.gl = 0.471E-01
g(Force) = 0.394E-01 g(Stress)= 0.000E+00 ortho = 0.135E-03
gamma = 0.84534
trial = 0.61857
opt step = 0.71539 (harmonic = 0.71539) maximal distance =0.01806063
next E = -115.860272 (d E = -0.01415)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1778732E-03 (-0.7824088E-02)
number of electron 57.0000034 magnetization
augmentation part 3.0795941 magnetization
free energy = -0.115860205325E+03 energy without entropy= -0.115803850673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1203368E-03 (-0.1823286E-03)
number of electron 57.0000034 magnetization
augmentation part 3.0798105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9806
0.9806
free energy = -0.115860325662E+03 energy without entropy= -0.115803970874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1544326E-04 (-0.7226558E-05)
number of electron 57.0000034 magnetization
augmentation part 3.0797053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
0.9920 1.9522
free energy = -0.115860310219E+03 energy without entropy= -0.115803955459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2421664E-05 (-0.5099311E-05)
number of electron 57.0000034 magnetization
augmentation part 3.0797053 magnetization
free energy = -0.115860312640E+03 energy without entropy= -0.115803957888E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6785 2 -79.8722 3 -79.6314 4 -80.2581 5 -79.8074
6 -59.0200 7 -58.8788 8 -58.9120 9 -59.1096 10 -41.1621
11 -41.3706 12 -41.1722 13 -41.2822 14 -41.0888 15 -41.1333
16 -41.1518 17 -41.1399 18 -41.1810 19 -41.5407 20 -41.2647
21 -41.3113 22 -39.1509
E-fermi : -2.8137 XC(G=0): -2.5203 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2551 2.00000
2 -24.5023 2.00000
3 -24.3290 2.00000
4 -24.2021 2.00000
5 -16.8399 2.00000
6 -16.1791 2.00000
7 -16.0252 2.00000
8 -15.9221 2.00000
9 -12.7593 2.00000
10 -11.4682 2.00000
11 -11.3893 2.00000
12 -11.2062 2.00000
13 -10.4460 2.00000
14 -10.3004 2.00000
15 -10.1810 2.00000
16 -10.1579 2.00000
17 -10.0110 2.00000
18 -9.8401 2.00000
19 -9.7318 2.00000
20 -9.6116 2.00000
21 -7.5923 2.00000
22 -7.3718 2.00000
23 -7.0435 2.00000
24 -6.5644 2.00000
25 -6.4816 2.00000
26 -6.1216 2.00000
27 -5.9235 2.00000
28 -5.6260 2.00000
29 -2.8083 0.95458
30 -0.2594 -0.00000
31 0.7034 -0.00000
32 0.8181 -0.00000
33 0.9638 -0.00000
34 1.1085 -0.00000
35 1.2227 -0.00000
36 1.3524 -0.00000
37 1.6726 -0.00000
38 1.9011 -0.00000
39 2.0764 -0.00000
40 2.1531 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2558 2.00000
2 -24.5026 2.00000
3 -24.3294 2.00000
4 -24.2025 2.00000
5 -16.8398 2.00000
6 -16.1791 2.00000
7 -16.0261 2.00000
8 -15.9225 2.00000
9 -12.7594 2.00000
10 -11.4682 2.00000
11 -11.3888 2.00000
12 -11.2062 2.00000
13 -10.4481 2.00000
14 -10.3012 2.00000
15 -10.1820 2.00000
16 -10.1585 2.00000
17 -10.0111 2.00000
18 -9.8411 2.00000
19 -9.7325 2.00000
20 -9.6123 2.00000
21 -7.5961 2.00000
22 -7.3695 2.00000
23 -7.0435 2.00000
24 -6.5649 2.00000
25 -6.4830 2.00000
26 -6.1226 2.00000
27 -5.9252 2.00000
28 -5.6267 2.00000
29 -2.8104 0.97207
30 0.0375 -0.00000
31 0.1247 -0.00000
32 0.7215 -0.00000
33 1.1997 -0.00000
34 1.2719 -0.00000
35 1.3983 -0.00000
36 1.4188 -0.00000
37 1.6891 -0.00000
38 1.7215 -0.00000
39 1.7490 -0.00000
40 2.0428 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2556 2.00000
2 -24.5026 2.00000
3 -24.3295 2.00000
4 -24.2026 2.00000
5 -16.8400 2.00000
6 -16.1795 2.00000
7 -16.0255 2.00000
8 -15.9223 2.00000
9 -12.7598 2.00000
10 -11.4691 2.00000
11 -11.3902 2.00000
12 -11.2067 2.00000
13 -10.4449 2.00000
14 -10.3010 2.00000
15 -10.1816 2.00000
16 -10.1586 2.00000
17 -10.0117 2.00000
18 -9.8417 2.00000
19 -9.7327 2.00000
20 -9.6102 2.00000
21 -7.5921 2.00000
22 -7.3735 2.00000
23 -7.0438 2.00000
24 -6.5655 2.00000
25 -6.4828 2.00000
26 -6.1234 2.00000
27 -5.9235 2.00000
28 -5.6266 2.00000
29 -2.8170 1.02807
30 -0.1304 -0.00000
31 0.3409 -0.00000
32 0.8674 -0.00000
33 1.0497 -0.00000
34 1.1879 -0.00000
35 1.2573 -0.00000
36 1.4705 -0.00000
37 1.5285 -0.00000
38 1.6778 -0.00000
39 1.7285 -0.00000
40 2.2064 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2557 2.00000
2 -24.5026 2.00000
3 -24.3294 2.00000
4 -24.2025 2.00000
5 -16.8400 2.00000
6 -16.1793 2.00000
7 -16.0255 2.00000
8 -15.9225 2.00000
9 -12.7594 2.00000
10 -11.4687 2.00000
11 -11.3894 2.00000
12 -11.2070 2.00000
13 -10.4471 2.00000
14 -10.3008 2.00000
15 -10.1814 2.00000
16 -10.1557 2.00000
17 -10.0121 2.00000
18 -9.8409 2.00000
19 -9.7353 2.00000
20 -9.6118 2.00000
21 -7.5931 2.00000
22 -7.3718 2.00000
23 -7.0436 2.00000
24 -6.5644 2.00000
25 -6.4825 2.00000
26 -6.1227 2.00000
27 -5.9255 2.00000
28 -5.6279 2.00000
29 -2.8098 0.96706
30 -0.0062 -0.00000
31 0.2414 -0.00000
32 0.7915 -0.00000
33 1.0219 -0.00000
34 1.2239 -0.00000
35 1.2833 -0.00000
36 1.4681 -0.00000
37 1.5195 -0.00000
38 1.7096 -0.00000
39 1.8512 -0.00000
40 2.0862 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2555 2.00000
2 -24.5028 2.00000
3 -24.3293 2.00000
4 -24.2025 2.00000
5 -16.8397 2.00000
6 -16.1793 2.00000
7 -16.0261 2.00000
8 -15.9225 2.00000
9 -12.7596 2.00000
10 -11.4687 2.00000
11 -11.3893 2.00000
12 -11.2060 2.00000
13 -10.4467 2.00000
14 -10.3013 2.00000
15 -10.1820 2.00000
16 -10.1586 2.00000
17 -10.0111 2.00000
18 -9.8423 2.00000
19 -9.7329 2.00000
20 -9.6100 2.00000
21 -7.5952 2.00000
22 -7.3703 2.00000
23 -7.0429 2.00000
24 -6.5650 2.00000
25 -6.4829 2.00000
26 -6.1233 2.00000
27 -5.9244 2.00000
28 -5.6259 2.00000
29 -2.8183 1.03881
30 0.1229 -0.00000
31 0.2721 -0.00000
32 0.5781 -0.00000
33 0.6964 -0.00000
34 1.2100 -0.00000
35 1.3574 -0.00000
36 1.6213 -0.00000
37 1.7187 -0.00000
38 1.8099 -0.00000
39 1.9002 -0.00000
40 2.0623 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2556 2.00000
2 -24.5027 2.00000
3 -24.3294 2.00000
4 -24.2024 2.00000
5 -16.8398 2.00000
6 -16.1795 2.00000
7 -16.0255 2.00000
8 -15.9224 2.00000
9 -12.7597 2.00000
10 -11.4693 2.00000
11 -11.3901 2.00000
12 -11.2066 2.00000
13 -10.4455 2.00000
14 -10.3009 2.00000
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16 -10.1559 2.00000
17 -10.0122 2.00000
18 -9.8424 2.00000
19 -9.7354 2.00000
20 -9.6095 2.00000
21 -7.5922 2.00000
22 -7.3727 2.00000
23 -7.0431 2.00000
24 -6.5645 2.00000
25 -6.4824 2.00000
26 -6.1234 2.00000
27 -5.9243 2.00000
28 -5.6272 2.00000
29 -2.8169 1.02711
30 0.1358 -0.00000
31 0.3468 -0.00000
32 0.5321 -0.00000
33 0.7321 -0.00000
34 1.0439 -0.00000
35 1.3567 -0.00000
36 1.5122 -0.00000
37 1.7244 -0.00000
38 1.7878 -0.00000
39 1.9514 -0.00000
40 2.1301 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2557 2.00000
2 -24.5026 2.00000
3 -24.3294 2.00000
4 -24.2025 2.00000
5 -16.8397 2.00000
6 -16.1791 2.00000
7 -16.0260 2.00000
8 -15.9227 2.00000
9 -12.7592 2.00000
10 -11.4683 2.00000
11 -11.3887 2.00000
12 -11.2062 2.00000
13 -10.4488 2.00000
14 -10.3012 2.00000
15 -10.1814 2.00000
16 -10.1558 2.00000
17 -10.0114 2.00000
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19 -9.7354 2.00000
20 -9.6117 2.00000
21 -7.5960 2.00000
22 -7.3686 2.00000
23 -7.0429 2.00000
24 -6.5642 2.00000
25 -6.4830 2.00000
26 -6.1225 2.00000
27 -5.9260 2.00000
28 -5.6275 2.00000
29 -2.8110 0.97735
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31 0.3368 -0.00000
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33 0.7657 -0.00000
34 0.8539 -0.00000
35 1.4437 -0.00000
36 1.4781 -0.00000
37 1.7822 -0.00000
38 1.7951 -0.00000
39 1.9724 -0.00000
40 2.1401 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2555 2.00000
2 -24.5022 2.00000
3 -24.3289 2.00000
4 -24.2021 2.00000
5 -16.8393 2.00000
6 -16.1792 2.00000
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8 -15.9225 2.00000
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10 -11.4685 2.00000
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12 -11.2058 2.00000
13 -10.4469 2.00000
14 -10.3009 2.00000
15 -10.1811 2.00000
16 -10.1556 2.00000
17 -10.0114 2.00000
18 -9.8425 2.00000
19 -9.7351 2.00000
20 -9.6089 2.00000
21 -7.5946 2.00000
22 -7.3692 2.00000
23 -7.0417 2.00000
24 -6.5634 2.00000
25 -6.4822 2.00000
26 -6.1225 2.00000
27 -5.9243 2.00000
28 -5.6259 2.00000
29 -2.8178 1.03496
30 0.3853 -0.00000
31 0.4627 -0.00000
32 0.5158 -0.00000
33 0.6877 -0.00000
34 0.8307 -0.00000
35 0.9638 -0.00000
36 1.2191 -0.00000
37 1.3803 -0.00000
38 2.0304 -0.00000
39 2.1546 -0.00000
40 2.2212 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.615 27.374 -0.006 -0.003 0.001 -0.011 -0.005 0.001
27.374 38.207 -0.008 -0.004 0.001 -0.016 -0.007 0.002
-0.006 -0.008 4.348 0.000 0.001 8.111 0.000 0.001
-0.003 -0.004 0.000 4.345 -0.000 0.000 8.106 -0.001
0.001 0.001 0.001 -0.000 4.347 0.001 -0.001 8.110
-0.011 -0.016 8.111 0.000 0.001 15.141 0.001 0.003
-0.005 -0.007 0.000 8.106 -0.001 0.001 15.132 -0.002
0.001 0.002 0.001 -0.001 8.110 0.003 -0.002 15.140
total augmentation occupancy for first ion, spin component: 1
12.787 -6.788 -0.053 -0.069 0.095 0.017 0.024 -0.044
-6.788 3.783 0.082 0.061 -0.064 -0.022 -0.018 0.029
-0.053 0.082 5.931 -0.156 0.155 -1.959 0.066 -0.083
-0.069 0.061 -0.156 5.587 0.188 0.066 -1.797 -0.070
0.095 -0.064 0.155 0.188 5.984 -0.083 -0.070 -1.967
0.017 -0.022 -1.959 0.066 -0.083 0.670 -0.025 0.034
0.024 -0.018 0.066 -1.797 -0.070 -0.025 0.603 0.026
-0.044 0.029 -0.083 -0.070 -1.967 0.034 0.026 0.672
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 796.92690 756.09078 257.52626 -356.08593 155.45433 -16.51566
Hartree 1479.65740 1446.64806 1109.39287 -238.74606 107.98632 -13.99670
E(xc) -233.52314 -233.44616 -234.01088 -0.22023 0.20518 0.05309
Local -2891.94602 -2814.77983 -2006.36160 580.19808 -256.50098 30.45303
n-local -116.58021 -116.89608 -121.05740 -3.86949 1.40735 0.32884
augment 21.80336 21.57030 23.57437 1.21090 -0.60861 -0.07740
Kinetic 927.71857 925.29190 955.00272 17.80379 -7.58155 -0.46870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6956033 -3.2734991 -3.6861261 0.2910687 0.3620425 -0.2235140
in kB -5.9210118 -5.2447260 -5.9058276 0.4663437 0.5800563 -0.3581091
external PRESSURE = -5.6905218 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.318E+02 0.632E+00 -.122E+02 -.293E+02 0.255E+00 -.720E-01 -.247E+01 -.654E+00 0.413E-02 -.344E-02 -.948E-02
-.171E+03 -.114E+03 0.998E+02 0.201E+03 0.112E+03 -.992E+02 -.303E+02 0.290E+01 -.608E+00 0.552E-02 -.756E-02 -.226E-02
-.815E+02 0.154E+03 -.207E+03 0.895E+02 -.187E+03 0.216E+03 -.809E+01 0.335E+02 -.981E+01 -.136E-02 -.177E-02 -.871E-02
0.497E+02 0.230E+03 0.786E+02 -.726E+02 -.252E+03 -.812E+02 0.228E+02 0.228E+02 0.254E+01 0.400E-02 -.554E-02 -.691E-02
0.194E+03 0.170E+03 0.217E+02 -.202E+03 -.203E+03 -.293E+02 0.819E+01 0.323E+02 0.757E+01 0.739E-02 -.375E-02 -.485E-02
0.371E+02 -.186E+03 0.115E+03 -.401E+02 0.192E+03 -.118E+03 0.295E+01 -.581E+01 0.298E+01 0.370E-02 -.219E-02 -.644E-03
-.572E+02 -.125E+03 -.176E+03 0.586E+02 0.131E+03 0.180E+03 -.136E+01 -.513E+01 -.389E+01 0.116E-02 0.510E-02 0.281E-02
-.186E+03 0.913E+02 0.762E+02 0.193E+03 -.924E+02 -.782E+02 -.719E+01 0.115E+01 0.200E+01 -.831E-02 -.853E-03 -.119E-02
0.193E+03 -.912E+02 -.339E+02 -.198E+03 0.957E+02 0.348E+02 0.504E+01 -.457E+01 -.993E+00 0.146E-02 0.710E-03 -.258E-02
-.233E+02 -.733E+02 -.823E+01 0.256E+02 0.780E+02 0.102E+02 -.230E+01 -.471E+01 -.202E+01 0.631E-03 0.788E-03 -.344E-04
0.622E+02 -.385E+02 0.110E+02 -.676E+02 0.388E+02 -.998E+01 0.551E+01 -.176E+00 -.111E+01 0.543E-04 -.310E-03 -.751E-04
-.367E+01 -.234E+02 0.771E+02 0.431E+01 0.234E+02 -.825E+02 -.605E+00 -.793E-01 0.556E+01 0.397E-03 -.115E-03 -.762E-03
0.353E+02 -.625E+02 -.261E+02 -.392E+02 0.664E+02 0.252E+02 0.396E+01 -.380E+01 0.881E+00 0.142E-03 0.600E-03 -.215E-03
-.676E+02 -.421E+02 -.151E+02 0.725E+02 0.444E+02 0.140E+02 -.499E+01 -.232E+01 0.115E+01 0.326E-03 0.576E-03 -.209E-03
-.558E+01 0.299E+01 -.776E+02 0.544E+01 -.446E+01 0.831E+02 0.128E+00 0.140E+01 -.551E+01 0.147E-03 0.433E-04 0.146E-02
-.492E+02 -.294E+02 0.516E+02 0.510E+02 0.336E+02 -.547E+02 -.177E+01 -.433E+01 0.316E+01 -.143E-02 -.649E-03 0.387E-04
-.272E+02 0.630E+02 0.429E+02 0.276E+02 -.678E+02 -.459E+02 -.491E+00 0.480E+01 0.305E+01 -.128E-02 0.461E-03 0.178E-03
-.621E+02 0.240E+02 -.409E+02 0.653E+02 -.244E+02 0.455E+02 -.317E+01 0.432E+00 -.467E+01 -.129E-02 -.412E-03 -.122E-02
0.159E+02 -.617E+02 -.438E+02 -.139E+02 0.661E+02 0.470E+02 -.193E+01 -.432E+01 -.310E+01 0.758E-03 0.500E-03 -.635E-03
0.673E+02 0.156E+02 -.356E+02 -.717E+02 -.179E+02 0.384E+02 0.443E+01 0.221E+01 -.276E+01 -.340E-05 0.761E-04 -.450E-03
0.502E+02 -.313E+02 0.532E+02 -.521E+02 0.332E+02 -.581E+02 0.193E+01 -.196E+01 0.488E+01 0.617E-03 0.283E-03 -.104E-02
0.248E+02 0.356E+02 0.377E+02 -.249E+02 -.357E+02 -.377E+02 0.621E-01 0.195E-01 -.918E-02 0.134E-02 0.331E-03 0.408E-03
-----------------------------------------------------------------------------------------------
0.725E+01 -.619E+02 0.142E+01 0.249E-12 -.426E-13 0.213E-13 -.725E+01 0.619E+02 -.138E+01 0.181E-01 -.171E-01 -.364E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24826 6.11144 4.97760 -0.179011 -0.024924 0.223627
5.80730 7.45439 4.23308 0.108743 0.134430 -0.054741
5.89179 6.06430 6.49498 -0.074786 -0.074534 -0.163059
5.80062 4.72587 4.25998 -0.023079 -0.057807 -0.112026
3.61598 5.98508 4.94119 0.209476 -0.101557 -0.038539
5.15659 8.58444 3.65819 -0.027569 0.140182 -0.081873
6.08102 7.24002 7.27804 0.022077 0.070104 0.042040
7.18717 4.57062 3.90900 0.088824 0.004448 -0.036316
2.65176 7.00403 5.17311 -0.211552 -0.155635 -0.076796
5.61228 9.50503 4.06276 -0.018756 -0.095509 -0.029902
4.07959 8.60188 3.88640 0.101660 0.035469 -0.077493
5.27977 8.59020 2.56079 0.038681 -0.085446 0.103807
5.28959 7.98284 7.09005 0.023364 0.115647 0.073246
7.05786 7.69543 7.05235 0.001858 0.062934 0.001966
6.05472 6.96637 8.34200 -0.015930 -0.065249 0.007621
7.52885 5.42101 3.29639 0.027598 -0.058017 0.039985
7.27882 3.64364 3.32441 -0.067293 0.033117 0.023534
7.80013 4.49125 4.82044 -0.035353 0.026066 -0.012589
3.04665 7.83527 5.76940 0.041337 0.146406 0.124321
1.79468 6.57236 5.71124 0.037613 -0.065897 0.039658
2.28295 7.39671 4.21106 -0.014193 0.015202 0.020440
4.83734 3.85547 3.06340 -0.033709 0.000570 -0.016911
-----------------------------------------------------------------------------------
total drift: 0.014126 -0.020518 0.000014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8603126402 eV
energy without entropy= -115.8039578883 energy(sigma->0) = -115.84152772
d Force = 0.2425932E-03[-0.331E-04, 0.518E-03] d Energy = 0.2835744E-03-0.410E-04
d Force =-0.4827352E+00[-0.482E+00,-0.484E+00] d Ewald =-0.4827355E+00 0.339E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2160922E-02 (-0.2528534E+00)
number of electron 57.0000010 magnetization
augmentation part 3.0812186 magnetization
free energy = -0.115862471140E+03 energy without entropy= -0.115806118403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4626441E-02 (-0.6021956E-02)
number of electron 57.0000010 magnetization
augmentation part 3.0803023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9853
0.9853
free energy = -0.115867097581E+03 energy without entropy= -0.115810744832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6868683E-03 (-0.1834632E-03)
number of electron 57.0000010 magnetization
augmentation part 3.0802097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
1.0139 2.0137
free energy = -0.115866410713E+03 energy without entropy= -0.115810058096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1210007E-03 (-0.1460950E-03)
number of electron 57.0000010 magnetization
augmentation part 3.0804391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
2.0591 0.9772 0.9772
free energy = -0.115866289712E+03 energy without entropy= -0.115809937238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4748239E-05 (-0.2735869E-04)
number of electron 57.0000010 magnetization
augmentation part 3.0803071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.3612 0.7901 1.1866 1.1866
free energy = -0.115866284964E+03 energy without entropy= -0.115809932413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1606227E-06 (-0.8708051E-05)
number of electron 57.0000010 magnetization
augmentation part 3.0803071 magnetization
free energy = -0.115866284803E+03 energy without entropy= -0.115809932207E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6491 2 -79.8098 3 -79.6332 4 -80.2436 5 -79.8277
6 -58.9957 7 -58.9085 8 -58.8834 9 -59.1413 10 -41.1750
11 -41.3591 12 -41.1766 13 -41.2836 14 -41.1040 15 -41.1682
16 -41.1389 17 -41.1253 18 -41.1568 19 -41.4708 20 -41.2852
21 -41.3901 22 -39.1377
E-fermi : -2.8032 XC(G=0): -2.5496 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2413 2.00000
2 -24.4961 2.00000
3 -24.3012 2.00000
4 -24.1628 2.00000
5 -16.8463 2.00000
6 -16.1640 2.00000
7 -16.0455 2.00000
8 -15.9241 2.00000
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10 -11.4474 2.00000
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12 -11.1933 2.00000
13 -10.4394 2.00000
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35 1.2005 -0.00000
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37 1.6583 -0.00000
38 1.8795 -0.00000
39 2.0567 -0.00000
40 2.1420 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2420 2.00000
2 -24.4964 2.00000
3 -24.3016 2.00000
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5 -16.8461 2.00000
6 -16.1640 2.00000
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17 -10.0154 2.00000
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24 -6.5876 2.00000
25 -6.4618 2.00000
26 -6.1282 2.00000
27 -5.8986 2.00000
28 -5.6519 2.00000
29 -2.7999 0.97180
30 0.0307 -0.00000
31 0.0948 -0.00000
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33 1.1850 -0.00000
34 1.2623 -0.00000
35 1.3770 -0.00000
36 1.4064 -0.00000
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38 1.6865 -0.00000
39 1.7277 -0.00000
40 2.0331 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2418 2.00000
2 -24.4965 2.00000
3 -24.3017 2.00000
4 -24.1632 2.00000
5 -16.8464 2.00000
6 -16.1644 2.00000
7 -16.0458 2.00000
8 -15.9243 2.00000
9 -12.7347 2.00000
10 -11.4485 2.00000
11 -11.3724 2.00000
12 -11.1938 2.00000
13 -10.4385 2.00000
14 -10.2979 2.00000
15 -10.1857 2.00000
16 -10.1543 2.00000
17 -10.0163 2.00000
18 -9.8410 2.00000
19 -9.7382 2.00000
20 -9.6080 2.00000
21 -7.5664 2.00000
22 -7.3480 2.00000
23 -7.0498 2.00000
24 -6.5882 2.00000
25 -6.4614 2.00000
26 -6.1291 2.00000
27 -5.8970 2.00000
28 -5.6517 2.00000
29 -2.8066 1.02873
30 -0.1523 -0.00000
31 0.3310 -0.00000
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34 1.1725 -0.00000
35 1.2482 -0.00000
36 1.4605 -0.00000
37 1.4973 -0.00000
38 1.6670 -0.00000
39 1.7148 -0.00000
40 2.2078 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2419 2.00000
2 -24.4964 2.00000
3 -24.3016 2.00000
4 -24.1632 2.00000
5 -16.8464 2.00000
6 -16.1642 2.00000
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8 -15.9244 2.00000
9 -12.7343 2.00000
10 -11.4479 2.00000
11 -11.3718 2.00000
12 -11.1941 2.00000
13 -10.4405 2.00000
14 -10.2980 2.00000
15 -10.1855 2.00000
16 -10.1513 2.00000
17 -10.0164 2.00000
18 -9.8402 2.00000
19 -9.7409 2.00000
20 -9.6097 2.00000
21 -7.5674 2.00000
22 -7.3464 2.00000
23 -7.0497 2.00000
24 -6.5869 2.00000
25 -6.4612 2.00000
26 -6.1287 2.00000
27 -5.8984 2.00000
28 -5.6533 2.00000
29 -2.7993 0.96627
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34 1.2230 -0.00000
35 1.2584 -0.00000
36 1.4542 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2417 2.00000
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3 -24.3016 2.00000
4 -24.1632 2.00000
5 -16.8461 2.00000
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24 -6.5877 2.00000
25 -6.4617 2.00000
26 -6.1290 2.00000
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40 2.0543 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2418 2.00000
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3 -24.3016 2.00000
4 -24.1631 2.00000
5 -16.8462 2.00000
6 -16.1644 2.00000
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12 -11.1938 2.00000
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24 -6.5869 2.00000
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27 -5.8974 2.00000
28 -5.6525 2.00000
29 -2.8065 1.02729
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40 2.1006 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2419 2.00000
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3 -24.3016 2.00000
4 -24.1631 2.00000
5 -16.8461 2.00000
6 -16.1640 2.00000
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12 -11.1934 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2417 2.00000
2 -24.4960 2.00000
3 -24.3011 2.00000
4 -24.1627 2.00000
5 -16.8457 2.00000
6 -16.1640 2.00000
7 -16.0461 2.00000
8 -15.9245 2.00000
9 -12.7339 2.00000
10 -11.4478 2.00000
11 -11.3711 2.00000
12 -11.1930 2.00000
13 -10.4405 2.00000
14 -10.2979 2.00000
15 -10.1852 2.00000
16 -10.1511 2.00000
17 -10.0158 2.00000
18 -9.8418 2.00000
19 -9.7408 2.00000
20 -9.6066 2.00000
21 -7.5689 2.00000
22 -7.3437 2.00000
23 -7.0478 2.00000
24 -6.5858 2.00000
25 -6.4612 2.00000
26 -6.1283 2.00000
27 -5.8974 2.00000
28 -5.6511 2.00000
29 -2.8074 1.03536
30 0.3716 -0.00000
31 0.4507 -0.00000
32 0.5082 -0.00000
33 0.6861 -0.00000
34 0.8019 -0.00000
35 0.9292 -0.00000
36 1.2079 -0.00000
37 1.3384 -0.00000
38 2.0226 -0.00000
39 2.1437 -0.00000
40 2.2190 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.612 27.370 -0.007 -0.003 0.001 -0.012 -0.005 0.001
27.370 38.202 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.007 -0.009 4.347 0.000 0.001 8.110 0.000 0.001
-0.003 -0.004 0.000 4.345 -0.000 0.000 8.106 -0.001
0.001 0.001 0.001 -0.000 4.347 0.001 -0.001 8.110
-0.012 -0.017 8.110 0.000 0.001 15.140 0.001 0.003
-0.005 -0.007 0.000 8.106 -0.001 0.001 15.132 -0.001
0.001 0.002 0.001 -0.001 8.110 0.003 -0.001 15.140
total augmentation occupancy for first ion, spin component: 1
12.902 -6.856 -0.060 0.064 -0.043 0.019 -0.029 0.010
-6.856 3.822 0.088 -0.017 0.018 -0.024 0.013 -0.002
-0.060 0.088 5.848 -0.142 0.167 -1.928 0.061 -0.088
0.064 -0.017 -0.142 5.659 0.254 0.060 -1.825 -0.096
-0.043 0.018 0.167 0.254 6.134 -0.087 -0.095 -2.024
0.019 -0.024 -1.928 0.060 -0.087 0.658 -0.023 0.036
-0.029 0.013 0.061 -1.825 -0.095 -0.023 0.614 0.036
0.010 -0.002 -0.088 -0.096 -2.024 0.036 0.036 0.694
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 799.99305 748.26669 260.61758 -352.59721 155.52274 -14.70573
Hartree 1478.62329 1445.68873 1110.20055 -236.64415 108.67748 -13.70917
E(xc) -233.51959 -233.44859 -234.00553 -0.21909 0.20235 0.04941
Local -2893.34627 -2807.18603 -2009.77479 574.74686 -257.53137 28.52832
n-local -116.31090 -117.10108 -120.92646 -3.82920 1.48520 0.47271
augment 21.78504 21.63253 23.57069 1.20065 -0.61145 -0.08876
Kinetic 927.23927 925.93602 954.60338 17.66421 -7.71680 -0.61908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2885749 -3.9642066 -3.4670544 0.3220685 0.0281496 -0.0722985
in kB -5.2688801 -6.3513620 -5.5548360 0.5160108 0.0451006 -0.1158350
external PRESSURE = -5.7250260 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+02 0.319E+02 0.204E+01 -.107E+02 -.293E+02 -.908E+00 0.480E+00 -.250E+01 -.123E+01 -.974E-03 0.346E-02 0.135E-01
-.170E+03 -.115E+03 0.984E+02 0.200E+03 0.112E+03 -.974E+02 -.302E+02 0.291E+01 -.983E+00 0.719E-03 0.506E-02 0.112E-01
-.819E+02 0.152E+03 -.208E+03 0.901E+02 -.185E+03 0.218E+03 -.810E+01 0.330E+02 -.997E+01 -.104E-01 -.297E-02 -.644E-03
0.509E+02 0.229E+03 0.792E+02 -.743E+02 -.251E+03 -.819E+02 0.232E+02 0.226E+02 0.266E+01 -.206E-02 -.172E-02 0.215E-02
0.195E+03 0.168E+03 0.224E+02 -.204E+03 -.200E+03 -.301E+02 0.809E+01 0.318E+02 0.770E+01 0.899E-02 0.358E-02 0.791E-02
0.371E+02 -.186E+03 0.115E+03 -.400E+02 0.192E+03 -.118E+03 0.287E+01 -.584E+01 0.301E+01 0.338E-02 -.277E-02 0.773E-03
-.573E+02 -.124E+03 -.176E+03 0.587E+02 0.129E+03 0.179E+03 -.139E+01 -.514E+01 -.399E+01 -.106E-02 -.696E-02 0.309E-02
-.187E+03 0.910E+02 0.758E+02 0.194E+03 -.921E+02 -.778E+02 -.716E+01 0.107E+01 0.195E+01 0.580E-02 -.407E-03 0.101E-02
0.193E+03 -.892E+02 -.338E+02 -.198E+03 0.937E+02 0.349E+02 0.526E+01 -.449E+01 -.820E+00 -.129E-01 0.284E-03 0.585E-02
-.236E+02 -.734E+02 -.831E+01 0.259E+02 0.781E+02 0.103E+02 -.234E+01 -.472E+01 -.205E+01 0.512E-03 0.208E-03 0.659E-03
0.624E+02 -.384E+02 0.111E+02 -.678E+02 0.386E+02 -.101E+02 0.551E+01 -.176E+00 -.109E+01 -.209E-02 -.368E-03 0.623E-03
-.403E+01 -.230E+02 0.773E+02 0.471E+01 0.229E+02 -.828E+02 -.645E+00 -.198E-01 0.558E+01 0.858E-04 -.137E-03 -.128E-02
0.352E+02 -.623E+02 -.261E+02 -.391E+02 0.661E+02 0.253E+02 0.395E+01 -.378E+01 0.869E+00 -.769E-03 -.622E-03 0.129E-02
-.674E+02 -.418E+02 -.151E+02 0.723E+02 0.441E+02 0.140E+02 -.498E+01 -.231E+01 0.115E+01 0.598E-03 -.489E-03 0.143E-02
-.562E+01 0.342E+01 -.774E+02 0.547E+01 -.495E+01 0.829E+02 0.129E+00 0.144E+01 -.552E+01 -.701E-04 -.445E-03 -.158E-04
-.493E+02 -.293E+02 0.517E+02 0.511E+02 0.336E+02 -.549E+02 -.179E+01 -.432E+01 0.319E+01 0.106E-02 0.426E-03 -.554E-03
-.275E+02 0.631E+02 0.429E+02 0.279E+02 -.680E+02 -.460E+02 -.508E+00 0.481E+01 0.305E+01 0.659E-03 -.357E-03 -.355E-03
-.620E+02 0.242E+02 -.411E+02 0.651E+02 -.246E+02 0.457E+02 -.314E+01 0.458E+00 -.467E+01 0.115E-02 0.134E-03 0.196E-02
0.160E+02 -.611E+02 -.437E+02 -.142E+02 0.652E+02 0.467E+02 -.189E+01 -.419E+01 -.305E+01 -.167E-02 -.887E-03 0.176E-02
0.669E+02 0.160E+02 -.358E+02 -.712E+02 -.183E+02 0.386E+02 0.440E+01 0.222E+01 -.279E+01 -.211E-03 0.485E-03 0.564E-03
0.503E+02 -.314E+02 0.531E+02 -.524E+02 0.335E+02 -.582E+02 0.198E+01 -.202E+01 0.495E+01 -.167E-02 -.898E-03 0.148E-02
0.248E+02 0.356E+02 0.377E+02 -.249E+02 -.356E+02 -.377E+02 0.619E-01 0.188E-01 -.943E-02 -.150E-02 -.273E-03 -.810E-03
-----------------------------------------------------------------------------------------------
0.625E+01 -.608E+02 0.202E+01 0.249E-13 0.853E-13 -.782E-13 -.622E+01 0.608E+02 -.207E+01 -.125E-01 -.565E-02 0.516E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24604 6.11180 4.97953 0.100206 0.076433 -0.093707
5.80785 7.46052 4.23540 0.071991 0.025060 0.004038
5.88773 6.06799 6.48822 0.066084 0.060759 0.187627
5.80072 4.72461 4.25360 -0.193071 0.086580 -0.006384
3.62533 5.98648 4.93773 -0.281037 -0.045858 -0.043421
5.16141 8.59085 3.65299 -0.028234 -0.021377 -0.019701
6.08248 7.24420 7.28254 -0.028189 -0.007614 -0.130997
7.18373 4.57204 3.90931 0.178114 -0.048692 -0.035298
2.64468 6.99612 5.17187 0.093489 -0.054493 0.265067
5.62011 9.50606 4.05857 -0.006418 -0.007416 -0.022904
4.08365 8.60944 3.87722 0.089775 0.047924 -0.074860
5.29059 8.58682 2.55838 0.034028 -0.051609 0.040449
5.28892 7.98848 7.09651 0.086389 0.063353 0.085966
7.06125 7.69877 7.05618 -0.053333 0.027785 0.004732
6.05624 6.96367 8.34374 -0.017278 -0.082538 0.017452
7.52745 5.41825 3.29431 0.053467 -0.010064 0.041296
7.27825 3.64630 3.32584 -0.054995 -0.019740 -0.004690
7.79371 4.48854 4.82298 -0.023068 0.050387 -0.029417
3.04286 7.83163 5.77701 -0.081522 -0.047007 -0.043380
1.79250 6.56074 5.71623 0.074991 -0.095428 0.005033
2.27480 7.39012 4.21749 -0.053427 0.050807 -0.132465
4.83340 3.85420 3.06022 -0.027961 0.002748 -0.014436
-----------------------------------------------------------------------------------
total drift: 0.014336 -0.009387 0.006113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8662848034 eV
energy without entropy= -115.8099322069 energy(sigma->0) = -115.84750060
d Force = 0.5844737E-02[-0.299E-02, 0.147E-01] d Energy = 0.5972163E-02-0.127E-03
d Force = 0.1666471E+01[ 0.167E+01, 0.167E+01] d Ewald = 0.1666623E+01-0.152E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005972 1 .order -0.005845 -0.014683 0.002994
(g-gl).g = 0.236E-01 g.g = 0.232E-01 gl.gl = 0.394E-01
g(Force) = 0.232E-01 g(Stress)= 0.000E+00 ortho =-0.342E-03
gamma = 0.59818
trial = 0.63793
opt step = 0.53367 (harmonic = 0.52989) maximal distance =0.00905511
next E = -115.866529 (d E = -0.00622)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1349654E-03 (-0.6722848E-02)
number of electron 57.0000015 magnetization
augmentation part 3.0800497 magnetization
free energy = -0.115866419929E+03 energy without entropy= -0.115810067039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1276881E-03 (-0.1639182E-03)
number of electron 57.0000015 magnetization
augmentation part 3.0802836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
0.9394
free energy = -0.115866547618E+03 energy without entropy= -0.115810194728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1506303E-04 (-0.5056575E-05)
number of electron 57.0000015 magnetization
augmentation part 3.0802621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
1.0179 1.9726
free energy = -0.115866532554E+03 energy without entropy= -0.115810179646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4071660E-05 (-0.4880728E-05)
number of electron 57.0000015 magnetization
augmentation part 3.0802621 magnetization
free energy = -0.115866536626E+03 energy without entropy= -0.115810183694E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6538 2 -79.8187 3 -79.6331 4 -80.2440 5 -79.8235
6 -58.9980 7 -58.9025 8 -58.8873 9 -59.1355 10 -41.1700
11 -41.3576 12 -41.1732 13 -41.2838 14 -41.1021 15 -41.1635
16 -41.1385 17 -41.1252 18 -41.1585 19 -41.4824 20 -41.2838
21 -41.3784 22 -39.1385
E-fermi : -2.8035 XC(G=0): -2.5433 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2423 2.00000
2 -24.4954 2.00000
3 -24.3050 2.00000
4 -24.1690 2.00000
5 -16.8445 2.00000
6 -16.1644 2.00000
7 -16.0422 2.00000
8 -15.9234 2.00000
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10 -11.4495 2.00000
11 -11.3736 2.00000
12 -11.1948 2.00000
13 -10.4395 2.00000
14 -10.2973 2.00000
15 -10.1836 2.00000
16 -10.1530 2.00000
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19 -9.7357 2.00000
20 -9.6089 2.00000
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22 -7.3491 2.00000
23 -7.0476 2.00000
24 -6.5830 2.00000
25 -6.4624 2.00000
26 -6.1259 2.00000
27 -5.8998 2.00000
28 -5.6471 2.00000
29 -2.7981 0.95411
30 -0.2758 -0.00000
31 0.7042 -0.00000
32 0.8158 -0.00000
33 0.9542 -0.00000
34 1.1008 -0.00000
35 1.2056 -0.00000
36 1.3377 -0.00000
37 1.6611 -0.00000
38 1.8854 -0.00000
39 2.0596 -0.00000
40 2.1457 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2429 2.00000
2 -24.4957 2.00000
3 -24.3054 2.00000
4 -24.1693 2.00000
5 -16.8443 2.00000
6 -16.1645 2.00000
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10 -11.4496 2.00000
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14 -10.2982 2.00000
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18 -9.8403 2.00000
19 -9.7364 2.00000
20 -9.6096 2.00000
21 -7.5733 2.00000
22 -7.3467 2.00000
23 -7.0476 2.00000
24 -6.5835 2.00000
25 -6.4639 2.00000
26 -6.1268 2.00000
27 -5.9015 2.00000
28 -5.6478 2.00000
29 -2.8002 0.97184
30 0.0350 -0.00000
31 0.0995 -0.00000
32 0.7244 -0.00000
33 1.1882 -0.00000
34 1.2657 -0.00000
35 1.3826 -0.00000
36 1.4112 -0.00000
37 1.6703 -0.00000
38 1.6926 -0.00000
39 1.7335 -0.00000
40 2.0363 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2427 2.00000
2 -24.4958 2.00000
3 -24.3055 2.00000
4 -24.1694 2.00000
5 -16.8445 2.00000
6 -16.1649 2.00000
7 -16.0424 2.00000
8 -15.9235 2.00000
9 -12.7377 2.00000
10 -11.4506 2.00000
11 -11.3744 2.00000
12 -11.1953 2.00000
13 -10.4386 2.00000
14 -10.2976 2.00000
15 -10.1843 2.00000
16 -10.1537 2.00000
17 -10.0145 2.00000
18 -9.8409 2.00000
19 -9.7366 2.00000
20 -9.6074 2.00000
21 -7.5693 2.00000
22 -7.3507 2.00000
23 -7.0479 2.00000
24 -6.5841 2.00000
25 -6.4635 2.00000
26 -6.1277 2.00000
27 -5.8998 2.00000
28 -5.6477 2.00000
29 -2.8069 1.02861
30 -0.1475 -0.00000
31 0.3350 -0.00000
32 0.8635 -0.00000
33 1.0441 -0.00000
34 1.1778 -0.00000
35 1.2516 -0.00000
36 1.4643 -0.00000
37 1.5038 -0.00000
38 1.6708 -0.00000
39 1.7182 -0.00000
40 2.2109 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2429 2.00000
2 -24.4958 2.00000
3 -24.3054 2.00000
4 -24.1694 2.00000
5 -16.8446 2.00000
6 -16.1646 2.00000
7 -16.0425 2.00000
8 -15.9237 2.00000
9 -12.7373 2.00000
10 -11.4500 2.00000
11 -11.3738 2.00000
12 -11.1956 2.00000
13 -10.4406 2.00000
14 -10.2978 2.00000
15 -10.1841 2.00000
16 -10.1506 2.00000
17 -10.0147 2.00000
18 -9.8401 2.00000
19 -9.7393 2.00000
20 -9.6091 2.00000
21 -7.5703 2.00000
22 -7.3491 2.00000
23 -7.0478 2.00000
24 -6.5828 2.00000
25 -6.4634 2.00000
26 -6.1273 2.00000
27 -5.9014 2.00000
28 -5.6492 2.00000
29 -2.7996 0.96640
30 -0.0224 -0.00000
31 0.2281 -0.00000
32 0.7905 -0.00000
33 1.0260 -0.00000
34 1.2255 -0.00000
35 1.2648 -0.00000
36 1.4578 -0.00000
37 1.4983 -0.00000
38 1.6838 -0.00000
39 1.8364 -0.00000
40 2.0659 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2427 2.00000
2 -24.4959 2.00000
3 -24.3053 2.00000
4 -24.1694 2.00000
5 -16.8442 2.00000
6 -16.1646 2.00000
7 -16.0429 2.00000
8 -15.9238 2.00000
9 -12.7374 2.00000
10 -11.4501 2.00000
11 -11.3736 2.00000
12 -11.1947 2.00000
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14 -10.2981 2.00000
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16 -10.1537 2.00000
17 -10.0139 2.00000
18 -9.8414 2.00000
19 -9.7368 2.00000
20 -9.6073 2.00000
21 -7.5723 2.00000
22 -7.3474 2.00000
23 -7.0470 2.00000
24 -6.5837 2.00000
25 -6.4638 2.00000
26 -6.1276 2.00000
27 -5.9007 2.00000
28 -5.6469 2.00000
29 -2.8082 1.03958
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31 0.2555 -0.00000
32 0.5690 -0.00000
33 0.6900 -0.00000
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35 1.3441 -0.00000
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37 1.7169 -0.00000
38 1.7802 -0.00000
39 1.8858 -0.00000
40 2.0568 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2427 2.00000
2 -24.4959 2.00000
3 -24.3054 2.00000
4 -24.1693 2.00000
5 -16.8444 2.00000
6 -16.1648 2.00000
7 -16.0425 2.00000
8 -15.9236 2.00000
9 -12.7376 2.00000
10 -11.4507 2.00000
11 -11.3743 2.00000
12 -11.1953 2.00000
13 -10.4392 2.00000
14 -10.2976 2.00000
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16 -10.1508 2.00000
17 -10.0149 2.00000
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20 -9.6067 2.00000
21 -7.5694 2.00000
22 -7.3500 2.00000
23 -7.0473 2.00000
24 -6.5829 2.00000
25 -6.4633 2.00000
26 -6.1279 2.00000
27 -5.9003 2.00000
28 -5.6484 2.00000
29 -2.8068 1.02727
30 0.1190 -0.00000
31 0.3321 -0.00000
32 0.5217 -0.00000
33 0.7360 -0.00000
34 1.0370 -0.00000
35 1.3529 -0.00000
36 1.4977 -0.00000
37 1.7181 -0.00000
38 1.7786 -0.00000
39 1.9246 -0.00000
40 2.1071 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2428 2.00000
2 -24.4958 2.00000
3 -24.3054 2.00000
4 -24.1693 2.00000
5 -16.8442 2.00000
6 -16.1644 2.00000
7 -16.0429 2.00000
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10 -11.4496 2.00000
11 -11.3731 2.00000
12 -11.1948 2.00000
13 -10.4423 2.00000
14 -10.2982 2.00000
15 -10.1841 2.00000
16 -10.1507 2.00000
17 -10.0140 2.00000
18 -9.8408 2.00000
19 -9.7395 2.00000
20 -9.6090 2.00000
21 -7.5731 2.00000
22 -7.3458 2.00000
23 -7.0470 2.00000
24 -6.5827 2.00000
25 -6.4641 2.00000
26 -6.1269 2.00000
27 -5.9019 2.00000
28 -5.6487 2.00000
29 -2.8008 0.97688
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33 0.7247 -0.00000
34 0.8526 -0.00000
35 1.4353 -0.00000
36 1.4638 -0.00000
37 1.7751 -0.00000
38 1.7943 -0.00000
39 1.9599 -0.00000
40 2.1344 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2426 2.00000
2 -24.4954 2.00000
3 -24.3049 2.00000
4 -24.1690 2.00000
5 -16.8439 2.00000
6 -16.1645 2.00000
7 -16.0428 2.00000
8 -15.9238 2.00000
9 -12.7369 2.00000
10 -11.4499 2.00000
11 -11.3731 2.00000
12 -11.1944 2.00000
13 -10.4406 2.00000
14 -10.2976 2.00000
15 -10.1838 2.00000
16 -10.1505 2.00000
17 -10.0141 2.00000
18 -9.8417 2.00000
19 -9.7392 2.00000
20 -9.6061 2.00000
21 -7.5717 2.00000
22 -7.3464 2.00000
23 -7.0459 2.00000
24 -6.5818 2.00000
25 -6.4633 2.00000
26 -6.1269 2.00000
27 -5.9003 2.00000
28 -5.6470 2.00000
29 -2.8077 1.03531
30 0.3746 -0.00000
31 0.4544 -0.00000
32 0.5117 -0.00000
33 0.6873 -0.00000
34 0.8085 -0.00000
35 0.9379 -0.00000
36 1.2130 -0.00000
37 1.3443 -0.00000
38 2.0257 -0.00000
39 2.1458 -0.00000
40 2.2202 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.613 27.371 -0.007 -0.003 0.001 -0.012 -0.005 0.001
27.371 38.202 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.007 -0.009 4.347 0.000 0.001 8.110 0.000 0.001
-0.003 -0.004 0.000 4.345 -0.000 0.000 8.106 -0.001
0.001 0.001 0.001 -0.000 4.347 0.001 -0.001 8.110
-0.012 -0.017 8.110 0.000 0.001 15.140 0.001 0.003
-0.005 -0.007 0.000 8.106 -0.001 0.001 15.132 -0.001
0.001 0.002 0.001 -0.001 8.110 0.003 -0.001 15.140
total augmentation occupancy for first ion, spin component: 1
12.885 -6.846 -0.058 0.044 -0.022 0.018 -0.021 0.002
-6.846 3.816 0.086 -0.005 0.005 -0.023 0.008 0.002
-0.058 0.086 5.861 -0.145 0.165 -1.933 0.062 -0.087
0.044 -0.005 -0.145 5.648 0.244 0.061 -1.820 -0.092
-0.022 0.005 0.165 0.244 6.110 -0.087 -0.091 -2.015
0.018 -0.023 -1.933 0.061 -0.087 0.660 -0.024 0.036
-0.021 0.008 0.062 -1.820 -0.091 -0.024 0.612 0.034
0.002 0.002 -0.087 -0.092 -2.015 0.036 0.034 0.691
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 799.49499 749.54007 260.11445 -353.17339 155.51457 -15.00449
Hartree 1478.79196 1445.82097 1110.06845 -236.98580 108.56618 -13.75369
E(xc) -233.52103 -233.44891 -234.00718 -0.21928 0.20284 0.05007
Local -2893.12319 -2808.39836 -2009.22349 575.63934 -257.36665 28.84090
n-local -116.35361 -117.06457 -120.94610 -3.83493 1.47226 0.45001
augment 21.78772 21.62200 23.57069 1.20228 -0.61092 -0.08690
Kinetic 927.30928 925.82953 954.65878 17.68609 -7.69423 -0.59539
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3663563 -3.8517454 -3.5168599 0.3143120 0.0840498 -0.0994903
in kB -5.3934998 -6.1711792 -5.6346332 0.5035836 0.1346627 -0.1594010
external PRESSURE = -5.7331041 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+02 0.319E+02 0.181E+01 -.110E+02 -.293E+02 -.718E+00 0.389E+00 -.250E+01 -.114E+01 0.325E-02 0.400E-02 0.275E-02
-.170E+03 -.115E+03 0.986E+02 0.201E+03 0.112E+03 -.977E+02 -.302E+02 0.291E+01 -.915E+00 0.227E-02 -.208E-02 0.722E-03
-.818E+02 0.152E+03 -.208E+03 0.900E+02 -.185E+03 0.218E+03 -.811E+01 0.331E+02 -.995E+01 0.431E-02 0.113E-02 0.780E-02
0.507E+02 0.229E+03 0.791E+02 -.740E+02 -.251E+03 -.818E+02 0.231E+02 0.226E+02 0.264E+01 -.409E-03 0.352E-02 0.330E-02
0.195E+03 0.168E+03 0.223E+02 -.203E+03 -.200E+03 -.300E+02 0.812E+01 0.319E+02 0.768E+01 -.868E-02 0.484E-02 0.209E-02
0.371E+02 -.186E+03 0.115E+03 -.400E+02 0.192E+03 -.118E+03 0.289E+01 -.584E+01 0.301E+01 0.141E-02 -.363E-02 0.168E-02
-.573E+02 -.124E+03 -.176E+03 0.587E+02 0.129E+03 0.180E+03 -.139E+01 -.514E+01 -.397E+01 0.180E-03 -.519E-02 -.171E-02
-.187E+03 0.910E+02 0.759E+02 0.194E+03 -.922E+02 -.778E+02 -.717E+01 0.108E+01 0.196E+01 0.451E-02 0.965E-03 0.142E-03
0.193E+03 -.896E+02 -.338E+02 -.198E+03 0.940E+02 0.349E+02 0.522E+01 -.450E+01 -.848E+00 -.176E-02 0.132E-02 0.184E-02
-.235E+02 -.734E+02 -.830E+01 0.258E+02 0.781E+02 0.103E+02 -.234E+01 -.472E+01 -.205E+01 0.362E-03 0.332E-05 0.324E-03
0.623E+02 -.384E+02 0.111E+02 -.677E+02 0.386E+02 -.101E+02 0.551E+01 -.176E+00 -.110E+01 -.340E-03 -.998E-04 0.144E-03
-.397E+01 -.230E+02 0.772E+02 0.465E+01 0.230E+02 -.828E+02 -.638E+00 -.295E-01 0.558E+01 0.333E-03 -.489E-03 -.438E-03
0.352E+02 -.623E+02 -.261E+02 -.391E+02 0.662E+02 0.253E+02 0.395E+01 -.378E+01 0.871E+00 0.275E-03 -.478E-03 0.231E-03
-.674E+02 -.419E+02 -.151E+02 0.724E+02 0.442E+02 0.140E+02 -.498E+01 -.231E+01 0.115E+01 -.238E-03 -.631E-03 0.592E-04
-.561E+01 0.335E+01 -.774E+02 0.547E+01 -.487E+01 0.830E+02 0.129E+00 0.143E+01 -.551E+01 0.466E-04 -.537E-03 -.742E-03
-.493E+02 -.293E+02 0.517E+02 0.511E+02 0.336E+02 -.548E+02 -.178E+01 -.433E+01 0.318E+01 0.560E-03 0.663E-03 -.282E-03
-.274E+02 0.631E+02 0.429E+02 0.279E+02 -.679E+02 -.460E+02 -.505E+00 0.481E+01 0.305E+01 0.622E-03 -.358E-03 -.383E-03
-.620E+02 0.242E+02 -.411E+02 0.652E+02 -.246E+02 0.457E+02 -.314E+01 0.453E+00 -.467E+01 0.595E-03 0.186E-03 0.863E-03
0.160E+02 -.612E+02 -.437E+02 -.141E+02 0.654E+02 0.468E+02 -.189E+01 -.421E+01 -.306E+01 -.549E-03 -.557E-03 0.115E-03
0.670E+02 0.159E+02 -.358E+02 -.713E+02 -.182E+02 0.386E+02 0.440E+01 0.222E+01 -.279E+01 0.530E-03 0.346E-04 0.186E-03
0.503E+02 -.314E+02 0.532E+02 -.523E+02 0.334E+02 -.582E+02 0.197E+01 -.201E+01 0.494E+01 0.240E-04 -.340E-03 0.104E-02
0.248E+02 0.356E+02 0.377E+02 -.249E+02 -.356E+02 -.377E+02 0.618E-01 0.190E-01 -.937E-02 -.525E-03 -.187E-03 -.581E-03
-----------------------------------------------------------------------------------------------
0.640E+01 -.610E+02 0.193E+01 -.533E-13 -.114E-12 -.355E-13 -.639E+01 0.610E+02 -.196E+01 0.677E-02 0.210E-02 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24640 6.11174 4.97922 0.053478 0.061040 -0.041730
5.80776 7.45952 4.23502 0.078020 0.047243 -0.001207
5.88839 6.06739 6.48933 0.038174 0.043255 0.122545
5.80070 4.72481 4.25464 -0.165546 0.059818 -0.029527
3.62380 5.98625 4.93830 -0.190040 -0.053089 -0.044676
5.16062 8.58980 3.65384 -0.025465 0.005536 -0.030222
6.08224 7.24352 7.28181 -0.020588 0.004769 -0.101784
7.18429 4.57181 3.90926 0.161495 -0.040336 -0.034686
2.64584 6.99741 5.17207 0.041753 -0.072564 0.209491
5.61883 9.50589 4.05925 -0.008097 -0.022169 -0.023844
4.08299 8.60821 3.87872 0.091344 0.045718 -0.074920
5.28882 8.58738 2.55877 0.035333 -0.057466 0.051191
5.28903 7.98756 7.09545 0.075943 0.072140 0.084933
7.06070 7.69822 7.05556 -0.044084 0.033429 0.005170
6.05599 6.96411 8.34346 -0.017055 -0.080291 0.017145
7.52768 5.41870 3.29465 0.048653 -0.018629 0.041808
7.27835 3.64586 3.32561 -0.057431 -0.011366 0.000750
7.79476 4.48899 4.82257 -0.025735 0.045751 -0.025967
3.04348 7.83223 5.77576 -0.062159 -0.016758 -0.015454
1.79286 6.56264 5.71541 0.068486 -0.091699 0.011277
2.27613 7.39120 4.21643 -0.047488 0.043614 -0.106204
4.83405 3.85441 3.06074 -0.028990 0.002055 -0.014088
-----------------------------------------------------------------------------------
total drift: 0.016169 0.000283 -0.009321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8665366262 eV
energy without entropy= -115.8101836943 energy(sigma->0) = -115.84775232
d Force = 0.2198850E-03[-0.495E-04, 0.489E-03] d Energy = 0.2518227E-03-0.319E-04
d Force =-0.2721869E+00[-0.272E+00,-0.272E+00] d Ewald =-0.2721875E+00 0.671E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4017047E-02 (-0.1135448E+00)
number of electron 57.0000015 magnetization
augmentation part 3.0794416 magnetization
free energy = -0.115870549601E+03 energy without entropy= -0.115814200036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1935751E-02 (-0.2335515E-02)
number of electron 57.0000015 magnetization
augmentation part 3.0779681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0149
1.0149
free energy = -0.115872485353E+03 energy without entropy= -0.115816135746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2080567E-03 (-0.5998551E-04)
number of electron 57.0000015 magnetization
augmentation part 3.0783271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
0.9841 2.1255
free energy = -0.115872277296E+03 energy without entropy= -0.115815927557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1526855E-04 (-0.4860289E-04)
number of electron 57.0000015 magnetization
augmentation part 3.0783886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
2.2579 0.9765 0.9765
free energy = -0.115872262027E+03 energy without entropy= -0.115815912317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2108632E-05 (-0.8888570E-05)
number of electron 57.0000015 magnetization
augmentation part 3.0783886 magnetization
free energy = -0.115872264136E+03 energy without entropy= -0.115815914419E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6511 2 -79.7999 3 -79.6493 4 -80.2233 5 -79.8181
6 -58.9797 7 -58.9096 8 -58.8835 9 -59.1397 10 -41.1843
11 -41.3883 12 -41.1990 13 -41.2874 14 -41.1042 15 -41.1291
16 -41.1724 17 -41.1569 18 -41.1964 19 -41.4627 20 -41.3075
21 -41.3078 22 -39.1353
E-fermi : -2.7953 XC(G=0): -2.5436 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4563 2.00000
3 -24.2979 2.00000
4 -24.1680 2.00000
5 -16.8349 2.00000
6 -16.1716 2.00000
7 -16.0347 2.00000
8 -15.9322 2.00000
9 -12.7263 2.00000
10 -11.4385 2.00000
11 -11.3607 2.00000
12 -11.1880 2.00000
13 -10.4312 2.00000
14 -10.2805 2.00000
15 -10.1712 2.00000
16 -10.1572 2.00000
17 -10.0034 2.00000
18 -9.8315 2.00000
19 -9.7348 2.00000
20 -9.6171 2.00000
21 -7.5779 2.00000
22 -7.3631 2.00000
23 -7.0442 2.00000
24 -6.5809 2.00000
25 -6.4652 2.00000
26 -6.1285 2.00000
27 -5.8922 2.00000
28 -5.6483 2.00000
29 -2.7898 0.95313
30 -0.2755 -0.00000
31 0.7055 -0.00000
32 0.8132 -0.00000
33 0.9520 -0.00000
34 1.0996 -0.00000
35 1.2058 -0.00000
36 1.3329 -0.00000
37 1.6551 -0.00000
38 1.8844 -0.00000
39 2.0630 -0.00000
40 2.1453 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4566 2.00000
3 -24.2983 2.00000
4 -24.1683 2.00000
5 -16.8348 2.00000
6 -16.1717 2.00000
7 -16.0354 2.00000
8 -15.9328 2.00000
9 -12.7264 2.00000
10 -11.4387 2.00000
11 -11.3602 2.00000
12 -11.1879 2.00000
13 -10.4334 2.00000
14 -10.2813 2.00000
15 -10.1718 2.00000
16 -10.1580 2.00000
17 -10.0035 2.00000
18 -9.8326 2.00000
19 -9.7356 2.00000
20 -9.6176 2.00000
21 -7.5818 2.00000
22 -7.3607 2.00000
23 -7.0441 2.00000
24 -6.5814 2.00000
25 -6.4667 2.00000
26 -6.1294 2.00000
27 -5.8938 2.00000
28 -5.6490 2.00000
29 -2.7919 0.97105
30 0.0326 -0.00000
31 0.1023 -0.00000
32 0.7230 -0.00000
33 1.1880 -0.00000
34 1.2647 -0.00000
35 1.3828 -0.00000
36 1.4121 -0.00000
37 1.6698 -0.00000
38 1.6921 -0.00000
39 1.7274 -0.00000
40 2.0339 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4567 2.00000
3 -24.2983 2.00000
4 -24.1684 2.00000
5 -16.8350 2.00000
6 -16.1721 2.00000
7 -16.0349 2.00000
8 -15.9324 2.00000
9 -12.7268 2.00000
10 -11.4396 2.00000
11 -11.3614 2.00000
12 -11.1885 2.00000
13 -10.4302 2.00000
14 -10.2810 2.00000
15 -10.1717 2.00000
16 -10.1581 2.00000
17 -10.0042 2.00000
18 -9.8331 2.00000
19 -9.7357 2.00000
20 -9.6153 2.00000
21 -7.5777 2.00000
22 -7.3648 2.00000
23 -7.0445 2.00000
24 -6.5820 2.00000
25 -6.4663 2.00000
26 -6.1303 2.00000
27 -5.8921 2.00000
28 -5.6488 2.00000
29 -2.7988 1.02926
30 -0.1451 -0.00000
31 0.3309 -0.00000
32 0.8638 -0.00000
33 1.0414 -0.00000
34 1.1758 -0.00000
35 1.2517 -0.00000
36 1.4598 -0.00000
37 1.5038 -0.00000
38 1.6691 -0.00000
39 1.7178 -0.00000
40 2.2095 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2176 2.00000
2 -24.4567 2.00000
3 -24.2983 2.00000
4 -24.1684 2.00000
5 -16.8351 2.00000
6 -16.1718 2.00000
7 -16.0350 2.00000
8 -15.9326 2.00000
9 -12.7264 2.00000
10 -11.4390 2.00000
11 -11.3609 2.00000
12 -11.1888 2.00000
13 -10.4323 2.00000
14 -10.2809 2.00000
15 -10.1719 2.00000
16 -10.1547 2.00000
17 -10.0045 2.00000
18 -9.8321 2.00000
19 -9.7384 2.00000
20 -9.6171 2.00000
21 -7.5788 2.00000
22 -7.3631 2.00000
23 -7.0444 2.00000
24 -6.5809 2.00000
25 -6.4660 2.00000
26 -6.1298 2.00000
27 -5.8938 2.00000
28 -5.6503 2.00000
29 -2.7912 0.96557
30 -0.0237 -0.00000
31 0.2301 -0.00000
32 0.7904 -0.00000
33 1.0241 -0.00000
34 1.2212 -0.00000
35 1.2618 -0.00000
36 1.4547 -0.00000
37 1.4992 -0.00000
38 1.6796 -0.00000
39 1.8429 -0.00000
40 2.0659 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4568 2.00000
3 -24.2983 2.00000
4 -24.1684 2.00000
5 -16.8347 2.00000
6 -16.1719 2.00000
7 -16.0354 2.00000
8 -15.9327 2.00000
9 -12.7265 2.00000
10 -11.4392 2.00000
11 -11.3606 2.00000
12 -11.1878 2.00000
13 -10.4321 2.00000
14 -10.2814 2.00000
15 -10.1719 2.00000
16 -10.1583 2.00000
17 -10.0036 2.00000
18 -9.8337 2.00000
19 -9.7360 2.00000
20 -9.6151 2.00000
21 -7.5808 2.00000
22 -7.3615 2.00000
23 -7.0436 2.00000
24 -6.5815 2.00000
25 -6.4666 2.00000
26 -6.1301 2.00000
27 -5.8931 2.00000
28 -5.6481 2.00000
29 -2.8001 1.04045
30 0.1153 -0.00000
31 0.2580 -0.00000
32 0.5651 -0.00000
33 0.6887 -0.00000
34 1.1982 -0.00000
35 1.3424 -0.00000
36 1.6131 -0.00000
37 1.7139 -0.00000
38 1.7836 -0.00000
39 1.8823 -0.00000
40 2.0547 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4568 2.00000
3 -24.2983 2.00000
4 -24.1683 2.00000
5 -16.8349 2.00000
6 -16.1721 2.00000
7 -16.0349 2.00000
8 -15.9325 2.00000
9 -12.7267 2.00000
10 -11.4397 2.00000
11 -11.3613 2.00000
12 -11.1885 2.00000
13 -10.4309 2.00000
14 -10.2809 2.00000
15 -10.1719 2.00000
16 -10.1551 2.00000
17 -10.0047 2.00000
18 -9.8336 2.00000
19 -9.7386 2.00000
20 -9.6145 2.00000
21 -7.5778 2.00000
22 -7.3640 2.00000
23 -7.0439 2.00000
24 -6.5809 2.00000
25 -6.4659 2.00000
26 -6.1305 2.00000
27 -5.8927 2.00000
28 -5.6495 2.00000
29 -2.7986 1.02798
30 0.1194 -0.00000
31 0.3365 -0.00000
32 0.5194 -0.00000
33 0.7284 -0.00000
34 1.0364 -0.00000
35 1.3495 -0.00000
36 1.4975 -0.00000
37 1.7185 -0.00000
38 1.7759 -0.00000
39 1.9270 -0.00000
40 2.1089 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2176 2.00000
2 -24.4567 2.00000
3 -24.2983 2.00000
4 -24.1683 2.00000
5 -16.8347 2.00000
6 -16.1716 2.00000
7 -16.0354 2.00000
8 -15.9329 2.00000
9 -12.7261 2.00000
10 -11.4387 2.00000
11 -11.3601 2.00000
12 -11.1880 2.00000
13 -10.4341 2.00000
14 -10.2813 2.00000
15 -10.1716 2.00000
16 -10.1550 2.00000
17 -10.0039 2.00000
18 -9.8329 2.00000
19 -9.7387 2.00000
20 -9.6169 2.00000
21 -7.5817 2.00000
22 -7.3598 2.00000
23 -7.0436 2.00000
24 -6.5806 2.00000
25 -6.4668 2.00000
26 -6.1294 2.00000
27 -5.8943 2.00000
28 -5.6499 2.00000
29 -2.7925 0.97628
30 0.2584 -0.00000
31 0.3211 -0.00000
32 0.4714 -0.00000
33 0.7295 -0.00000
34 0.8525 -0.00000
35 1.4341 -0.00000
36 1.4644 -0.00000
37 1.7693 -0.00000
38 1.7880 -0.00000
39 1.9571 -0.00000
40 2.1343 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4563 2.00000
3 -24.2978 2.00000
4 -24.1679 2.00000
5 -16.8343 2.00000
6 -16.1717 2.00000
7 -16.0352 2.00000
8 -15.9326 2.00000
9 -12.7261 2.00000
10 -11.4390 2.00000
11 -11.3601 2.00000
12 -11.1875 2.00000
13 -10.4323 2.00000
14 -10.2809 2.00000
15 -10.1712 2.00000
16 -10.1550 2.00000
17 -10.0039 2.00000
18 -9.8339 2.00000
19 -9.7384 2.00000
20 -9.6138 2.00000
21 -7.5802 2.00000
22 -7.3604 2.00000
23 -7.0425 2.00000
24 -6.5798 2.00000
25 -6.4660 2.00000
26 -6.1295 2.00000
27 -5.8927 2.00000
28 -5.6481 2.00000
29 -2.7996 1.03627
30 0.3755 -0.00000
31 0.4538 -0.00000
32 0.5131 -0.00000
33 0.6843 -0.00000
34 0.8083 -0.00000
35 0.9389 -0.00000
36 1.2108 -0.00000
37 1.3430 -0.00000
38 2.0237 -0.00000
39 2.1410 -0.00000
40 2.2097 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.612 27.370 -0.006 -0.002 0.001 -0.012 -0.004 0.001
27.370 38.201 -0.009 -0.003 0.001 -0.017 -0.006 0.002
-0.006 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.345 -0.000 0.000 8.106 -0.000
0.001 0.001 0.001 -0.000 4.347 0.001 -0.000 8.110
-0.012 -0.017 8.109 0.000 0.001 15.139 0.001 0.003
-0.004 -0.006 0.000 8.106 -0.000 0.001 15.132 -0.001
0.001 0.002 0.001 -0.000 8.110 0.003 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.843 -6.821 -0.070 0.070 -0.027 0.024 -0.030 0.004
-6.821 3.802 0.092 -0.022 0.009 -0.026 0.014 0.001
-0.070 0.092 5.833 -0.129 0.174 -1.921 0.056 -0.091
0.070 -0.022 -0.129 5.647 0.258 0.055 -1.820 -0.098
-0.027 0.009 0.174 0.258 6.086 -0.090 -0.097 -2.006
0.024 -0.026 -1.921 0.055 -0.090 0.656 -0.021 0.037
-0.030 0.014 0.056 -1.820 -0.097 -0.021 0.612 0.037
0.004 0.001 -0.091 -0.098 -2.006 0.037 0.037 0.687
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 797.55234 746.91206 260.64429 -349.14268 157.80104 -14.38655
Hartree 1477.38164 1443.75621 1109.83276 -234.53264 109.50115 -13.59224
E(xc) -233.50554 -233.42981 -233.98695 -0.21709 0.20646 0.05258
Local -2889.72122 -2803.77888 -2009.46854 569.38423 -260.33590 28.06694
n-local -116.31338 -117.09966 -120.89676 -3.79779 1.50436 0.47105
augment 21.76795 21.62161 23.55574 1.18872 -0.62277 -0.09004
Kinetic 927.18582 925.88629 954.48135 17.42703 -7.89856 -0.64189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4048646 -3.8846593 -3.5905751 0.3097719 0.1557799 -0.1201544
in kB -5.4551969 -6.2239130 -5.7527380 0.4963095 0.2495871 -0.1925086
external PRESSURE = -5.8106160 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.102E+02 0.313E+02 0.196E+01 -.106E+02 -.288E+02 -.874E+00 0.401E+00 -.239E+01 -.120E+01 0.169E-02 -.543E-02 -.112E-02
-.170E+03 -.115E+03 0.974E+02 0.200E+03 0.112E+03 -.963E+02 -.302E+02 0.277E+01 -.108E+01 0.103E-01 0.183E-01 -.446E-02
-.815E+02 0.152E+03 -.207E+03 0.896E+02 -.185E+03 0.218E+03 -.804E+01 0.331E+02 -.100E+02 0.641E-03 -.498E-02 0.567E-03
0.502E+02 0.228E+03 0.802E+02 -.732E+02 -.251E+03 -.832E+02 0.230E+02 0.226E+02 0.296E+01 -.322E-02 -.430E-02 -.103E-01
0.194E+03 0.168E+03 0.235E+02 -.202E+03 -.200E+03 -.316E+02 0.793E+01 0.319E+02 0.809E+01 0.245E-02 -.139E-01 -.221E-02
0.373E+02 -.185E+03 0.115E+03 -.402E+02 0.191E+03 -.118E+03 0.291E+01 -.585E+01 0.305E+01 0.627E-02 0.104E-02 -.306E-02
-.573E+02 -.124E+03 -.176E+03 0.587E+02 0.129E+03 0.180E+03 -.139E+01 -.518E+01 -.391E+01 0.291E-02 0.331E-02 0.386E-02
-.186E+03 0.907E+02 0.749E+02 0.193E+03 -.918E+02 -.768E+02 -.722E+01 0.109E+01 0.193E+01 0.487E-02 -.262E-02 -.223E-03
0.193E+03 -.894E+02 -.346E+02 -.198E+03 0.939E+02 0.356E+02 0.526E+01 -.438E+01 -.102E+01 -.406E-02 -.104E-01 0.864E-02
-.237E+02 -.734E+02 -.836E+01 0.261E+02 0.782E+02 0.104E+02 -.237E+01 -.473E+01 -.207E+01 -.365E-03 -.182E-02 -.100E-02
0.626E+02 -.383E+02 0.112E+02 -.682E+02 0.385E+02 -.101E+02 0.557E+01 -.188E+00 -.109E+01 0.286E-02 0.552E-03 -.800E-03
-.427E+01 -.227E+02 0.775E+02 0.498E+01 0.227E+02 -.831E+02 -.677E+00 0.164E-01 0.562E+01 0.214E-03 0.270E-03 0.240E-02
0.352E+02 -.624E+02 -.262E+02 -.390E+02 0.662E+02 0.255E+02 0.395E+01 -.381E+01 0.834E+00 -.253E-03 0.612E-03 0.456E-03
-.674E+02 -.418E+02 -.152E+02 0.723E+02 0.442E+02 0.141E+02 -.498E+01 -.232E+01 0.113E+01 0.131E-02 0.196E-03 0.320E-03
-.563E+01 0.365E+01 -.772E+02 0.549E+01 -.514E+01 0.826E+02 0.128E+00 0.145E+01 -.545E+01 0.484E-03 -.133E-03 0.112E-02
-.492E+02 -.294E+02 0.517E+02 0.511E+02 0.338E+02 -.549E+02 -.179E+01 -.436E+01 0.321E+01 0.239E-03 -.188E-02 0.765E-03
-.273E+02 0.632E+02 0.429E+02 0.277E+02 -.682E+02 -.460E+02 -.479E+00 0.485E+01 0.308E+01 0.775E-03 0.148E-02 0.981E-03
-.618E+02 0.242E+02 -.414E+02 0.650E+02 -.246E+02 0.461E+02 -.314E+01 0.457E+00 -.473E+01 0.118E-03 -.376E-03 -.109E-02
0.160E+02 -.611E+02 -.436E+02 -.142E+02 0.653E+02 0.466E+02 -.187E+01 -.421E+01 -.303E+01 0.252E-03 0.687E-03 0.263E-02
0.670E+02 0.162E+02 -.359E+02 -.714E+02 -.186E+02 0.387E+02 0.443E+01 0.225E+01 -.280E+01 -.151E-02 -.145E-02 0.161E-02
0.501E+02 -.313E+02 0.528E+02 -.521E+02 0.333E+02 -.575E+02 0.193E+01 -.198E+01 0.484E+01 -.160E-02 -.264E-03 -.149E-02
0.248E+02 0.356E+02 0.377E+02 -.249E+02 -.356E+02 -.377E+02 0.626E-01 0.183E-01 -.932E-02 0.132E-02 0.160E-03 0.531E-03
-----------------------------------------------------------------------------------------------
0.661E+01 -.611E+02 0.167E+01 0.568E-13 -.171E-12 0.853E-13 -.663E+01 0.611E+02 -.166E+01 0.257E-01 -.209E-01 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24670 6.11377 4.97910 0.044784 0.094770 -0.118756
5.81040 7.46449 4.23633 0.027500 -0.022884 0.038373
5.88717 6.07083 6.48904 0.043104 0.048227 0.118283
5.79583 4.72586 4.25005 -0.019319 0.074397 -0.030928
3.62359 5.98548 4.93496 -0.169853 -0.056018 -0.020636
5.16267 8.59369 3.64991 0.089903 -0.082944 0.037810
6.08249 7.24610 7.28140 -0.005578 -0.037507 0.051390
7.18710 4.57143 3.90841 -0.079099 -0.014649 0.004213
2.64297 6.99065 5.17759 0.069953 0.109814 -0.032029
5.62314 9.50583 4.05610 0.002020 0.047773 -0.021632
4.08807 8.61397 3.87115 -0.027575 0.036344 -0.043083
5.29617 8.58370 2.55889 0.036385 -0.031815 -0.052719
5.29090 7.99299 7.10174 0.059698 0.060953 0.061239
7.06136 7.70116 7.05794 -0.041980 0.023643 -0.003949
6.05636 6.96015 8.34498 -0.008095 -0.033546 -0.081696
7.52831 5.41654 3.29468 0.078611 0.037844 0.008973
7.27631 3.64707 3.32646 -0.034861 -0.079405 -0.037820
7.79025 4.48878 4.82327 0.021174 0.040719 0.030894
3.03942 7.82961 5.77973 -0.078368 -0.069896 -0.033357
1.79363 6.55315 5.71865 0.010014 -0.124862 0.055308
2.26998 7.38867 4.21701 0.004701 -0.025661 0.081508
4.83089 3.85374 3.05847 -0.023117 0.004701 -0.011386
-----------------------------------------------------------------------------------
total drift: 0.011969 -0.001856 0.001625
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8722641359 eV
energy without entropy= -115.8159144195 energy(sigma->0) = -115.85348090
d Force = 0.5766799E-02[ 0.248E-02, 0.905E-02] d Energy = 0.5727510E-02 0.393E-04
d Force = 0.4040838E+01[ 0.405E+01, 0.403E+01] d Ewald = 0.4040812E+01 0.258E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005728 1 .order -0.005767 -0.009049 -0.002485
(g-gl).g = 0.140E-01 g.g = 0.144E-01 gl.gl = 0.232E-01
g(Force) = 0.144E-01 g(Stress)= 0.000E+00 ortho = 0.475E-03
gamma = 0.60137
trial = 0.61708
opt step = 0.85066 (harmonic = 0.85066) maximal distance =0.01013002
next E = -115.872774 (d E = -0.00624)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2395778E-03 (-0.1628779E-01)
number of electron 57.0000016 magnetization
augmentation part 3.0780506 magnetization
free energy = -0.115872501605E+03 energy without entropy= -0.115816153151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2890745E-03 (-0.3418079E-03)
number of electron 57.0000016 magnetization
augmentation part 3.0774294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0140
1.0140
free energy = -0.115872790680E+03 energy without entropy= -0.115816442236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2762866E-04 (-0.8051410E-05)
number of electron 57.0000016 magnetization
augmentation part 3.0775863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
0.9740 2.1920
free energy = -0.115872763051E+03 energy without entropy= -0.115816414565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6773216E-06 (-0.7884507E-05)
number of electron 57.0000016 magnetization
augmentation part 3.0775863 magnetization
free energy = -0.115872763728E+03 energy without entropy= -0.115816415251E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6500 2 -79.7928 3 -79.6553 4 -80.2174 5 -79.8145
6 -58.9732 7 -58.9109 8 -58.8837 9 -59.1394 10 -41.1886
11 -41.3985 12 -41.2077 13 -41.2881 14 -41.1047 15 -41.1156
16 -41.1863 17 -41.1702 18 -41.2121 19 -41.4541 20 -41.3170
21 -41.2799 22 -39.1341
E-fermi : -2.7923 XC(G=0): -2.5418 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2078 2.00000
2 -24.4418 2.00000
3 -24.2948 2.00000
4 -24.1666 2.00000
5 -16.8310 2.00000
6 -16.1741 2.00000
7 -16.0312 2.00000
8 -15.9359 2.00000
9 -12.7219 2.00000
10 -11.4339 2.00000
11 -11.3560 2.00000
12 -11.1851 2.00000
13 -10.4280 2.00000
14 -10.2738 2.00000
15 -10.1673 2.00000
16 -10.1582 2.00000
17 -10.0000 2.00000
18 -9.8272 2.00000
19 -9.7343 2.00000
20 -9.6191 2.00000
21 -7.5817 2.00000
22 -7.3681 2.00000
23 -7.0425 2.00000
24 -6.5798 2.00000
25 -6.4663 2.00000
26 -6.1288 2.00000
27 -5.8891 2.00000
28 -5.6481 2.00000
29 -2.7867 0.95276
30 -0.2743 -0.00000
31 0.7064 -0.00000
32 0.8128 -0.00000
33 0.9523 -0.00000
34 1.1002 -0.00000
35 1.2067 -0.00000
36 1.3324 -0.00000
37 1.6538 -0.00000
38 1.8849 -0.00000
39 2.0657 -0.00000
40 2.1470 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2085 2.00000
2 -24.4421 2.00000
3 -24.2952 2.00000
4 -24.1669 2.00000
5 -16.8309 2.00000
6 -16.1741 2.00000
7 -16.0320 2.00000
8 -15.9364 2.00000
9 -12.7219 2.00000
10 -11.4342 2.00000
11 -11.3555 2.00000
12 -11.1850 2.00000
13 -10.4303 2.00000
14 -10.2747 2.00000
15 -10.1676 2.00000
16 -10.1591 2.00000
17 -10.0002 2.00000
18 -9.8283 2.00000
19 -9.7351 2.00000
20 -9.6196 2.00000
21 -7.5857 2.00000
22 -7.3657 2.00000
23 -7.0424 2.00000
24 -6.5803 2.00000
25 -6.4679 2.00000
26 -6.1297 2.00000
27 -5.8908 2.00000
28 -5.6488 2.00000
29 -2.7889 0.97075
30 0.0327 -0.00000
31 0.1042 -0.00000
32 0.7229 -0.00000
33 1.1885 -0.00000
34 1.2651 -0.00000
35 1.3840 -0.00000
36 1.4136 -0.00000
37 1.6706 -0.00000
38 1.6937 -0.00000
39 1.7272 -0.00000
40 2.0333 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2083 2.00000
2 -24.4422 2.00000
3 -24.2952 2.00000
4 -24.1671 2.00000
5 -16.8311 2.00000
6 -16.1746 2.00000
7 -16.0315 2.00000
8 -15.9360 2.00000
9 -12.7224 2.00000
10 -11.4351 2.00000
11 -11.3567 2.00000
12 -11.1856 2.00000
13 -10.4270 2.00000
14 -10.2744 2.00000
15 -10.1678 2.00000
16 -10.1592 2.00000
17 -10.0008 2.00000
18 -9.8289 2.00000
19 -9.7352 2.00000
20 -9.6172 2.00000
21 -7.5815 2.00000
22 -7.3697 2.00000
23 -7.0428 2.00000
24 -6.5809 2.00000
25 -6.4675 2.00000
26 -6.1305 2.00000
27 -5.8891 2.00000
28 -5.6486 2.00000
29 -2.7958 1.02951
30 -0.1434 -0.00000
31 0.3312 -0.00000
32 0.8637 -0.00000
33 1.0410 -0.00000
34 1.1756 -0.00000
35 1.2518 -0.00000
36 1.4591 -0.00000
37 1.5053 -0.00000
38 1.6700 -0.00000
39 1.7191 -0.00000
40 2.2101 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2084 2.00000
2 -24.4421 2.00000
3 -24.2952 2.00000
4 -24.1670 2.00000
5 -16.8312 2.00000
6 -16.1743 2.00000
7 -16.0315 2.00000
8 -15.9362 2.00000
9 -12.7220 2.00000
10 -11.4344 2.00000
11 -11.3562 2.00000
12 -11.1859 2.00000
13 -10.4291 2.00000
14 -10.2743 2.00000
15 -10.1680 2.00000
16 -10.1556 2.00000
17 -10.0012 2.00000
18 -9.8278 2.00000
19 -9.7379 2.00000
20 -9.6191 2.00000
21 -7.5826 2.00000
22 -7.3681 2.00000
23 -7.0427 2.00000
24 -6.5798 2.00000
25 -6.4671 2.00000
26 -6.1301 2.00000
27 -5.8907 2.00000
28 -5.6501 2.00000
29 -2.7882 0.96526
30 -0.0237 -0.00000
31 0.2325 -0.00000
32 0.7903 -0.00000
33 1.0241 -0.00000
34 1.2205 -0.00000
35 1.2627 -0.00000
36 1.4545 -0.00000
37 1.5009 -0.00000
38 1.6804 -0.00000
39 1.8452 -0.00000
40 2.0678 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2082 2.00000
2 -24.4423 2.00000
3 -24.2952 2.00000
4 -24.1670 2.00000
5 -16.8308 2.00000
6 -16.1743 2.00000
7 -16.0320 2.00000
8 -15.9363 2.00000
9 -12.7221 2.00000
10 -11.4347 2.00000
11 -11.3558 2.00000
12 -11.1849 2.00000
13 -10.4289 2.00000
14 -10.2748 2.00000
15 -10.1676 2.00000
16 -10.1595 2.00000
17 -10.0002 2.00000
18 -9.8295 2.00000
19 -9.7356 2.00000
20 -9.6170 2.00000
21 -7.5846 2.00000
22 -7.3664 2.00000
23 -7.0419 2.00000
24 -6.5804 2.00000
25 -6.4678 2.00000
26 -6.1304 2.00000
27 -5.8900 2.00000
28 -5.6479 2.00000
29 -2.7971 1.04078
30 0.1165 -0.00000
31 0.2593 -0.00000
32 0.5649 -0.00000
33 0.6893 -0.00000
34 1.1984 -0.00000
35 1.3427 -0.00000
36 1.6143 -0.00000
37 1.7136 -0.00000
38 1.7872 -0.00000
39 1.8816 -0.00000
40 2.0553 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2083 2.00000
2 -24.4423 2.00000
3 -24.2952 2.00000
4 -24.1669 2.00000
5 -16.8309 2.00000
6 -16.1745 2.00000
7 -16.0315 2.00000
8 -15.9362 2.00000
9 -12.7222 2.00000
10 -11.4352 2.00000
11 -11.3566 2.00000
12 -11.1857 2.00000
13 -10.4277 2.00000
14 -10.2743 2.00000
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16 -10.1560 2.00000
17 -10.0013 2.00000
18 -9.8293 2.00000
19 -9.7382 2.00000
20 -9.6165 2.00000
21 -7.5816 2.00000
22 -7.3690 2.00000
23 -7.0422 2.00000
24 -6.5798 2.00000
25 -6.4670 2.00000
26 -6.1307 2.00000
27 -5.8896 2.00000
28 -5.6493 2.00000
29 -2.7957 1.02826
30 0.1197 -0.00000
31 0.3395 -0.00000
32 0.5202 -0.00000
33 0.7268 -0.00000
34 1.0368 -0.00000
35 1.3485 -0.00000
36 1.4981 -0.00000
37 1.7182 -0.00000
38 1.7766 -0.00000
39 1.9300 -0.00000
40 2.1109 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2084 2.00000
2 -24.4421 2.00000
3 -24.2952 2.00000
4 -24.1669 2.00000
5 -16.8308 2.00000
6 -16.1741 2.00000
7 -16.0319 2.00000
8 -15.9365 2.00000
9 -12.7217 2.00000
10 -11.4342 2.00000
11 -11.3555 2.00000
12 -11.1850 2.00000
13 -10.4310 2.00000
14 -10.2747 2.00000
15 -10.1675 2.00000
16 -10.1560 2.00000
17 -10.0005 2.00000
18 -9.8287 2.00000
19 -9.7382 2.00000
20 -9.6189 2.00000
21 -7.5855 2.00000
22 -7.3647 2.00000
23 -7.0419 2.00000
24 -6.5796 2.00000
25 -6.4679 2.00000
26 -6.1297 2.00000
27 -5.8913 2.00000
28 -5.6497 2.00000
29 -2.7895 0.97605
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33 0.7341 -0.00000
34 0.8533 -0.00000
35 1.4343 -0.00000
36 1.4650 -0.00000
37 1.7687 -0.00000
38 1.7865 -0.00000
39 1.9574 -0.00000
40 2.1348 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2082 2.00000
2 -24.4417 2.00000
3 -24.2947 2.00000
4 -24.1666 2.00000
5 -16.8304 2.00000
6 -16.1742 2.00000
7 -16.0318 2.00000
8 -15.9363 2.00000
9 -12.7216 2.00000
10 -11.4345 2.00000
11 -11.3554 2.00000
12 -11.1846 2.00000
13 -10.4291 2.00000
14 -10.2744 2.00000
15 -10.1671 2.00000
16 -10.1561 2.00000
17 -10.0005 2.00000
18 -9.8296 2.00000
19 -9.7380 2.00000
20 -9.6157 2.00000
21 -7.5840 2.00000
22 -7.3654 2.00000
23 -7.0408 2.00000
24 -6.5787 2.00000
25 -6.4671 2.00000
26 -6.1297 2.00000
27 -5.8896 2.00000
28 -5.6480 2.00000
29 -2.7967 1.03664
30 0.3760 -0.00000
31 0.4537 -0.00000
32 0.5143 -0.00000
33 0.6841 -0.00000
34 0.8097 -0.00000
35 0.9418 -0.00000
36 1.2118 -0.00000
37 1.3451 -0.00000
38 2.0230 -0.00000
39 2.1399 -0.00000
40 2.2062 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.612 27.369 -0.006 -0.002 0.001 -0.012 -0.004 0.001
27.369 38.200 -0.009 -0.003 0.001 -0.017 -0.006 0.002
-0.006 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.345 -0.000 0.000 8.105 -0.000
0.001 0.001 0.001 -0.000 4.347 0.001 -0.000 8.110
-0.012 -0.017 8.109 0.000 0.001 15.138 0.001 0.002
-0.004 -0.006 0.000 8.105 -0.000 0.001 15.131 -0.001
0.001 0.002 0.001 -0.000 8.110 0.002 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.825 -6.811 -0.079 0.076 -0.031 0.027 -0.033 0.006
-6.811 3.797 0.097 -0.025 0.012 -0.028 0.015 0.000
-0.079 0.097 5.822 -0.122 0.178 -1.917 0.053 -0.092
0.076 -0.025 -0.122 5.646 0.264 0.053 -1.820 -0.100
-0.031 0.012 0.178 0.264 6.077 -0.091 -0.100 -2.003
0.027 -0.028 -1.917 0.053 -0.091 0.654 -0.020 0.038
-0.033 0.015 0.053 -1.820 -0.100 -0.020 0.612 0.038
0.006 0.000 -0.092 -0.100 -2.003 0.038 0.038 0.686
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 796.80930 745.90966 260.85612 -347.61033 158.66487 -14.15922
Hartree 1476.85341 1442.97478 1109.74249 -233.60978 109.84829 -13.54043
E(xc) -233.49932 -233.42218 -233.97891 -0.21631 0.20783 0.05346
Local -2888.43561 -2802.01977 -2009.56240 567.01830 -261.44982 27.79270
n-local -116.30065 -117.11594 -120.88233 -3.78392 1.51654 0.48039
augment 21.76029 21.62139 23.55006 1.18366 -0.62701 -0.09116
Kinetic 927.14166 925.91153 954.42117 17.33060 -7.97233 -0.65673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4233818 -3.8930037 -3.6062726 0.3122323 0.1883660 -0.1209972
in kB -5.4848647 -6.2372823 -5.7778883 0.5002516 0.3017957 -0.1938590
external PRESSURE = -5.8333451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.100E+02 0.311E+02 0.201E+01 -.104E+02 -.287E+02 -.933E+00 0.406E+00 -.235E+01 -.123E+01 -.119E-02 -.412E-02 -.128E-02
-.170E+03 -.115E+03 0.970E+02 0.200E+03 0.112E+03 -.958E+02 -.302E+02 0.271E+01 -.114E+01 0.640E-02 0.144E-01 -.496E-02
-.814E+02 0.152E+03 -.207E+03 0.895E+02 -.185E+03 0.217E+03 -.801E+01 0.331E+02 -.100E+02 0.206E-03 -.236E-02 -.613E-03
0.500E+02 0.228E+03 0.806E+02 -.729E+02 -.251E+03 -.837E+02 0.229E+02 0.226E+02 0.308E+01 0.219E-02 -.433E-02 -.524E-02
0.194E+03 0.167E+03 0.240E+02 -.202E+03 -.199E+03 -.322E+02 0.787E+01 0.319E+02 0.825E+01 0.652E-03 -.128E-01 -.230E-03
0.374E+02 -.185E+03 0.115E+03 -.402E+02 0.191E+03 -.118E+03 0.291E+01 -.585E+01 0.307E+01 0.502E-02 0.239E-02 -.279E-02
-.573E+02 -.124E+03 -.176E+03 0.587E+02 0.129E+03 0.179E+03 -.139E+01 -.519E+01 -.388E+01 0.237E-02 0.534E-02 0.420E-02
-.185E+03 0.906E+02 0.745E+02 0.192E+03 -.917E+02 -.764E+02 -.724E+01 0.110E+01 0.192E+01 0.488E-02 -.260E-02 -.110E-02
0.193E+03 -.893E+02 -.349E+02 -.198E+03 0.938E+02 0.358E+02 0.528E+01 -.433E+01 -.108E+01 -.154E-02 -.886E-02 0.468E-02
-.238E+02 -.734E+02 -.838E+01 0.261E+02 0.782E+02 0.104E+02 -.238E+01 -.473E+01 -.208E+01 -.123E-03 -.137E-02 -.930E-03
0.627E+02 -.383E+02 0.112E+02 -.684E+02 0.385E+02 -.101E+02 0.559E+01 -.192E+00 -.109E+01 0.248E-02 0.549E-03 -.748E-03
-.438E+01 -.226E+02 0.775E+02 0.511E+01 0.225E+02 -.833E+02 -.692E+00 0.340E-01 0.564E+01 0.347E-03 0.406E-03 0.180E-02
0.351E+02 -.624E+02 -.263E+02 -.390E+02 0.662E+02 0.255E+02 0.394E+01 -.382E+01 0.820E+00 0.695E-04 0.646E-03 0.496E-03
-.674E+02 -.418E+02 -.152E+02 0.723E+02 0.441E+02 0.141E+02 -.498E+01 -.232E+01 0.112E+01 0.866E-03 0.501E-03 0.427E-03
-.564E+01 0.376E+01 -.771E+02 0.550E+01 -.523E+01 0.824E+02 0.128E+00 0.146E+01 -.543E+01 0.438E-03 0.290E-03 0.887E-03
-.492E+02 -.294E+02 0.517E+02 0.511E+02 0.338E+02 -.549E+02 -.179E+01 -.437E+01 0.322E+01 0.295E-03 -.153E-02 0.405E-03
-.272E+02 0.633E+02 0.429E+02 0.276E+02 -.683E+02 -.461E+02 -.468E+00 0.486E+01 0.308E+01 0.641E-03 0.970E-03 0.585E-03
-.617E+02 0.242E+02 -.415E+02 0.649E+02 -.247E+02 0.463E+02 -.313E+01 0.459E+00 -.475E+01 0.312E-03 -.461E-03 -.948E-03
0.160E+02 -.611E+02 -.435E+02 -.143E+02 0.652E+02 0.465E+02 -.187E+01 -.421E+01 -.301E+01 0.265E-03 0.340E-03 0.193E-02
0.670E+02 0.164E+02 -.359E+02 -.714E+02 -.188E+02 0.388E+02 0.444E+01 0.227E+01 -.281E+01 -.124E-02 -.140E-02 0.119E-02
0.501E+02 -.313E+02 0.526E+02 -.520E+02 0.332E+02 -.573E+02 0.192E+01 -.197E+01 0.481E+01 -.105E-02 -.604E-03 -.982E-03
0.248E+02 0.356E+02 0.377E+02 -.249E+02 -.356E+02 -.377E+02 0.629E-01 0.180E-01 -.927E-02 0.811E-03 0.298E-04 0.217E-03
-----------------------------------------------------------------------------------------------
0.670E+01 -.611E+02 0.156E+01 -.181E-12 -.497E-13 0.000E+00 -.671E+01 0.611E+02 -.155E+01 0.231E-01 -.146E-01 -.301E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24682 6.11454 4.97905 0.040297 0.106914 -0.149195
5.81140 7.46637 4.23683 0.005068 -0.052451 0.051267
5.88671 6.07213 6.48894 0.046433 0.040915 0.115126
5.79399 4.72625 4.24832 0.041216 0.079932 -0.028983
3.62350 5.98519 4.93369 -0.158262 -0.054071 -0.006208
5.16345 8.59516 3.64843 0.133861 -0.117238 0.063182
6.08258 7.24707 7.28124 -0.001976 -0.052790 0.109454
7.18816 4.57129 3.90808 -0.170841 -0.004031 0.018891
2.64188 6.98809 5.17967 0.080973 0.181258 -0.124734
5.62477 9.50581 4.05491 0.004959 0.072928 -0.021378
4.09000 8.61615 3.86829 -0.071905 0.033207 -0.031418
5.29895 8.58231 2.55894 0.036515 -0.022034 -0.089652
5.29160 7.99504 7.10412 0.053311 0.057349 0.052227
7.06161 7.70227 7.05885 -0.040842 0.020523 -0.007657
6.05651 6.95865 8.34556 -0.004865 -0.015335 -0.118150
7.52855 5.41572 3.29469 0.089533 0.059223 -0.003219
7.27553 3.64753 3.32679 -0.026639 -0.103911 -0.052055
7.78855 4.48870 4.82354 0.038352 0.039360 0.051691
3.03789 7.82862 5.78123 -0.084191 -0.088290 -0.039241
1.79392 6.54955 5.71988 -0.012644 -0.137452 0.072123
2.26765 7.38771 4.21723 0.022762 -0.050016 0.148603
4.82970 3.85348 3.05761 -0.021115 0.006009 -0.010674
-----------------------------------------------------------------------------------
total drift: 0.012919 -0.014742 0.008489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8727637282 eV
energy without entropy= -115.8164152505 energy(sigma->0) = -115.85398090
d Force = 0.4457664E-03[-0.490E-04, 0.941E-03] d Energy = 0.4995923E-03-0.538E-04
d Force = 0.1533617E+01[ 0.153E+01, 0.153E+01] d Ewald = 0.1533615E+01 0.135E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3953222E-02 (-0.5540809E-01)
number of electron 57.0000022 magnetization
augmentation part 3.0769014 magnetization
free energy = -0.115876716273E+03 energy without entropy= -0.115820368862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1030336E-02 (-0.1282686E-02)
number of electron 57.0000022 magnetization
augmentation part 3.0766338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
0.9981
free energy = -0.115877746609E+03 energy without entropy= -0.115821399051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.9708121E-04 (-0.3256216E-04)
number of electron 57.0000022 magnetization
augmentation part 3.0766639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
0.9922 2.2554
free energy = -0.115877649528E+03 energy without entropy= -0.115821301983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1949215E-05 (-0.4374484E-04)
number of electron 57.0000022 magnetization
augmentation part 3.0766679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
2.2460 0.9015 0.6958
free energy = -0.115877647578E+03 energy without entropy= -0.115821300047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.4894513E-05 (-0.7908330E-05)
number of electron 57.0000022 magnetization
augmentation part 3.0766679 magnetization
free energy = -0.115877642684E+03 energy without entropy= -0.115821295105E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6615 2 -79.8109 3 -79.6522 4 -80.2205 5 -79.8051
6 -58.9838 7 -58.8993 8 -58.8926 9 -59.1248 10 -41.1938
11 -41.3982 12 -41.2103 13 -41.2759 14 -41.0939 15 -41.1167
16 -41.1874 17 -41.1725 18 -41.2146 19 -41.4668 20 -41.2805
21 -41.2696 22 -39.1379
E-fermi : -2.7953 XC(G=0): -2.5322 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2052 2.00000
2 -24.4374 2.00000
3 -24.3002 2.00000
4 -24.1750 2.00000
5 -16.8237 2.00000
6 -16.1817 2.00000
7 -16.0177 2.00000
8 -15.9321 2.00000
9 -12.7236 2.00000
10 -11.4388 2.00000
11 -11.3527 2.00000
12 -11.1861 2.00000
13 -10.4198 2.00000
14 -10.2741 2.00000
15 -10.1659 2.00000
16 -10.1551 2.00000
17 -9.9997 2.00000
18 -9.8207 2.00000
19 -9.7338 2.00000
20 -9.6188 2.00000
21 -7.5874 2.00000
22 -7.3715 2.00000
23 -7.0389 2.00000
24 -6.5722 2.00000
25 -6.4665 2.00000
26 -6.1287 2.00000
27 -5.8936 2.00000
28 -5.6414 2.00000
29 -2.7897 0.95250
30 -0.2683 -0.00000
31 0.7071 -0.00000
32 0.8153 -0.00000
33 0.9552 -0.00000
34 1.1037 -0.00000
35 1.2132 -0.00000
36 1.3360 -0.00000
37 1.6613 -0.00000
38 1.8914 -0.00000
39 2.0723 -0.00000
40 2.1518 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2058 2.00000
2 -24.4378 2.00000
3 -24.3007 2.00000
4 -24.1754 2.00000
5 -16.8235 2.00000
6 -16.1818 2.00000
7 -16.0184 2.00000
8 -15.9327 2.00000
9 -12.7237 2.00000
10 -11.4390 2.00000
11 -11.3523 2.00000
12 -11.1860 2.00000
13 -10.4220 2.00000
14 -10.2749 2.00000
15 -10.1670 2.00000
16 -10.1553 2.00000
17 -9.9999 2.00000
18 -9.8219 2.00000
19 -9.7346 2.00000
20 -9.6194 2.00000
21 -7.5914 2.00000
22 -7.3691 2.00000
23 -7.0388 2.00000
24 -6.5726 2.00000
25 -6.4680 2.00000
26 -6.1296 2.00000
27 -5.8953 2.00000
28 -5.6422 2.00000
29 -2.7918 0.97044
30 0.0345 -0.00000
31 0.1129 -0.00000
32 0.7234 -0.00000
33 1.1908 -0.00000
34 1.2696 -0.00000
35 1.3894 -0.00000
36 1.4177 -0.00000
37 1.6806 -0.00000
38 1.7024 -0.00000
39 1.7345 -0.00000
40 2.0349 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2056 2.00000
2 -24.4378 2.00000
3 -24.3007 2.00000
4 -24.1755 2.00000
5 -16.8237 2.00000
6 -16.1822 2.00000
7 -16.0180 2.00000
8 -15.9323 2.00000
9 -12.7241 2.00000
10 -11.4399 2.00000
11 -11.3534 2.00000
12 -11.1866 2.00000
13 -10.4186 2.00000
14 -10.2747 2.00000
15 -10.1671 2.00000
16 -10.1555 2.00000
17 -10.0005 2.00000
18 -9.8224 2.00000
19 -9.7347 2.00000
20 -9.6170 2.00000
21 -7.5872 2.00000
22 -7.3732 2.00000
23 -7.0392 2.00000
24 -6.5733 2.00000
25 -6.4677 2.00000
26 -6.1304 2.00000
27 -5.8935 2.00000
28 -5.6420 2.00000
29 -2.7988 1.02966
30 -0.1378 -0.00000
31 0.3365 -0.00000
32 0.8671 -0.00000
33 1.0416 -0.00000
34 1.1782 -0.00000
35 1.2533 -0.00000
36 1.4633 -0.00000
37 1.5131 -0.00000
38 1.6738 -0.00000
39 1.7254 -0.00000
40 2.2102 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2057 2.00000
2 -24.4378 2.00000
3 -24.3007 2.00000
4 -24.1754 2.00000
5 -16.8238 2.00000
6 -16.1819 2.00000
7 -16.0180 2.00000
8 -15.9325 2.00000
9 -12.7237 2.00000
10 -11.4393 2.00000
11 -11.3529 2.00000
12 -11.1869 2.00000
13 -10.4209 2.00000
14 -10.2745 2.00000
15 -10.1634 2.00000
16 -10.1558 2.00000
17 -10.0009 2.00000
18 -9.8214 2.00000
19 -9.7372 2.00000
20 -9.6188 2.00000
21 -7.5883 2.00000
22 -7.3715 2.00000
23 -7.0390 2.00000
24 -6.5721 2.00000
25 -6.4674 2.00000
26 -6.1299 2.00000
27 -5.8954 2.00000
28 -5.6434 2.00000
29 -2.7912 0.96510
30 -0.0189 -0.00000
31 0.2380 -0.00000
32 0.7910 -0.00000
33 1.0234 -0.00000
34 1.2215 -0.00000
35 1.2688 -0.00000
36 1.4619 -0.00000
37 1.5091 -0.00000
38 1.6900 -0.00000
39 1.8525 -0.00000
40 2.0776 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2056 2.00000
2 -24.4379 2.00000
3 -24.3006 2.00000
4 -24.1754 2.00000
5 -16.8234 2.00000
6 -16.1820 2.00000
7 -16.0184 2.00000
8 -15.9325 2.00000
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10 -11.4395 2.00000
11 -11.3527 2.00000
12 -11.1858 2.00000
13 -10.4205 2.00000
14 -10.2750 2.00000
15 -10.1676 2.00000
16 -10.1552 2.00000
17 -9.9999 2.00000
18 -9.8232 2.00000
19 -9.7350 2.00000
20 -9.6167 2.00000
21 -7.5904 2.00000
22 -7.3699 2.00000
23 -7.0383 2.00000
24 -6.5728 2.00000
25 -6.4679 2.00000
26 -6.1303 2.00000
27 -5.8944 2.00000
28 -5.6413 2.00000
29 -2.8002 1.04090
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31 0.2667 -0.00000
32 0.5728 -0.00000
33 0.6931 -0.00000
34 1.1987 -0.00000
35 1.3469 -0.00000
36 1.6167 -0.00000
37 1.7163 -0.00000
38 1.8018 -0.00000
39 1.8840 -0.00000
40 2.0602 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2056 2.00000
2 -24.4379 2.00000
3 -24.3006 2.00000
4 -24.1753 2.00000
5 -16.8236 2.00000
6 -16.1822 2.00000
7 -16.0180 2.00000
8 -15.9324 2.00000
9 -12.7240 2.00000
10 -11.4400 2.00000
11 -11.3534 2.00000
12 -11.1866 2.00000
13 -10.4193 2.00000
14 -10.2746 2.00000
15 -10.1640 2.00000
16 -10.1557 2.00000
17 -10.0011 2.00000
18 -9.8230 2.00000
19 -9.7374 2.00000
20 -9.6162 2.00000
21 -7.5874 2.00000
22 -7.3724 2.00000
23 -7.0386 2.00000
24 -6.5721 2.00000
25 -6.4673 2.00000
26 -6.1306 2.00000
27 -5.8942 2.00000
28 -5.6426 2.00000
29 -2.7987 1.02858
30 0.1241 -0.00000
31 0.3438 -0.00000
32 0.5260 -0.00000
33 0.7303 -0.00000
34 1.0394 -0.00000
35 1.3496 -0.00000
36 1.5026 -0.00000
37 1.7213 -0.00000
38 1.7833 -0.00000
39 1.9413 -0.00000
40 2.1206 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2057 2.00000
2 -24.4378 2.00000
3 -24.3006 2.00000
4 -24.1754 2.00000
5 -16.8234 2.00000
6 -16.1817 2.00000
7 -16.0184 2.00000
8 -15.9328 2.00000
9 -12.7234 2.00000
10 -11.4390 2.00000
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12 -11.1860 2.00000
13 -10.4227 2.00000
14 -10.2749 2.00000
15 -10.1638 2.00000
16 -10.1553 2.00000
17 -10.0003 2.00000
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19 -9.7375 2.00000
20 -9.6186 2.00000
21 -7.5913 2.00000
22 -7.3681 2.00000
23 -7.0383 2.00000
24 -6.5719 2.00000
25 -6.4681 2.00000
26 -6.1296 2.00000
27 -5.8959 2.00000
28 -5.6430 2.00000
29 -2.7925 0.97587
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33 0.7504 -0.00000
34 0.8565 -0.00000
35 1.4381 -0.00000
36 1.4703 -0.00000
37 1.7745 -0.00000
38 1.7894 -0.00000
39 1.9640 -0.00000
40 2.1379 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2055 2.00000
2 -24.4374 2.00000
3 -24.3002 2.00000
4 -24.1750 2.00000
5 -16.8231 2.00000
6 -16.1818 2.00000
7 -16.0183 2.00000
8 -15.9325 2.00000
9 -12.7234 2.00000
10 -11.4393 2.00000
11 -11.3523 2.00000
12 -11.1855 2.00000
13 -10.4207 2.00000
14 -10.2745 2.00000
15 -10.1641 2.00000
16 -10.1548 2.00000
17 -10.0003 2.00000
18 -9.8234 2.00000
19 -9.7371 2.00000
20 -9.6155 2.00000
21 -7.5898 2.00000
22 -7.3688 2.00000
23 -7.0371 2.00000
24 -6.5710 2.00000
25 -6.4673 2.00000
26 -6.1296 2.00000
27 -5.8942 2.00000
28 -5.6413 2.00000
29 -2.7997 1.03694
30 0.3787 -0.00000
31 0.4564 -0.00000
32 0.5135 -0.00000
33 0.6888 -0.00000
34 0.8178 -0.00000
35 0.9542 -0.00000
36 1.2166 -0.00000
37 1.3589 -0.00000
38 2.0288 -0.00000
39 2.1409 -0.00000
40 2.2108 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.612 27.370 -0.006 -0.002 0.001 -0.012 -0.004 0.002
27.370 38.202 -0.009 -0.003 0.001 -0.016 -0.006 0.002
-0.006 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.001
0.001 0.001 0.001 -0.000 4.347 0.001 -0.001 8.109
-0.012 -0.016 8.109 0.000 0.001 15.138 0.001 0.002
-0.004 -0.006 0.000 8.105 -0.001 0.001 15.131 -0.001
0.002 0.002 0.001 -0.001 8.109 0.002 -0.001 15.138
total augmentation occupancy for first ion, spin component: 1
12.764 -6.775 -0.060 0.043 0.002 0.020 -0.020 -0.007
-6.775 3.776 0.086 -0.007 -0.009 -0.024 0.008 0.008
-0.060 0.086 5.836 -0.126 0.196 -1.922 0.054 -0.099
0.043 -0.007 -0.126 5.612 0.246 0.054 -1.807 -0.093
0.002 -0.009 0.196 0.246 6.019 -0.098 -0.093 -1.981
0.020 -0.024 -1.922 0.054 -0.098 0.656 -0.021 0.040
-0.020 0.008 0.054 -1.807 -0.093 -0.021 0.607 0.035
-0.007 0.008 -0.099 -0.093 -1.981 0.040 0.035 0.678
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 793.87591 745.78869 261.32372 -345.12000 159.84606 -14.04281
Hartree 1475.59881 1441.34564 1110.02530 -231.95296 110.56681 -13.42119
E(xc) -233.48138 -233.40319 -233.95943 -0.21696 0.21107 0.05673
Local -2884.51894 -2800.01971 -2010.28607 562.92691 -263.25779 27.60729
n-local -116.36188 -117.05177 -120.90561 -3.72689 1.49652 0.43570
augment 21.75971 21.60600 23.54307 1.17523 -0.63114 -0.09201
Kinetic 927.21519 925.68647 954.32213 17.16595 -8.04092 -0.67567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6650386 -3.8003496 -3.6893676 0.2512823 0.1906170 -0.1319576
in kB -5.8720418 -6.0888339 -5.9110211 0.4025988 0.3054022 -0.2114194
external PRESSURE = -5.9572989 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+02 0.310E+02 0.164E+01 -.106E+02 -.285E+02 -.624E+00 0.302E+00 -.241E+01 -.104E+01 0.355E-02 0.336E-02 -.132E-01
-.170E+03 -.115E+03 0.960E+02 0.200E+03 0.112E+03 -.947E+02 -.303E+02 0.261E+01 -.129E+01 0.181E-01 0.878E-02 -.519E-02
-.809E+02 0.152E+03 -.206E+03 0.888E+02 -.185E+03 0.216E+03 -.791E+01 0.331E+02 -.999E+01 0.995E-02 0.141E-01 0.171E-01
0.501E+02 0.228E+03 0.811E+02 -.730E+02 -.250E+03 -.843E+02 0.230E+02 0.226E+02 0.322E+01 -.548E-02 0.770E-03 -.172E-01
0.193E+03 0.167E+03 0.245E+02 -.201E+03 -.199E+03 -.329E+02 0.785E+01 0.320E+02 0.835E+01 -.227E-01 -.773E-02 -.965E-02
0.375E+02 -.185E+03 0.115E+03 -.402E+02 0.191E+03 -.119E+03 0.290E+01 -.586E+01 0.309E+01 0.141E-01 -.454E-02 -.168E-02
-.572E+02 -.124E+03 -.175E+03 0.586E+02 0.130E+03 0.179E+03 -.139E+01 -.516E+01 -.391E+01 0.391E-02 0.821E-02 0.821E-02
-.185E+03 0.907E+02 0.741E+02 0.192E+03 -.919E+02 -.760E+02 -.724E+01 0.113E+01 0.190E+01 0.127E-02 -.110E-02 -.336E-02
0.193E+03 -.895E+02 -.353E+02 -.198E+03 0.940E+02 0.363E+02 0.521E+01 -.437E+01 -.109E+01 0.133E-02 -.687E-02 -.310E-03
-.237E+02 -.734E+02 -.834E+01 0.261E+02 0.783E+02 0.104E+02 -.238E+01 -.474E+01 -.208E+01 0.124E-02 -.695E-03 -.765E-03
0.627E+02 -.383E+02 0.114E+02 -.684E+02 0.385E+02 -.103E+02 0.558E+01 -.215E+00 -.106E+01 0.136E-02 0.283E-03 -.657E-03
-.452E+01 -.224E+02 0.776E+02 0.526E+01 0.223E+02 -.833E+02 -.702E+00 0.540E-01 0.564E+01 0.133E-02 -.653E-04 0.869E-03
0.350E+02 -.624E+02 -.263E+02 -.389E+02 0.663E+02 0.256E+02 0.392E+01 -.383E+01 0.798E+00 0.192E-02 -.439E-03 0.550E-03
-.673E+02 -.419E+02 -.152E+02 0.723E+02 0.442E+02 0.141E+02 -.497E+01 -.232E+01 0.112E+01 -.134E-02 -.290E-03 0.463E-03
-.564E+01 0.399E+01 -.772E+02 0.551E+01 -.549E+01 0.826E+02 0.129E+00 0.149E+01 -.544E+01 0.551E-03 0.974E-03 -.106E-02
-.493E+02 -.293E+02 0.516E+02 0.512E+02 0.337E+02 -.548E+02 -.180E+01 -.436E+01 0.321E+01 -.355E-03 0.798E-03 -.758E-03
-.271E+02 0.633E+02 0.429E+02 0.276E+02 -.682E+02 -.460E+02 -.461E+00 0.486E+01 0.308E+01 0.158E-04 -.661E-03 -.600E-03
-.616E+02 0.242E+02 -.415E+02 0.647E+02 -.246E+02 0.463E+02 -.312E+01 0.453E+00 -.475E+01 0.580E-03 -.556E-03 -.136E-03
0.161E+02 -.611E+02 -.436E+02 -.143E+02 0.653E+02 0.466E+02 -.186E+01 -.423E+01 -.304E+01 0.100E-03 -.472E-03 -.389E-03
0.667E+02 0.167E+02 -.359E+02 -.711E+02 -.190E+02 0.388E+02 0.439E+01 0.229E+01 -.279E+01 0.760E-03 -.331E-03 -.672E-03
0.501E+02 -.313E+02 0.525E+02 -.521E+02 0.332E+02 -.572E+02 0.193E+01 -.196E+01 0.480E+01 0.514E-03 -.743E-03 -.190E-03
0.248E+02 0.356E+02 0.376E+02 -.249E+02 -.356E+02 -.376E+02 0.633E-01 0.174E-01 -.948E-02 0.134E-02 -.832E-04 -.393E-04
-----------------------------------------------------------------------------------------------
0.685E+01 -.612E+02 0.130E+01 0.675E-13 0.711E-13 -.114E-12 -.687E+01 0.612E+02 -.127E+01 0.321E-01 0.127E-01 -.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24766 6.11759 4.97661 -0.044550 0.035831 -0.039530
5.81326 7.46890 4.23852 0.010777 -0.029255 0.047753
5.88661 6.07510 6.49056 -0.011749 0.012958 -0.019212
5.79135 4.72822 4.24476 0.076927 0.091091 -0.024508
3.62086 5.98382 4.93133 0.000386 -0.042114 -0.015452
5.16694 8.59594 3.64677 0.116793 -0.094659 0.039050
6.08271 7.24798 7.28269 0.011998 -0.002004 0.101746
7.18735 4.57097 3.90780 -0.182801 0.005585 0.013943
2.64121 6.98639 5.18143 -0.046476 0.081217 -0.112564
5.62776 9.50693 4.05244 0.009772 0.077933 -0.025293
4.09229 8.62057 3.86267 -0.060544 0.015417 -0.021674
5.30449 8.57948 2.55761 0.039700 -0.014145 -0.089032
5.29371 7.99962 7.10919 0.046014 0.035101 0.045699
7.06141 7.70458 7.06034 -0.036755 0.012112 0.000447
6.05668 6.95573 8.34472 0.001272 -0.007367 -0.073444
7.53040 5.41520 3.29466 0.080914 0.043805 0.004529
7.27374 3.64670 3.32654 -0.023540 -0.093822 -0.041111
7.78611 4.48918 4.82483 0.026436 0.032413 0.041069
3.03382 7.82546 5.78328 -0.048315 -0.045615 -0.004749
1.79424 6.54097 5.72321 0.037463 -0.080151 0.032006
2.26385 7.38521 4.21997 0.016116 -0.039823 0.150280
4.82724 3.85312 3.05591 -0.019835 0.005491 -0.009956
-----------------------------------------------------------------------------------
total drift: 0.013588 -0.001486 -0.000891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8776426838 eV
energy without entropy= -115.8212951048 energy(sigma->0) = -115.85886016
d Force = 0.4798087E-02[ 0.374E-02, 0.585E-02] d Energy = 0.4878956E-02-0.809E-04
d Force = 0.2586751E+01[ 0.259E+01, 0.258E+01] d Ewald = 0.2586752E+01-0.130E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004879 1 .order -0.004798 -0.005851 -0.003745
(g-gl).g = 0.183E-01 g.g = 0.181E-01 gl.gl = 0.144E-01
g(Force) = 0.181E-01 g(Stress)= 0.000E+00 ortho =-0.210E-03
gamma = 1.27220
trial = 0.32771
opt step = 0.71534 (harmonic = 0.91021) maximal distance =0.01209727
next E = -115.879991 (d E = -0.00723)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1544370E-02 (-0.7724961E-01)
number of electron 57.0000032 magnetization
augmentation part 3.0757738 magnetization
free energy = -0.115879191949E+03 energy without entropy= -0.115822845620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1481046E-02 (-0.1823473E-02)
number of electron 57.0000032 magnetization
augmentation part 3.0755260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
0.9828
free energy = -0.115880672995E+03 energy without entropy= -0.115824326484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1438971E-03 (-0.4494276E-04)
number of electron 57.0000032 magnetization
augmentation part 3.0755317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
0.9869 2.2672
free energy = -0.115880529098E+03 energy without entropy= -0.115824182621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1120596E-04 (-0.6538823E-04)
number of electron 57.0000032 magnetization
augmentation part 3.0755271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.2385 0.9118 0.6448
free energy = -0.115880517892E+03 energy without entropy= -0.115824171439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.8553696E-05 (-0.1149785E-04)
number of electron 57.0000032 magnetization
augmentation part 3.0755497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.4523 0.8433 0.9512 0.9512
free energy = -0.115880509339E+03 energy without entropy= -0.115824162828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4677035E-05 (-0.6380082E-05)
number of electron 57.0000032 magnetization
augmentation part 3.0755497 magnetization
free energy = -0.115880504662E+03 energy without entropy= -0.115824158112E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6751 2 -79.8419 3 -79.6406 4 -80.2243 5 -79.7949
6 -58.9940 7 -58.8909 8 -58.8994 9 -59.1121 10 -41.2031
11 -41.3996 12 -41.2162 13 -41.2600 14 -41.0800 15 -41.1177
16 -41.1899 17 -41.1766 18 -41.2185 19 -41.4818 20 -41.2360
21 -41.2573 22 -39.1438
E-fermi : -2.8000 XC(G=0): -2.5191 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2035 2.00000
2 -24.4351 2.00000
3 -24.3082 2.00000
4 -24.1824 2.00000
5 -16.8163 2.00000
6 -16.1921 2.00000
7 -16.0016 2.00000
8 -15.9274 2.00000
9 -12.7269 2.00000
10 -11.4470 2.00000
11 -11.3491 2.00000
12 -11.1871 2.00000
13 -10.4113 2.00000
14 -10.2748 2.00000
15 -10.1764 2.00000
16 -10.1414 2.00000
17 -9.9996 2.00000
18 -9.8137 2.00000
19 -9.7321 2.00000
20 -9.6189 2.00000
21 -7.5960 2.00000
22 -7.3761 2.00000
23 -7.0357 2.00000
24 -6.5625 2.00000
25 -6.4681 2.00000
26 -6.1289 2.00000
27 -5.9014 2.00000
28 -5.6320 2.00000
29 -2.7944 0.95219
30 -0.2619 -0.00000
31 0.7066 -0.00000
32 0.8170 -0.00000
33 0.9583 -0.00000
34 1.1068 -0.00000
35 1.2188 -0.00000
36 1.3437 -0.00000
37 1.6686 -0.00000
38 1.8989 -0.00000
39 2.0813 -0.00000
40 2.1552 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2041 2.00000
2 -24.4355 2.00000
3 -24.3086 2.00000
4 -24.1828 2.00000
5 -16.8161 2.00000
6 -16.1922 2.00000
7 -16.0023 2.00000
8 -15.9279 2.00000
9 -12.7269 2.00000
10 -11.4472 2.00000
11 -11.3488 2.00000
12 -11.1869 2.00000
13 -10.4134 2.00000
14 -10.2755 2.00000
15 -10.1775 2.00000
16 -10.1417 2.00000
17 -9.9998 2.00000
18 -9.8151 2.00000
19 -9.7328 2.00000
20 -9.6195 2.00000
21 -7.6000 2.00000
22 -7.3737 2.00000
23 -7.0356 2.00000
24 -6.5629 2.00000
25 -6.4696 2.00000
26 -6.1299 2.00000
27 -5.9030 2.00000
28 -5.6328 2.00000
29 -2.7965 0.97009
30 0.0356 -0.00000
31 0.1229 -0.00000
32 0.7227 -0.00000
33 1.1927 -0.00000
34 1.2741 -0.00000
35 1.3933 -0.00000
36 1.4218 -0.00000
37 1.6906 -0.00000
38 1.7103 -0.00000
39 1.7520 -0.00000
40 2.0359 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2039 2.00000
2 -24.4355 2.00000
3 -24.3086 2.00000
4 -24.1829 2.00000
5 -16.8163 2.00000
6 -16.1926 2.00000
7 -16.0018 2.00000
8 -15.9275 2.00000
9 -12.7274 2.00000
10 -11.4480 2.00000
11 -11.3499 2.00000
12 -11.1876 2.00000
13 -10.4101 2.00000
14 -10.2754 2.00000
15 -10.1779 2.00000
16 -10.1417 2.00000
17 -10.0004 2.00000
18 -9.8156 2.00000
19 -9.7329 2.00000
20 -9.6170 2.00000
21 -7.5958 2.00000
22 -7.3779 2.00000
23 -7.0359 2.00000
24 -6.5636 2.00000
25 -6.4693 2.00000
26 -6.1306 2.00000
27 -5.9012 2.00000
28 -5.6327 2.00000
29 -2.8036 1.02980
30 -0.1328 -0.00000
31 0.3437 -0.00000
32 0.8701 -0.00000
33 1.0417 -0.00000
34 1.1804 -0.00000
35 1.2545 -0.00000
36 1.4665 -0.00000
37 1.5208 -0.00000
38 1.6794 -0.00000
39 1.7319 -0.00000
40 2.2090 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2040 2.00000
2 -24.4355 2.00000
3 -24.3086 2.00000
4 -24.1828 2.00000
5 -16.8164 2.00000
6 -16.1924 2.00000
7 -16.0018 2.00000
8 -15.9277 2.00000
9 -12.7270 2.00000
10 -11.4476 2.00000
11 -11.3493 2.00000
12 -11.1878 2.00000
13 -10.4124 2.00000
14 -10.2752 2.00000
15 -10.1741 2.00000
16 -10.1422 2.00000
17 -10.0009 2.00000
18 -9.8146 2.00000
19 -9.7352 2.00000
20 -9.6189 2.00000
21 -7.5969 2.00000
22 -7.3761 2.00000
23 -7.0358 2.00000
24 -6.5623 2.00000
25 -6.4692 2.00000
26 -6.1301 2.00000
27 -5.9033 2.00000
28 -5.6339 2.00000
29 -2.7959 0.96493
30 -0.0137 -0.00000
31 0.2432 -0.00000
32 0.7907 -0.00000
33 1.0214 -0.00000
34 1.2214 -0.00000
35 1.2770 -0.00000
36 1.4699 -0.00000
37 1.5167 -0.00000
38 1.7067 -0.00000
39 1.8603 -0.00000
40 2.0882 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2039 2.00000
2 -24.4357 2.00000
3 -24.3085 2.00000
4 -24.1828 2.00000
5 -16.8160 2.00000
6 -16.1924 2.00000
7 -16.0023 2.00000
8 -15.9278 2.00000
9 -12.7271 2.00000
10 -11.4476 2.00000
11 -11.3492 2.00000
12 -11.1867 2.00000
13 -10.4119 2.00000
14 -10.2756 2.00000
15 -10.1784 2.00000
16 -10.1414 2.00000
17 -9.9998 2.00000
18 -9.8164 2.00000
19 -9.7331 2.00000
20 -9.6169 2.00000
21 -7.5989 2.00000
22 -7.3746 2.00000
23 -7.0350 2.00000
24 -6.5630 2.00000
25 -6.4695 2.00000
26 -6.1306 2.00000
27 -5.9021 2.00000
28 -5.6320 2.00000
29 -2.8049 1.04104
30 0.1186 -0.00000
31 0.2739 -0.00000
32 0.5832 -0.00000
33 0.6964 -0.00000
34 1.1989 -0.00000
35 1.3516 -0.00000
36 1.6190 -0.00000
37 1.7195 -0.00000
38 1.8141 -0.00000
39 1.8874 -0.00000
40 2.0658 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2039 2.00000
2 -24.4356 2.00000
3 -24.3086 2.00000
4 -24.1827 2.00000
5 -16.8162 2.00000
6 -16.1926 2.00000
7 -16.0018 2.00000
8 -15.9277 2.00000
9 -12.7272 2.00000
10 -11.4482 2.00000
11 -11.3498 2.00000
12 -11.1876 2.00000
13 -10.4107 2.00000
14 -10.2752 2.00000
15 -10.1749 2.00000
16 -10.1420 2.00000
17 -10.0010 2.00000
18 -9.8164 2.00000
19 -9.7352 2.00000
20 -9.6163 2.00000
21 -7.5959 2.00000
22 -7.3771 2.00000
23 -7.0353 2.00000
24 -6.5623 2.00000
25 -6.4691 2.00000
26 -6.1307 2.00000
27 -5.9020 2.00000
28 -5.6332 2.00000
29 -2.8035 1.02894
30 0.1284 -0.00000
31 0.3465 -0.00000
32 0.5334 -0.00000
33 0.7349 -0.00000
34 1.0423 -0.00000
35 1.3499 -0.00000
36 1.5076 -0.00000
37 1.7228 -0.00000
38 1.7900 -0.00000
39 1.9521 -0.00000
40 2.1350 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2040 2.00000
2 -24.4355 2.00000
3 -24.3085 2.00000
4 -24.1828 2.00000
5 -16.8160 2.00000
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23 -7.0350 2.00000
24 -6.5620 2.00000
25 -6.4698 2.00000
26 -6.1298 2.00000
27 -5.9039 2.00000
28 -5.6335 2.00000
29 -2.7972 0.97570
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31 0.3253 -0.00000
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33 0.7687 -0.00000
34 0.8598 -0.00000
35 1.4416 -0.00000
36 1.4767 -0.00000
37 1.7799 -0.00000
38 1.7923 -0.00000
39 1.9738 -0.00000
40 2.1404 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2038 2.00000
2 -24.4351 2.00000
3 -24.3081 2.00000
4 -24.1824 2.00000
5 -16.8157 2.00000
6 -16.1922 2.00000
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8 -15.9278 2.00000
9 -12.7266 2.00000
10 -11.4474 2.00000
11 -11.3488 2.00000
12 -11.1864 2.00000
13 -10.4121 2.00000
14 -10.2751 2.00000
15 -10.1751 2.00000
16 -10.1410 2.00000
17 -10.0002 2.00000
18 -9.8169 2.00000
19 -9.7349 2.00000
20 -9.6156 2.00000
21 -7.5983 2.00000
22 -7.3736 2.00000
23 -7.0338 2.00000
24 -6.5611 2.00000
25 -6.4690 2.00000
26 -6.1298 2.00000
27 -5.9020 2.00000
28 -5.6319 2.00000
29 -2.8044 1.03731
30 0.3808 -0.00000
31 0.4582 -0.00000
32 0.5119 -0.00000
33 0.6939 -0.00000
34 0.8254 -0.00000
35 0.9670 -0.00000
36 1.2210 -0.00000
37 1.3853 -0.00000
38 2.0348 -0.00000
39 2.1390 -0.00000
40 2.2175 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.613 27.371 -0.006 -0.002 0.001 -0.011 -0.005 0.002
27.371 38.203 -0.008 -0.003 0.002 -0.015 -0.006 0.003
-0.006 -0.008 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.001
0.001 0.002 0.001 -0.000 4.346 0.001 -0.001 8.109
-0.011 -0.015 8.109 0.000 0.001 15.138 0.000 0.002
-0.005 -0.006 0.000 8.105 -0.001 0.000 15.130 -0.001
0.002 0.003 0.001 -0.001 8.109 0.002 -0.001 15.138
total augmentation occupancy for first ion, spin component: 1
12.677 -6.723 -0.036 -0.009 0.041 0.011 0.001 -0.022
-6.723 3.747 0.070 0.024 -0.033 -0.018 -0.004 0.017
-0.036 0.070 5.853 -0.130 0.218 -1.929 0.056 -0.107
-0.009 0.024 -0.130 5.567 0.223 0.055 -1.790 -0.084
0.041 -0.033 0.218 0.223 5.945 -0.107 -0.084 -1.953
0.011 -0.018 -1.929 0.055 -0.107 0.659 -0.021 0.043
0.001 -0.004 0.056 -1.790 -0.084 -0.021 0.601 0.032
-0.022 0.017 -0.107 -0.084 -1.953 0.043 0.032 0.667
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 790.38729 745.63626 261.89173 -342.17435 161.24554 -13.90349
Hartree 1474.09940 1439.43558 1110.36012 -229.99293 111.39801 -13.29133
E(xc) -233.45915 -233.37949 -233.93537 -0.21769 0.21476 0.06048
Local -2879.85775 -2797.66961 -2011.14529 558.08710 -265.36567 27.40732
n-local -116.43220 -116.98536 -120.93000 -3.66385 1.47224 0.38655
augment 21.75827 21.58627 23.53409 1.16548 -0.63570 -0.09297
Kinetic 927.31496 925.41077 954.21008 16.97660 -8.11380 -0.69916
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9416463 -3.7180472 -3.7671168 0.1803700 0.2153713 -0.1325998
in kB -6.3152163 -5.9569710 -6.0355891 0.2889847 0.3450629 -0.2124484
external PRESSURE = -6.1025921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.105E+02 0.308E+02 0.119E+01 -.108E+02 -.284E+02 -.264E+00 0.174E+00 -.246E+01 -.830E+00 0.634E-02 -.181E-02 -.488E-02
-.170E+03 -.115E+03 0.949E+02 0.200E+03 0.112E+03 -.934E+02 -.304E+02 0.249E+01 -.148E+01 0.126E-01 0.114E-01 -.492E-02
-.802E+02 0.152E+03 -.205E+03 0.879E+02 -.185E+03 0.215E+03 -.779E+01 0.332E+02 -.991E+01 0.932E-02 0.460E-02 0.157E-01
0.502E+02 0.227E+03 0.816E+02 -.731E+02 -.250E+03 -.850E+02 0.230E+02 0.226E+02 0.338E+01 -.407E-02 -.139E-03 -.179E-01
0.192E+03 0.167E+03 0.252E+02 -.200E+03 -.200E+03 -.337E+02 0.782E+01 0.322E+02 0.849E+01 -.146E-01 -.820E-02 -.124E-01
0.375E+02 -.185E+03 0.116E+03 -.403E+02 0.191E+03 -.119E+03 0.288E+01 -.587E+01 0.311E+01 0.970E-02 0.373E-02 -.628E-02
-.571E+02 -.125E+03 -.175E+03 0.585E+02 0.130E+03 0.179E+03 -.138E+01 -.511E+01 -.393E+01 0.202E-02 -.442E-02 0.611E-03
-.185E+03 0.909E+02 0.736E+02 0.192E+03 -.921E+02 -.755E+02 -.724E+01 0.116E+01 0.187E+01 -.562E-03 -.179E-02 -.334E-02
0.193E+03 -.898E+02 -.358E+02 -.198E+03 0.942E+02 0.368E+02 0.513E+01 -.441E+01 -.111E+01 -.671E-03 -.336E-02 -.413E-03
-.237E+02 -.735E+02 -.828E+01 0.261E+02 0.783E+02 0.103E+02 -.238E+01 -.475E+01 -.208E+01 0.954E-03 -.133E-03 -.147E-02
0.628E+02 -.383E+02 0.115E+02 -.684E+02 0.385E+02 -.105E+02 0.558E+01 -.242E+00 -.103E+01 0.160E-02 0.108E-02 -.136E-02
-.468E+01 -.222E+02 0.776E+02 0.543E+01 0.221E+02 -.833E+02 -.714E+00 0.775E-01 0.564E+01 0.131E-02 0.483E-03 0.816E-03
0.349E+02 -.625E+02 -.264E+02 -.388E+02 0.664E+02 0.257E+02 0.390E+01 -.384E+01 0.772E+00 0.697E-03 0.424E-03 0.157E-03
-.673E+02 -.419E+02 -.152E+02 0.722E+02 0.442E+02 0.141E+02 -.496E+01 -.233E+01 0.112E+01 -.114E-03 -.131E-03 -.207E-03
-.564E+01 0.426E+01 -.773E+02 0.552E+01 -.579E+01 0.827E+02 0.132E+00 0.153E+01 -.545E+01 0.337E-03 -.413E-03 -.330E-04
-.494E+02 -.292E+02 0.515E+02 0.513E+02 0.336E+02 -.547E+02 -.181E+01 -.435E+01 0.320E+01 -.643E-03 -.938E-04 -.442E-03
-.271E+02 0.633E+02 0.428E+02 0.275E+02 -.682E+02 -.459E+02 -.453E+00 0.486E+01 0.308E+01 -.448E-03 -.144E-03 -.215E-03
-.614E+02 0.242E+02 -.416E+02 0.645E+02 -.246E+02 0.464E+02 -.311E+01 0.446E+00 -.476E+01 -.441E-03 -.515E-03 -.727E-03
0.161E+02 -.611E+02 -.437E+02 -.143E+02 0.654E+02 0.468E+02 -.185E+01 -.427E+01 -.307E+01 0.104E-03 0.857E-04 -.796E-04
0.665E+02 0.170E+02 -.360E+02 -.707E+02 -.193E+02 0.387E+02 0.433E+01 0.231E+01 -.276E+01 0.489E-04 -.667E-03 -.308E-03
0.502E+02 -.313E+02 0.524E+02 -.522E+02 0.332E+02 -.571E+02 0.195E+01 -.195E+01 0.480E+01 -.422E-04 -.272E-03 -.779E-03
0.248E+02 0.356E+02 0.376E+02 -.249E+02 -.356E+02 -.376E+02 0.640E-01 0.168E-01 -.972E-02 0.141E-02 -.689E-04 0.183E-04
-----------------------------------------------------------------------------------------------
0.705E+01 -.613E+02 0.992E+00 -.711E-14 0.639E-13 -.568E-13 -.706E+01 0.613E+02 -.960E+00 0.248E-01 -.366E-03 -.384E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24865 6.12121 4.97373 -0.144683 -0.045176 0.087078
5.81547 7.47189 4.24053 0.007057 -0.009413 0.039339
5.88650 6.07861 6.49249 -0.072731 -0.035148 -0.171590
5.78823 4.73055 4.24055 0.123902 0.104813 -0.015366
3.61772 5.98220 4.92855 0.181727 -0.023930 -0.020199
5.17108 8.59685 3.64482 0.095784 -0.067091 0.011165
6.08286 7.24905 7.28441 0.027797 0.061341 0.094690
7.18640 4.57059 3.90748 -0.197340 0.018146 0.008049
2.64043 6.98438 5.18351 -0.195435 -0.035020 -0.105280
5.63130 9.50824 4.04953 0.016588 0.085604 -0.029033
4.09501 8.62579 3.85604 -0.048162 -0.005229 -0.009621
5.31105 8.57613 2.55603 0.043266 -0.004434 -0.089544
5.29620 8.00503 7.11519 0.040611 0.006443 0.038805
7.06117 7.70731 7.06210 -0.034960 0.001200 0.010949
6.05689 6.95228 8.34372 0.008672 0.003925 -0.024467
7.53258 5.41458 3.29463 0.071239 0.027735 0.012442
7.27161 3.64572 3.32625 -0.019654 -0.082417 -0.029306
7.78323 4.48975 4.82636 0.013510 0.024862 0.029723
3.02900 7.82172 5.78572 -0.006181 0.005541 0.035215
1.79462 6.53081 5.72714 0.097966 -0.009798 -0.016854
2.25936 7.38225 4.22321 0.009139 -0.027575 0.153144
4.82432 3.85270 3.05389 -0.018111 0.005620 -0.009342
-----------------------------------------------------------------------------------
total drift: 0.013289 -0.002911 -0.006520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8805046615 eV
energy without entropy= -115.8241581116 energy(sigma->0) = -115.86172248
d Force = 0.2871918E-02[ 0.131E-02, 0.443E-02] d Energy = 0.2861978E-02 0.994E-05
d Force = 0.3073034E+01[ 0.308E+01, 0.307E+01] d Ewald = 0.3073035E+01-0.167E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4030126E-04 (-0.1379303E-01)
number of electron 57.0000037 magnetization
augmentation part 3.0751562 magnetization
free energy = -0.115880549640E+03 energy without entropy= -0.115824203631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2647033E-03 (-0.3225781E-03)
number of electron 57.0000037 magnetization
augmentation part 3.0750147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
0.9948
free energy = -0.115880814343E+03 energy without entropy= -0.115824468275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2708623E-04 (-0.7525868E-05)
number of electron 57.0000037 magnetization
augmentation part 3.0750336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6259
0.9866 2.2652
free energy = -0.115880787257E+03 energy without entropy= -0.115824441198E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1497348E-05 (-0.1036840E-04)
number of electron 57.0000037 magnetization
augmentation part 3.0750466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.2323 0.8951 0.7155
free energy = -0.115880785760E+03 energy without entropy= -0.115824439702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2164670E-06 (-0.1829794E-05)
number of electron 57.0000037 magnetization
augmentation part 3.0750466 magnetization
free energy = -0.115880785543E+03 energy without entropy= -0.115824439461E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6803 2 -79.8522 3 -79.6413 4 -80.2267 5 -79.7883
6 -58.9992 7 -58.8854 8 -58.9039 9 -59.1057 10 -41.2082
11 -41.3999 12 -41.2200 13 -41.2528 14 -41.0739 15 -41.1181
16 -41.1916 17 -41.1793 18 -41.2206 19 -41.4876 20 -41.2173
21 -41.2515 22 -39.1469
E-fermi : -2.8026 XC(G=0): -2.5184 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2031 2.00000
2 -24.4350 2.00000
3 -24.3103 2.00000
4 -24.1863 2.00000
5 -16.8133 2.00000
6 -16.1966 2.00000
7 -15.9944 2.00000
8 -15.9256 2.00000
9 -12.7283 2.00000
10 -11.4502 2.00000
11 -11.3477 2.00000
12 -11.1881 2.00000
13 -10.4079 2.00000
14 -10.2752 2.00000
15 -10.1814 2.00000
16 -10.1359 2.00000
17 -9.9996 2.00000
18 -9.8108 2.00000
19 -9.7315 2.00000
20 -9.6184 2.00000
21 -7.6000 2.00000
22 -7.3781 2.00000
23 -7.0347 2.00000
24 -6.5590 2.00000
25 -6.4693 2.00000
26 -6.1282 2.00000
27 -5.9047 2.00000
28 -5.6282 2.00000
29 -2.7970 0.95205
30 -0.2624 -0.00000
31 0.7054 -0.00000
32 0.8160 -0.00000
33 0.9583 -0.00000
34 1.1057 -0.00000
35 1.2179 -0.00000
36 1.3443 -0.00000
37 1.6688 -0.00000
38 1.9003 -0.00000
39 2.0808 -0.00000
40 2.1551 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2037 2.00000
2 -24.4353 2.00000
3 -24.3108 2.00000
4 -24.1866 2.00000
5 -16.8131 2.00000
6 -16.1966 2.00000
7 -15.9952 2.00000
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9 -12.7283 2.00000
10 -11.4503 2.00000
11 -11.3474 2.00000
12 -11.1879 2.00000
13 -10.4100 2.00000
14 -10.2759 2.00000
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16 -10.1361 2.00000
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18 -9.8123 2.00000
19 -9.7321 2.00000
20 -9.6190 2.00000
21 -7.6040 2.00000
22 -7.3757 2.00000
23 -7.0347 2.00000
24 -6.5595 2.00000
25 -6.4707 2.00000
26 -6.1292 2.00000
27 -5.9064 2.00000
28 -5.6290 2.00000
29 -2.7991 0.96994
30 0.0349 -0.00000
31 0.1226 -0.00000
32 0.7216 -0.00000
33 1.1919 -0.00000
34 1.2735 -0.00000
35 1.3934 -0.00000
36 1.4210 -0.00000
37 1.6904 -0.00000
38 1.7087 -0.00000
39 1.7561 -0.00000
40 2.0348 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2035 2.00000
2 -24.4353 2.00000
3 -24.3108 2.00000
4 -24.1867 2.00000
5 -16.8133 2.00000
6 -16.1971 2.00000
7 -15.9947 2.00000
8 -15.9258 2.00000
9 -12.7288 2.00000
10 -11.4512 2.00000
11 -11.3485 2.00000
12 -11.1886 2.00000
13 -10.4066 2.00000
14 -10.2757 2.00000
15 -10.1829 2.00000
16 -10.1362 2.00000
17 -10.0003 2.00000
18 -9.8128 2.00000
19 -9.7322 2.00000
20 -9.6165 2.00000
21 -7.5998 2.00000
22 -7.3799 2.00000
23 -7.0350 2.00000
24 -6.5601 2.00000
25 -6.4705 2.00000
26 -6.1298 2.00000
27 -5.9046 2.00000
28 -5.6289 2.00000
29 -2.8062 1.02987
30 -0.1337 -0.00000
31 0.3445 -0.00000
32 0.8695 -0.00000
33 1.0402 -0.00000
34 1.1795 -0.00000
35 1.2541 -0.00000
36 1.4654 -0.00000
37 1.5192 -0.00000
38 1.6792 -0.00000
39 1.7323 -0.00000
40 2.2080 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2036 2.00000
2 -24.4353 2.00000
3 -24.3108 2.00000
4 -24.1866 2.00000
5 -16.8134 2.00000
6 -16.1968 2.00000
7 -15.9947 2.00000
8 -15.9260 2.00000
9 -12.7284 2.00000
10 -11.4507 2.00000
11 -11.3479 2.00000
12 -11.1888 2.00000
13 -10.4090 2.00000
14 -10.2756 2.00000
15 -10.1791 2.00000
16 -10.1367 2.00000
17 -10.0009 2.00000
18 -9.8119 2.00000
19 -9.7344 2.00000
20 -9.6184 2.00000
21 -7.6009 2.00000
22 -7.3781 2.00000
23 -7.0348 2.00000
24 -6.5588 2.00000
25 -6.4704 2.00000
26 -6.1293 2.00000
27 -5.9068 2.00000
28 -5.6300 2.00000
29 -2.7985 0.96484
30 -0.0143 -0.00000
31 0.2423 -0.00000
32 0.7893 -0.00000
33 1.0197 -0.00000
34 1.2210 -0.00000
35 1.2780 -0.00000
36 1.4699 -0.00000
37 1.5168 -0.00000
38 1.7096 -0.00000
39 1.8600 -0.00000
40 2.0891 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2035 2.00000
2 -24.4355 2.00000
3 -24.3107 2.00000
4 -24.1867 2.00000
5 -16.8130 2.00000
6 -16.1969 2.00000
7 -15.9952 2.00000
8 -15.9261 2.00000
9 -12.7285 2.00000
10 -11.4508 2.00000
11 -11.3478 2.00000
12 -11.1877 2.00000
13 -10.4084 2.00000
14 -10.2760 2.00000
15 -10.1834 2.00000
16 -10.1359 2.00000
17 -9.9998 2.00000
18 -9.8137 2.00000
19 -9.7323 2.00000
20 -9.6164 2.00000
21 -7.6029 2.00000
22 -7.3766 2.00000
23 -7.0341 2.00000
24 -6.5596 2.00000
25 -6.4706 2.00000
26 -6.1299 2.00000
27 -5.9055 2.00000
28 -5.6283 2.00000
29 -2.8075 1.04112
30 0.1177 -0.00000
31 0.2731 -0.00000
32 0.5841 -0.00000
33 0.6960 -0.00000
34 1.1980 -0.00000
35 1.3517 -0.00000
36 1.6174 -0.00000
37 1.7188 -0.00000
38 1.8141 -0.00000
39 1.8851 -0.00000
40 2.0657 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2035 2.00000
2 -24.4355 2.00000
3 -24.3107 2.00000
4 -24.1866 2.00000
5 -16.8132 2.00000
6 -16.1971 2.00000
7 -15.9947 2.00000
8 -15.9259 2.00000
9 -12.7287 2.00000
10 -11.4513 2.00000
11 -11.3484 2.00000
12 -11.1886 2.00000
13 -10.4073 2.00000
14 -10.2756 2.00000
15 -10.1800 2.00000
16 -10.1364 2.00000
17 -10.0010 2.00000
18 -9.8137 2.00000
19 -9.7344 2.00000
20 -9.6158 2.00000
21 -7.5999 2.00000
22 -7.3791 2.00000
23 -7.0343 2.00000
24 -6.5588 2.00000
25 -6.4703 2.00000
26 -6.1299 2.00000
27 -5.9055 2.00000
28 -5.6294 2.00000
29 -2.8061 1.02909
30 0.1276 -0.00000
31 0.3446 -0.00000
32 0.5339 -0.00000
33 0.7355 -0.00000
34 1.0418 -0.00000
35 1.3486 -0.00000
36 1.5072 -0.00000
37 1.7211 -0.00000
38 1.7886 -0.00000
39 1.9520 -0.00000
40 2.1362 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2036 2.00000
2 -24.4353 2.00000
3 -24.3107 2.00000
4 -24.1866 2.00000
5 -16.8131 2.00000
6 -16.1966 2.00000
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24 -6.5586 2.00000
25 -6.4709 2.00000
26 -6.1290 2.00000
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28 -5.6297 2.00000
29 -2.7998 0.97562
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33 0.7688 -0.00000
34 0.8598 -0.00000
35 1.4417 -0.00000
36 1.4768 -0.00000
37 1.7816 -0.00000
38 1.7918 -0.00000
39 1.9745 -0.00000
40 2.1406 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2034 2.00000
2 -24.4349 2.00000
3 -24.3103 2.00000
4 -24.1862 2.00000
5 -16.8127 2.00000
6 -16.1967 2.00000
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8 -15.9260 2.00000
9 -12.7281 2.00000
10 -11.4505 2.00000
11 -11.3474 2.00000
12 -11.1874 2.00000
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14 -10.2754 2.00000
15 -10.1802 2.00000
16 -10.1355 2.00000
17 -10.0002 2.00000
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19 -9.7340 2.00000
20 -9.6151 2.00000
21 -7.6023 2.00000
22 -7.3756 2.00000
23 -7.0329 2.00000
24 -6.5577 2.00000
25 -6.4701 2.00000
26 -6.1290 2.00000
27 -5.9055 2.00000
28 -5.6281 2.00000
29 -2.8071 1.03747
30 0.3801 -0.00000
31 0.4571 -0.00000
32 0.5102 -0.00000
33 0.6940 -0.00000
34 0.8247 -0.00000
35 0.9669 -0.00000
36 1.2204 -0.00000
37 1.3897 -0.00000
38 2.0370 -0.00000
39 2.1367 -0.00000
40 2.2174 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.613 27.372 -0.006 -0.003 0.001 -0.011 -0.005 0.002
27.372 38.204 -0.008 -0.003 0.002 -0.015 -0.007 0.003
-0.006 -0.008 4.347 0.000 0.001 8.109 0.000 0.001
-0.003 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.001
0.001 0.002 0.001 -0.000 4.346 0.001 -0.001 8.109
-0.011 -0.015 8.109 0.000 0.001 15.138 0.000 0.002
-0.005 -0.007 0.000 8.105 -0.001 0.000 15.130 -0.001
0.002 0.003 0.001 -0.001 8.109 0.002 -0.001 15.137
total augmentation occupancy for first ion, spin component: 1
12.648 -6.705 -0.026 -0.025 0.058 0.007 0.007 -0.029
-6.705 3.737 0.065 0.033 -0.043 -0.016 -0.008 0.021
-0.026 0.065 5.861 -0.132 0.227 -1.932 0.056 -0.111
-0.025 0.033 -0.132 5.551 0.214 0.056 -1.784 -0.081
0.058 -0.043 0.227 0.214 5.917 -0.110 -0.081 -1.942
0.007 -0.016 -1.932 0.056 -0.110 0.660 -0.022 0.045
0.007 -0.008 0.056 -1.784 -0.081 -0.022 0.599 0.030
-0.029 0.021 -0.111 -0.081 -1.942 0.045 0.030 0.663
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 788.90920 745.56882 262.13626 -340.93138 161.83679 -13.84421
Hartree 1473.45410 1438.62694 1110.51578 -229.16709 111.75278 -13.23400
E(xc) -233.44934 -233.36904 -233.92458 -0.21798 0.21640 0.06210
Local -2877.86404 -2796.66739 -2011.52892 556.04605 -266.26409 27.31696
n-local -116.46226 -116.95663 -120.94339 -3.63660 1.46326 0.36660
augment 21.75863 21.57910 23.53111 1.16126 -0.63776 -0.09354
Kinetic 927.36081 925.29457 954.16371 16.89442 -8.14785 -0.70958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0453734 -3.6761129 -3.8024998 0.1486756 0.2195360 -0.1356652
in kB -6.4814056 -5.8897848 -6.0922790 0.2382047 0.3517356 -0.2173597
external PRESSURE = -6.1544898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+02 0.307E+02 0.997E+00 -.109E+02 -.283E+02 -.113E+00 0.127E+00 -.249E+01 -.734E+00 0.323E-02 0.166E-02 -.785E-02
-.170E+03 -.115E+03 0.944E+02 0.200E+03 0.112E+03 -.928E+02 -.304E+02 0.244E+01 -.156E+01 0.947E-02 0.481E-02 -.508E-02
-.799E+02 0.152E+03 -.204E+03 0.875E+02 -.186E+03 0.214E+03 -.774E+01 0.333E+02 -.988E+01 0.555E-02 0.650E-02 0.648E-02
0.503E+02 0.227E+03 0.819E+02 -.732E+02 -.249E+03 -.853E+02 0.231E+02 0.225E+02 0.345E+01 -.174E-02 -.373E-03 -.104E-01
0.191E+03 0.167E+03 0.255E+02 -.199E+03 -.200E+03 -.341E+02 0.781E+01 0.323E+02 0.854E+01 -.792E-02 -.363E-02 -.694E-02
0.375E+02 -.185E+03 0.116E+03 -.403E+02 0.191E+03 -.119E+03 0.287E+01 -.587E+01 0.312E+01 0.775E-02 -.140E-02 -.179E-02
-.570E+02 -.125E+03 -.175E+03 0.584E+02 0.130E+03 0.179E+03 -.138E+01 -.509E+01 -.394E+01 0.186E-02 0.359E-02 0.297E-02
-.184E+03 0.910E+02 0.734E+02 0.192E+03 -.922E+02 -.752E+02 -.723E+01 0.117E+01 0.185E+01 -.582E-04 -.941E-03 -.269E-02
0.193E+03 -.900E+02 -.360E+02 -.198E+03 0.943E+02 0.371E+02 0.509E+01 -.443E+01 -.112E+01 0.142E-02 -.237E-02 -.153E-02
-.237E+02 -.735E+02 -.825E+01 0.261E+02 0.783E+02 0.103E+02 -.238E+01 -.475E+01 -.208E+01 0.667E-03 -.290E-03 -.698E-03
0.628E+02 -.383E+02 0.116E+02 -.684E+02 0.386E+02 -.106E+02 0.558E+01 -.253E+00 -.102E+01 0.111E-02 0.331E-03 -.603E-03
-.474E+01 -.221E+02 0.776E+02 0.550E+01 0.220E+02 -.834E+02 -.719E+00 0.875E-01 0.564E+01 0.812E-03 0.109E-03 0.596E-03
0.349E+02 -.625E+02 -.264E+02 -.387E+02 0.664E+02 0.257E+02 0.388E+01 -.385E+01 0.761E+00 0.107E-02 -.101E-03 0.107E-04
-.673E+02 -.419E+02 -.152E+02 0.722E+02 0.443E+02 0.141E+02 -.495E+01 -.233E+01 0.112E+01 -.825E-03 -.849E-04 -.465E-04
-.564E+01 0.438E+01 -.774E+02 0.552E+01 -.591E+01 0.828E+02 0.132E+00 0.154E+01 -.546E+01 0.272E-03 0.427E-03 -.354E-03
-.494E+02 -.292E+02 0.514E+02 0.513E+02 0.336E+02 -.546E+02 -.182E+01 -.435E+01 0.320E+01 -.481E-03 0.302E-03 -.447E-03
-.270E+02 0.633E+02 0.428E+02 0.275E+02 -.682E+02 -.459E+02 -.450E+00 0.486E+01 0.308E+01 -.227E-03 -.358E-03 -.354E-03
-.614E+02 0.242E+02 -.417E+02 0.645E+02 -.246E+02 0.464E+02 -.310E+01 0.442E+00 -.476E+01 -.511E-04 -.395E-03 -.489E-03
0.161E+02 -.611E+02 -.437E+02 -.143E+02 0.654E+02 0.469E+02 -.185E+01 -.428E+01 -.308E+01 0.385E-03 0.144E-05 -.546E-03
0.663E+02 0.172E+02 -.360E+02 -.705E+02 -.194E+02 0.387E+02 0.430E+01 0.232E+01 -.275E+01 0.414E-03 -.133E-03 -.625E-03
0.503E+02 -.313E+02 0.524E+02 -.522E+02 0.332E+02 -.570E+02 0.196E+01 -.195E+01 0.480E+01 0.459E-03 -.159E-03 -.457E-03
0.248E+02 0.356E+02 0.375E+02 -.249E+02 -.356E+02 -.375E+02 0.642E-01 0.165E-01 -.984E-02 0.969E-03 -.174E-03 -.886E-04
-----------------------------------------------------------------------------------------------
0.713E+01 -.614E+02 0.853E+00 -.142E-13 0.142E-12 -.568E-13 -.714E+01 0.613E+02 -.827E+00 0.241E-01 0.732E-02 -.309E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24907 6.12274 4.97251 -0.184849 -0.080312 0.141558
5.81640 7.47316 4.24138 0.006233 0.000511 0.036648
5.88646 6.08009 6.49330 -0.098844 -0.053256 -0.237683
5.78692 4.73154 4.23877 0.144692 0.110490 -0.011271
3.61640 5.98151 4.92737 0.260135 -0.016396 -0.022607
5.17283 8.59724 3.64399 0.084390 -0.054846 0.000204
6.08293 7.24950 7.28514 0.034331 0.086278 0.090702
7.18599 4.57044 3.90734 -0.203567 0.023268 0.005716
2.64010 6.98353 5.18438 -0.258385 -0.084750 -0.100926
5.63279 9.50880 4.04830 0.019004 0.088485 -0.030983
4.09616 8.62800 3.85324 -0.042377 -0.013762 -0.005014
5.31381 8.57471 2.55536 0.044725 -0.000456 -0.089124
5.29725 8.00731 7.11772 0.036922 -0.004893 0.035396
7.06107 7.70846 7.06284 -0.032827 -0.003157 0.014617
6.05698 6.95082 8.34330 0.011622 0.007749 -0.003069
7.53350 5.41432 3.29462 0.066897 0.020604 0.015831
7.27071 3.64531 3.32613 -0.018122 -0.077506 -0.024358
7.78202 4.48999 4.82701 0.007709 0.021592 0.024461
3.02697 7.82014 5.78674 0.011477 0.027330 0.052180
1.79479 6.52653 5.72880 0.122598 0.019900 -0.037034
2.25746 7.38100 4.22458 0.005874 -0.022354 0.154044
4.82309 3.85252 3.05304 -0.017635 0.005482 -0.009287
-----------------------------------------------------------------------------------
total drift: 0.015243 -0.000555 -0.005216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8807855431 eV
energy without entropy= -115.8244394608 energy(sigma->0) = -115.86200352
d Force = 0.2759793E-03[-0.266E-05, 0.555E-03] d Energy = 0.2808816E-03-0.490E-05
d Force = 0.1301008E+01[ 0.130E+01, 0.130E+01] d Ewald = 0.1301008E+01 0.200E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3623893E-02 (-0.5458988E-01)
number of electron 57.0000035 magnetization
augmentation part 3.0749536 magnetization
free energy = -0.115884409653E+03 energy without entropy= -0.115828063626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9213743E-03 (-0.1133689E-02)
number of electron 57.0000035 magnetization
augmentation part 3.0749063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
1.0042
free energy = -0.115885331027E+03 energy without entropy= -0.115828984934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.7208999E-04 (-0.2957153E-04)
number of electron 57.0000035 magnetization
augmentation part 3.0748921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
0.9494 2.2382
free energy = -0.115885258937E+03 energy without entropy= -0.115828912928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7655914E-05 (-0.3293053E-04)
number of electron 57.0000035 magnetization
augmentation part 3.0749319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
2.2948 0.8361 0.8361
free energy = -0.115885266593E+03 energy without entropy= -0.115828920544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4238674E-05 (-0.5234949E-05)
number of electron 57.0000035 magnetization
augmentation part 3.0749319 magnetization
free energy = -0.115885262354E+03 energy without entropy= -0.115828916259E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6752 2 -79.8536 3 -79.6375 4 -80.2261 5 -79.7866
6 -59.0031 7 -58.8851 8 -58.9036 9 -59.1071 10 -41.2002
11 -41.3824 12 -41.2086 13 -41.2550 14 -41.0822 15 -41.1365
16 -41.1715 17 -41.1609 18 -41.1974 19 -41.4829 20 -41.2288
21 -41.2871 22 -39.1479
E-fermi : -2.8073 XC(G=0): -2.5308 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2036 2.00000
2 -24.4411 2.00000
3 -24.3052 2.00000
4 -24.1759 2.00000
5 -16.8135 2.00000
6 -16.1904 2.00000
7 -16.0021 2.00000
8 -15.9222 2.00000
9 -12.7253 2.00000
10 -11.4524 2.00000
11 -11.3428 2.00000
12 -11.1877 2.00000
13 -10.4030 2.00000
14 -10.2764 2.00000
15 -10.1810 2.00000
16 -10.1280 2.00000
17 -10.0020 2.00000
18 -9.8094 2.00000
19 -9.7261 2.00000
20 -9.6193 2.00000
21 -7.5934 2.00000
22 -7.3713 2.00000
23 -7.0360 2.00000
24 -6.5639 2.00000
25 -6.4605 2.00000
26 -6.1353 2.00000
27 -5.8992 2.00000
28 -5.6342 2.00000
29 -2.8016 0.95211
30 -0.2707 -0.00000
31 0.7040 -0.00000
32 0.8135 -0.00000
33 0.9539 -0.00000
34 1.1009 -0.00000
35 1.2076 -0.00000
36 1.3347 -0.00000
37 1.6664 -0.00000
38 1.8926 -0.00000
39 2.0738 -0.00000
40 2.1510 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2042 2.00000
2 -24.4414 2.00000
3 -24.3056 2.00000
4 -24.1762 2.00000
5 -16.8133 2.00000
6 -16.1904 2.00000
7 -16.0028 2.00000
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9 -12.7253 2.00000
10 -11.4525 2.00000
11 -11.3425 2.00000
12 -11.1876 2.00000
13 -10.4050 2.00000
14 -10.2771 2.00000
15 -10.1821 2.00000
16 -10.1282 2.00000
17 -10.0023 2.00000
18 -9.8108 2.00000
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20 -9.6200 2.00000
21 -7.5975 2.00000
22 -7.3689 2.00000
23 -7.0359 2.00000
24 -6.5643 2.00000
25 -6.4619 2.00000
26 -6.1363 2.00000
27 -5.9009 2.00000
28 -5.6350 2.00000
29 -2.8037 0.96997
30 0.0320 -0.00000
31 0.1109 -0.00000
32 0.7209 -0.00000
33 1.1860 -0.00000
34 1.2690 -0.00000
35 1.3860 -0.00000
36 1.4167 -0.00000
37 1.6810 -0.00000
38 1.6954 -0.00000
39 1.7470 -0.00000
40 2.0321 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2040 2.00000
2 -24.4415 2.00000
3 -24.3057 2.00000
4 -24.1763 2.00000
5 -16.8135 2.00000
6 -16.1909 2.00000
7 -16.0024 2.00000
8 -15.9224 2.00000
9 -12.7258 2.00000
10 -11.4533 2.00000
11 -11.3436 2.00000
12 -11.1882 2.00000
13 -10.4017 2.00000
14 -10.2768 2.00000
15 -10.1826 2.00000
16 -10.1283 2.00000
17 -10.0028 2.00000
18 -9.8114 2.00000
19 -9.7268 2.00000
20 -9.6174 2.00000
21 -7.5932 2.00000
22 -7.3731 2.00000
23 -7.0362 2.00000
24 -6.5650 2.00000
25 -6.4617 2.00000
26 -6.1370 2.00000
27 -5.8991 2.00000
28 -5.6349 2.00000
29 -2.8108 1.02994
30 -0.1421 -0.00000
31 0.3400 -0.00000
32 0.8656 -0.00000
33 1.0376 -0.00000
34 1.1737 -0.00000
35 1.2513 -0.00000
36 1.4614 -0.00000
37 1.5057 -0.00000
38 1.6723 -0.00000
39 1.7283 -0.00000
40 2.2077 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2042 2.00000
2 -24.4415 2.00000
3 -24.3056 2.00000
4 -24.1762 2.00000
5 -16.8136 2.00000
6 -16.1906 2.00000
7 -16.0024 2.00000
8 -15.9226 2.00000
9 -12.7254 2.00000
10 -11.4529 2.00000
11 -11.3430 2.00000
12 -11.1885 2.00000
13 -10.4040 2.00000
14 -10.2767 2.00000
15 -10.1787 2.00000
16 -10.1288 2.00000
17 -10.0034 2.00000
18 -9.8105 2.00000
19 -9.7289 2.00000
20 -9.6194 2.00000
21 -7.5943 2.00000
22 -7.3713 2.00000
23 -7.0361 2.00000
24 -6.5635 2.00000
25 -6.4618 2.00000
26 -6.1365 2.00000
27 -5.9012 2.00000
28 -5.6360 2.00000
29 -2.8031 0.96482
30 -0.0218 -0.00000
31 0.2339 -0.00000
32 0.7872 -0.00000
33 1.0182 -0.00000
34 1.2213 -0.00000
35 1.2694 -0.00000
36 1.4652 -0.00000
37 1.5066 -0.00000
38 1.6999 -0.00000
39 1.8503 -0.00000
40 2.0777 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2040 2.00000
2 -24.4417 2.00000
3 -24.3055 2.00000
4 -24.1762 2.00000
5 -16.8132 2.00000
6 -16.1906 2.00000
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8 -15.9227 2.00000
9 -12.7255 2.00000
10 -11.4529 2.00000
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12 -11.1874 2.00000
13 -10.4034 2.00000
14 -10.2770 2.00000
15 -10.1832 2.00000
16 -10.1279 2.00000
17 -10.0023 2.00000
18 -9.8123 2.00000
19 -9.7269 2.00000
20 -9.6174 2.00000
21 -7.5963 2.00000
22 -7.3698 2.00000
23 -7.0353 2.00000
24 -6.5644 2.00000
25 -6.4618 2.00000
26 -6.1370 2.00000
27 -5.9000 2.00000
28 -5.6342 2.00000
29 -2.8122 1.04117
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31 0.2654 -0.00000
32 0.5789 -0.00000
33 0.6905 -0.00000
34 1.1930 -0.00000
35 1.3444 -0.00000
36 1.6117 -0.00000
37 1.7163 -0.00000
38 1.8036 -0.00000
39 1.8749 -0.00000
40 2.0606 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2040 2.00000
2 -24.4417 2.00000
3 -24.3055 2.00000
4 -24.1761 2.00000
5 -16.8133 2.00000
6 -16.1909 2.00000
7 -16.0024 2.00000
8 -15.9225 2.00000
9 -12.7257 2.00000
10 -11.4535 2.00000
11 -11.3435 2.00000
12 -11.1882 2.00000
13 -10.4023 2.00000
14 -10.2766 2.00000
15 -10.1797 2.00000
16 -10.1285 2.00000
17 -10.0036 2.00000
18 -9.8125 2.00000
19 -9.7288 2.00000
20 -9.6167 2.00000
21 -7.5933 2.00000
22 -7.3723 2.00000
23 -7.0355 2.00000
24 -6.5635 2.00000
25 -6.4617 2.00000
26 -6.1371 2.00000
27 -5.8999 2.00000
28 -5.6354 2.00000
29 -2.8107 1.02906
30 0.1202 -0.00000
31 0.3352 -0.00000
32 0.5283 -0.00000
33 0.7350 -0.00000
34 1.0367 -0.00000
35 1.3476 -0.00000
36 1.4999 -0.00000
37 1.7173 -0.00000
38 1.7810 -0.00000
39 1.9410 -0.00000
40 2.1227 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2041 2.00000
2 -24.4415 2.00000
3 -24.3055 2.00000
4 -24.1762 2.00000
5 -16.8132 2.00000
6 -16.1904 2.00000
7 -16.0028 2.00000
8 -15.9229 2.00000
9 -12.7251 2.00000
10 -11.4525 2.00000
11 -11.3424 2.00000
12 -11.1875 2.00000
13 -10.4058 2.00000
14 -10.2769 2.00000
15 -10.1792 2.00000
16 -10.1282 2.00000
17 -10.0028 2.00000
18 -9.8117 2.00000
19 -9.7289 2.00000
20 -9.6193 2.00000
21 -7.5973 2.00000
22 -7.3680 2.00000
23 -7.0353 2.00000
24 -6.5632 2.00000
25 -6.4623 2.00000
26 -6.1362 2.00000
27 -5.9018 2.00000
28 -5.6357 2.00000
29 -2.8044 0.97554
30 0.2613 -0.00000
31 0.3191 -0.00000
32 0.4629 -0.00000
33 0.7501 -0.00000
34 0.8572 -0.00000
35 1.4372 -0.00000
36 1.4690 -0.00000
37 1.7810 -0.00000
38 1.7905 -0.00000
39 1.9657 -0.00000
40 2.1412 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2039 2.00000
2 -24.4411 2.00000
3 -24.3051 2.00000
4 -24.1758 2.00000
5 -16.8128 2.00000
6 -16.1905 2.00000
7 -16.0026 2.00000
8 -15.9227 2.00000
9 -12.7251 2.00000
10 -11.4526 2.00000
11 -11.3426 2.00000
12 -11.1871 2.00000
13 -10.4036 2.00000
14 -10.2764 2.00000
15 -10.1800 2.00000
16 -10.1275 2.00000
17 -10.0027 2.00000
18 -9.8130 2.00000
19 -9.7284 2.00000
20 -9.6161 2.00000
21 -7.5957 2.00000
22 -7.3688 2.00000
23 -7.0341 2.00000
24 -6.5623 2.00000
25 -6.4615 2.00000
26 -6.1362 2.00000
27 -5.9000 2.00000
28 -5.6342 2.00000
29 -2.8117 1.03740
30 0.3746 -0.00000
31 0.4530 -0.00000
32 0.5048 -0.00000
33 0.6922 -0.00000
34 0.8152 -0.00000
35 0.9537 -0.00000
36 1.2155 -0.00000
37 1.3707 -0.00000
38 2.0385 -0.00000
39 2.1376 -0.00000
40 2.2169 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.613 27.371 -0.006 -0.003 0.001 -0.011 -0.005 0.002
27.371 38.203 -0.008 -0.004 0.002 -0.015 -0.007 0.003
-0.006 -0.008 4.347 0.000 0.001 8.109 0.000 0.001
-0.003 -0.004 0.000 4.344 -0.000 0.000 8.105 -0.001
0.001 0.002 0.001 -0.000 4.346 0.001 -0.001 8.109
-0.011 -0.015 8.109 0.000 0.001 15.138 0.000 0.002
-0.005 -0.007 0.000 8.105 -0.001 0.000 15.130 -0.001
0.002 0.003 0.001 -0.001 8.109 0.002 -0.001 15.137
total augmentation occupancy for first ion, spin component: 1
12.659 -6.712 -0.030 -0.021 0.049 0.009 0.006 -0.025
-6.712 3.741 0.067 0.031 -0.039 -0.017 -0.007 0.019
-0.030 0.067 5.855 -0.127 0.239 -1.929 0.054 -0.115
-0.021 0.031 -0.127 5.553 0.218 0.054 -1.785 -0.083
0.049 -0.039 0.239 0.218 5.938 -0.114 -0.082 -1.950
0.009 -0.017 -1.929 0.054 -0.114 0.659 -0.021 0.046
0.006 -0.007 0.054 -1.785 -0.082 -0.021 0.599 0.031
-0.025 0.019 -0.115 -0.083 -1.950 0.046 0.031 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 788.94207 743.24942 263.29918 -338.95779 162.28878 -13.69892
Hartree 1472.89933 1437.42112 1111.25213 -227.88035 112.46464 -13.25333
E(xc) -233.44204 -233.35990 -233.91567 -0.21838 0.21589 0.06216
Local -2877.27290 -2793.33322 -2013.35983 552.81871 -267.55970 27.22081
n-local -116.40274 -116.96368 -120.92003 -3.59986 1.49603 0.37596
augment 21.75156 21.58791 23.52781 1.15674 -0.63908 -0.09614
Kinetic 927.29263 925.27591 954.07625 16.80881 -8.21399 -0.72778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9845525 -3.8749110 -3.7926282 0.1278802 0.0525662 -0.1172412
in kB -6.3839597 -6.2082945 -6.0764630 0.2048867 0.0842204 -0.1878412
external PRESSURE = -6.2229057 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.107E+02 0.304E+02 0.936E+00 -.110E+02 -.280E+02 -.345E-01 0.209E+00 -.248E+01 -.762E+00 -.388E-02 0.141E-02 -.533E-02
-.170E+03 -.115E+03 0.934E+02 0.200E+03 0.113E+03 -.916E+02 -.305E+02 0.248E+01 -.178E+01 0.104E-01 0.393E-02 0.448E-02
-.797E+02 0.152E+03 -.204E+03 0.873E+02 -.185E+03 0.214E+03 -.773E+01 0.331E+02 -.989E+01 -.608E-02 0.357E-02 -.337E-02
0.505E+02 0.226E+03 0.825E+02 -.736E+02 -.248E+03 -.860E+02 0.232E+02 0.224E+02 0.354E+01 -.859E-02 0.848E-02 -.749E-02
0.192E+03 0.167E+03 0.260E+02 -.199E+03 -.199E+03 -.346E+02 0.787E+01 0.323E+02 0.861E+01 0.105E-02 -.104E-01 -.550E-02
0.376E+02 -.185E+03 0.116E+03 -.404E+02 0.191E+03 -.119E+03 0.281E+01 -.585E+01 0.314E+01 0.900E-02 -.401E-02 -.480E-03
-.569E+02 -.124E+03 -.175E+03 0.583E+02 0.129E+03 0.179E+03 -.140E+01 -.508E+01 -.399E+01 0.129E-02 0.866E-02 0.879E-02
-.185E+03 0.915E+02 0.733E+02 0.192E+03 -.927E+02 -.752E+02 -.720E+01 0.120E+01 0.184E+01 -.336E-02 0.939E-03 -.536E-03
0.192E+03 -.894E+02 -.361E+02 -.197E+03 0.937E+02 0.372E+02 0.516E+01 -.442E+01 -.107E+01 -.474E-02 -.691E-02 -.218E-03
-.237E+02 -.734E+02 -.816E+01 0.260E+02 0.783E+02 0.102E+02 -.237E+01 -.475E+01 -.207E+01 0.117E-02 0.408E-03 0.213E-03
0.627E+02 -.383E+02 0.118E+02 -.683E+02 0.386E+02 -.108E+02 0.555E+01 -.275E+00 -.993E+00 -.128E-02 -.923E-04 0.120E-03
-.484E+01 -.219E+02 0.776E+02 0.561E+01 0.219E+02 -.833E+02 -.723E+00 0.101E+00 0.562E+01 0.705E-03 -.582E-04 -.796E-03
0.348E+02 -.626E+02 -.264E+02 -.386E+02 0.664E+02 0.257E+02 0.387E+01 -.387E+01 0.748E+00 0.432E-03 0.150E-03 0.808E-03
-.672E+02 -.419E+02 -.152E+02 0.722E+02 0.443E+02 0.141E+02 -.496E+01 -.234E+01 0.113E+01 -.475E-03 0.481E-03 0.975E-03
-.564E+01 0.466E+01 -.774E+02 0.552E+01 -.624E+01 0.829E+02 0.136E+00 0.158E+01 -.548E+01 0.820E-04 0.118E-02 -.695E-04
-.496E+02 -.291E+02 0.513E+02 0.515E+02 0.334E+02 -.544E+02 -.184E+01 -.432E+01 0.318E+01 -.228E-03 0.159E-02 -.934E-03
-.270E+02 0.632E+02 0.426E+02 0.275E+02 -.681E+02 -.457E+02 -.455E+00 0.484E+01 0.306E+01 -.380E-03 -.135E-02 -.913E-03
-.613E+02 0.242E+02 -.416E+02 0.643E+02 -.246E+02 0.464E+02 -.309E+01 0.434E+00 -.473E+01 0.633E-03 -.129E-03 0.130E-02
0.161E+02 -.610E+02 -.437E+02 -.143E+02 0.653E+02 0.469E+02 -.184E+01 -.426E+01 -.308E+01 -.762E-03 -.452E-03 0.281E-03
0.662E+02 0.175E+02 -.362E+02 -.704E+02 -.198E+02 0.389E+02 0.429E+01 0.235E+01 -.277E+01 0.522E-03 0.236E-03 -.731E-03
0.503E+02 -.314E+02 0.524E+02 -.523E+02 0.334E+02 -.572E+02 0.198E+01 -.198E+01 0.484E+01 -.461E-03 -.904E-03 0.436E-03
0.248E+02 0.356E+02 0.375E+02 -.249E+02 -.356E+02 -.375E+02 0.639E-01 0.156E-01 -.105E-01 -.106E-03 -.258E-04 0.229E-04
-----------------------------------------------------------------------------------------------
0.691E+01 -.612E+02 0.935E+00 0.178E-13 0.995E-13 0.213E-13 -.689E+01 0.612E+02 -.935E+00 -.506E-02 0.672E-02 -.894E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24773 6.12461 4.97190 -0.136467 -0.086638 0.134172
5.81817 7.47547 4.24334 -0.001816 -0.014248 0.047680
5.88524 6.08219 6.49207 -0.092208 -0.008352 -0.197131
5.78617 4.73460 4.23540 0.100966 0.117522 0.005839
3.61696 5.98007 4.92496 0.180750 0.037075 -0.023755
5.17699 8.59732 3.64249 0.025497 -0.008247 -0.027726
6.08344 7.25132 7.28750 0.015257 0.053332 0.009617
7.18293 4.57041 3.90715 -0.097683 0.015795 -0.006903
2.63654 6.98101 5.18483 -0.141324 -0.131091 -0.006287
5.63574 9.51083 4.04570 0.015312 0.069124 -0.042116
4.09777 8.63187 3.84806 0.010028 -0.028545 -0.006148
5.31938 8.57213 2.55313 0.044995 0.004473 -0.060813
5.29959 8.01143 7.12275 0.022894 -0.016414 0.029225
7.06052 7.71053 7.06437 -0.010318 -0.007358 0.015642
6.05728 6.94825 8.34250 0.016411 0.001714 0.049786
7.53594 5.41408 3.29477 0.046448 -0.010469 0.030376
7.26886 3.64367 3.32563 -0.023925 -0.034786 0.004805
7.77989 4.49067 4.82847 -0.025589 0.015470 -0.016871
3.02339 7.81757 5.78922 0.001735 0.001818 0.032606
1.79648 6.51893 5.73141 0.096373 0.021233 -0.036642
2.25407 7.37846 4.22884 -0.030173 0.002644 0.073186
4.82065 3.85225 3.05139 -0.017163 0.005946 -0.008542
-----------------------------------------------------------------------------------
total drift: 0.017911 -0.001748 -0.008803
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8852623544 eV
energy without entropy= -115.8289162585 energy(sigma->0) = -115.86648032
d Force = 0.4441965E-02[ 0.352E-02, 0.536E-02] d Energy = 0.4476811E-02-0.348E-04
d Force = 0.1123591E+01[ 0.113E+01, 0.112E+01] d Ewald = 0.1123590E+01 0.103E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004477 1 .order -0.004442 -0.005362 -0.003522
(g-gl).g = 0.229E-01 g.g = 0.227E-01 gl.gl = 0.181E-01
g(Force) = 0.227E-01 g(Stress)= 0.000E+00 ortho =-0.163E-04
gamma = 1.26098
trial = 0.23693
opt step = 0.69050 (harmonic = 0.69050) maximal distance =0.01621462
next E = -115.888599 (d E = -0.00781)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3473750E-03 (-0.1999784E+00)
number of electron 57.0000029 magnetization
augmentation part 3.0746053 magnetization
free energy = -0.115885613968E+03 energy without entropy= -0.115829268027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3357535E-02 (-0.4162916E-02)
number of electron 57.0000029 magnetization
augmentation part 3.0747204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0051
1.0051
free energy = -0.115888971503E+03 energy without entropy= -0.115832625394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2786632E-03 (-0.1063552E-03)
number of electron 57.0000029 magnetization
augmentation part 3.0745810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
0.9510 2.2493
free energy = -0.115888692840E+03 energy without entropy= -0.115832346906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3054492E-05 (-0.1213177E-03)
number of electron 57.0000029 magnetization
augmentation part 3.0745841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.3020 0.8296 0.8296
free energy = -0.115888695894E+03 energy without entropy= -0.115832349907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1911249E-04 (-0.1876787E-04)
number of electron 57.0000029 magnetization
augmentation part 3.0744641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.4751 0.8611 1.0402 1.0402
free energy = -0.115888676782E+03 energy without entropy= -0.115832330706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2051530E-05 (-0.1023642E-04)
number of electron 57.0000029 magnetization
augmentation part 3.0745910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
2.4019 0.9565 0.9565 0.9836 0.9836
free energy = -0.115888674730E+03 energy without entropy= -0.115832328622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1015323E-05 (-0.7058596E-06)
number of electron 57.0000029 magnetization
augmentation part 3.0745910 magnetization
free energy = -0.115888675745E+03 energy without entropy= -0.115832329648E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6661 2 -79.8597 3 -79.6247 4 -80.2228 5 -79.7899
6 -59.0049 7 -58.8855 8 -58.8966 9 -59.1125 10 -41.1818
11 -41.3444 12 -41.1843 13 -41.2600 14 -41.0995 15 -41.1732
16 -41.1279 17 -41.1211 18 -41.1487 19 -41.4754 20 -41.2549
21 -41.3602 22 -39.1480
E-fermi : -2.8142 XC(G=0): -2.5434 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2050 2.00000
2 -24.4533 2.00000
3 -24.2974 2.00000
4 -24.1519 2.00000
5 -16.8142 2.00000
6 -16.1783 2.00000
7 -16.0177 2.00000
8 -15.9109 2.00000
9 -12.7189 2.00000
10 -11.4566 2.00000
11 -11.3325 2.00000
12 -11.1854 2.00000
13 -10.3938 2.00000
14 -10.2791 2.00000
15 -10.1779 2.00000
16 -10.1118 2.00000
17 -10.0057 2.00000
18 -9.8078 2.00000
19 -9.7131 2.00000
20 -9.6194 2.00000
21 -7.5805 2.00000
22 -7.3561 2.00000
23 -7.0380 2.00000
24 -6.5740 2.00000
25 -6.4406 2.00000
26 -6.1501 2.00000
27 -5.8874 2.00000
28 -5.6459 2.00000
29 -2.8086 0.95221
30 -0.2796 -0.00000
31 0.7034 -0.00000
32 0.8120 -0.00000
33 0.9493 -0.00000
34 1.0977 -0.00000
35 1.1939 -0.00000
36 1.3252 -0.00000
37 1.6670 -0.00000
38 1.8811 -0.00000
39 2.0656 -0.00000
40 2.1467 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2056 2.00000
2 -24.4536 2.00000
3 -24.2978 2.00000
4 -24.1522 2.00000
5 -16.8140 2.00000
6 -16.1784 2.00000
7 -16.0183 2.00000
8 -15.9116 2.00000
9 -12.7189 2.00000
10 -11.4566 2.00000
11 -11.3322 2.00000
12 -11.1853 2.00000
13 -10.3958 2.00000
14 -10.2798 2.00000
15 -10.1792 2.00000
16 -10.1121 2.00000
17 -10.0059 2.00000
18 -9.8094 2.00000
19 -9.7135 2.00000
20 -9.6203 2.00000
21 -7.5845 2.00000
22 -7.3537 2.00000
23 -7.0379 2.00000
24 -6.5744 2.00000
25 -6.4421 2.00000
26 -6.1511 2.00000
27 -5.8890 2.00000
28 -5.6467 2.00000
29 -2.8107 0.97000
30 0.0294 -0.00000
31 0.0984 -0.00000
32 0.7205 -0.00000
33 1.1778 -0.00000
34 1.2658 -0.00000
35 1.3755 -0.00000
36 1.4163 -0.00000
37 1.6634 -0.00000
38 1.6881 -0.00000
39 1.7364 -0.00000
40 2.0297 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2054 2.00000
2 -24.4537 2.00000
3 -24.2979 2.00000
4 -24.1523 2.00000
5 -16.8142 2.00000
6 -16.1788 2.00000
7 -16.0180 2.00000
8 -15.9111 2.00000
9 -12.7194 2.00000
10 -11.4575 2.00000
11 -11.3333 2.00000
12 -11.1859 2.00000
13 -10.3925 2.00000
14 -10.2793 2.00000
15 -10.1798 2.00000
16 -10.1122 2.00000
17 -10.0067 2.00000
18 -9.8100 2.00000
19 -9.7137 2.00000
20 -9.6174 2.00000
21 -7.5801 2.00000
22 -7.3580 2.00000
23 -7.0382 2.00000
24 -6.5751 2.00000
25 -6.4418 2.00000
26 -6.1517 2.00000
27 -5.8872 2.00000
28 -5.6465 2.00000
29 -2.8178 1.03003
30 -0.1512 -0.00000
31 0.3361 -0.00000
32 0.8605 -0.00000
33 1.0348 -0.00000
34 1.1680 -0.00000
35 1.2509 -0.00000
36 1.4589 -0.00000
37 1.4916 -0.00000
38 1.6664 -0.00000
39 1.7243 -0.00000
40 2.2098 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2056 2.00000
2 -24.4537 2.00000
3 -24.2978 2.00000
4 -24.1522 2.00000
5 -16.8143 2.00000
6 -16.1785 2.00000
7 -16.0181 2.00000
8 -15.9112 2.00000
9 -12.7190 2.00000
10 -11.4571 2.00000
11 -11.3327 2.00000
12 -11.1862 2.00000
13 -10.3949 2.00000
14 -10.2794 2.00000
15 -10.1756 2.00000
16 -10.1126 2.00000
17 -10.0072 2.00000
18 -9.8093 2.00000
19 -9.7154 2.00000
20 -9.6194 2.00000
21 -7.5813 2.00000
22 -7.3561 2.00000
23 -7.0381 2.00000
24 -6.5733 2.00000
25 -6.4422 2.00000
26 -6.1513 2.00000
27 -5.8892 2.00000
28 -5.6478 2.00000
29 -2.8101 0.96478
30 -0.0304 -0.00000
31 0.2253 -0.00000
32 0.7853 -0.00000
33 1.0166 -0.00000
34 1.2229 -0.00000
35 1.2605 -0.00000
36 1.4627 -0.00000
37 1.4948 -0.00000
38 1.6869 -0.00000
39 1.8416 -0.00000
40 2.0652 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2054 2.00000
2 -24.4539 2.00000
3 -24.2977 2.00000
4 -24.1523 2.00000
5 -16.8139 2.00000
6 -16.1786 2.00000
7 -16.0184 2.00000
8 -15.9115 2.00000
9 -12.7191 2.00000
10 -11.4569 2.00000
11 -11.3327 2.00000
12 -11.1852 2.00000
13 -10.3942 2.00000
14 -10.2795 2.00000
15 -10.1805 2.00000
16 -10.1118 2.00000
17 -10.0060 2.00000
18 -9.8109 2.00000
19 -9.7137 2.00000
20 -9.6175 2.00000
21 -7.5832 2.00000
22 -7.3546 2.00000
23 -7.0372 2.00000
24 -6.5745 2.00000
25 -6.4420 2.00000
26 -6.1518 2.00000
27 -5.8881 2.00000
28 -5.6459 2.00000
29 -2.8191 1.04123
30 0.1057 -0.00000
31 0.2590 -0.00000
32 0.5751 -0.00000
33 0.6847 -0.00000
34 1.1866 -0.00000
35 1.3344 -0.00000
36 1.6071 -0.00000
37 1.7161 -0.00000
38 1.7904 -0.00000
39 1.8685 -0.00000
40 2.0552 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2054 2.00000
2 -24.4539 2.00000
3 -24.2977 2.00000
4 -24.1522 2.00000
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7 -16.0181 2.00000
8 -15.9112 2.00000
9 -12.7192 2.00000
10 -11.4576 2.00000
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13 -10.3932 2.00000
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21 -7.5802 2.00000
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23 -7.0376 2.00000
24 -6.5732 2.00000
25 -6.4422 2.00000
26 -6.1519 2.00000
27 -5.8880 2.00000
28 -5.6471 2.00000
29 -2.8177 1.02902
30 0.1119 -0.00000
31 0.3243 -0.00000
32 0.5221 -0.00000
33 0.7375 -0.00000
34 1.0312 -0.00000
35 1.3491 -0.00000
36 1.4912 -0.00000
37 1.7150 -0.00000
38 1.7761 -0.00000
39 1.9288 -0.00000
40 2.1071 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2055 2.00000
2 -24.4537 2.00000
3 -24.2978 2.00000
4 -24.1522 2.00000
5 -16.8139 2.00000
6 -16.1783 2.00000
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21 -7.5843 2.00000
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24 -6.5730 2.00000
25 -6.4427 2.00000
26 -6.1510 2.00000
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28 -5.6475 2.00000
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33 0.7281 -0.00000
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35 1.4319 -0.00000
36 1.4617 -0.00000
37 1.7812 -0.00000
38 1.7933 -0.00000
39 1.9589 -0.00000
40 2.1432 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2053 2.00000
2 -24.4533 2.00000
3 -24.2973 2.00000
4 -24.1518 2.00000
5 -16.8135 2.00000
6 -16.1783 2.00000
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10 -11.4567 2.00000
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12 -11.1849 2.00000
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19 -9.7149 2.00000
20 -9.6162 2.00000
21 -7.5826 2.00000
22 -7.3535 2.00000
23 -7.0361 2.00000
24 -6.5721 2.00000
25 -6.4420 2.00000
26 -6.1510 2.00000
27 -5.8880 2.00000
28 -5.6459 2.00000
29 -2.8186 1.03730
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31 0.4498 -0.00000
32 0.4984 -0.00000
33 0.6924 -0.00000
34 0.8034 -0.00000
35 0.9416 -0.00000
36 1.2110 -0.00000
37 1.3507 -0.00000
38 2.0406 -0.00000
39 2.1391 -0.00000
40 2.2222 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.612 27.370 -0.006 -0.003 0.001 -0.011 -0.005 0.002
27.370 38.202 -0.008 -0.004 0.002 -0.015 -0.007 0.003
-0.006 -0.008 4.347 0.000 0.001 8.109 0.000 0.001
-0.003 -0.004 0.000 4.344 -0.000 0.000 8.105 -0.001
0.001 0.002 0.001 -0.000 4.347 0.001 -0.001 8.109
-0.011 -0.015 8.109 0.000 0.001 15.138 0.000 0.002
-0.005 -0.007 0.000 8.105 -0.001 0.000 15.130 -0.001
0.002 0.003 0.001 -0.001 8.109 0.002 -0.001 15.138
total augmentation occupancy for first ion, spin component: 1
12.696 -6.734 -0.036 -0.013 0.023 0.011 0.002 -0.015
-6.734 3.754 0.071 0.027 -0.024 -0.018 -0.005 0.013
-0.036 0.071 5.844 -0.117 0.263 -1.926 0.050 -0.124
-0.013 0.027 -0.117 5.562 0.226 0.050 -1.788 -0.086
0.023 -0.024 0.263 0.226 5.984 -0.123 -0.085 -1.967
0.011 -0.018 -1.926 0.050 -0.123 0.658 -0.019 0.050
0.002 -0.005 0.050 -1.788 -0.085 -0.019 0.600 0.032
-0.015 0.013 -0.124 -0.086 -1.967 0.050 0.032 0.672
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 788.93778 738.82479 265.53807 -335.17495 163.12508 -13.39705
Hartree 1471.84004 1435.08469 1112.65310 -225.39893 113.80969 -13.29600
E(xc) -233.42699 -233.34103 -233.89763 -0.21931 0.21492 0.06233
Local -2876.08404 -2786.92021 -2016.84638 546.61365 -269.99054 27.02959
n-local -116.28236 -116.97073 -120.86015 -3.53173 1.55829 0.39646
augment 21.74088 21.60710 23.52405 1.14843 -0.64094 -0.10116
Kinetic 927.15775 925.23561 953.90804 16.65037 -8.33115 -0.76510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8694024 -4.2322364 -3.7333810 0.0875284 -0.2546601 -0.0709257
in kB -6.1994688 -6.7807932 -5.9815383 0.1402360 -0.4080107 -0.1136356
external PRESSURE = -6.3206001 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+02 0.298E+02 0.823E+00 -.112E+02 -.274E+02 0.113E+00 0.357E+00 -.247E+01 -.823E+00 -.204E-02 -.156E-02 0.328E-02
-.170E+03 -.115E+03 0.915E+02 0.200E+03 0.113E+03 -.892E+02 -.306E+02 0.256E+01 -.221E+01 0.888E-03 0.503E-02 0.426E-02
-.793E+02 0.151E+03 -.204E+03 0.870E+02 -.184E+03 0.214E+03 -.773E+01 0.329E+02 -.990E+01 -.635E-02 -.384E-05 0.380E-03
0.510E+02 0.225E+03 0.836E+02 -.745E+02 -.247E+03 -.873E+02 0.235E+02 0.221E+02 0.372E+01 -.435E-02 0.510E-02 -.276E-02
0.192E+03 0.166E+03 0.268E+02 -.200E+03 -.198E+03 -.356E+02 0.799E+01 0.321E+02 0.874E+01 -.148E-02 -.394E-02 0.173E-03
0.376E+02 -.185E+03 0.117E+03 -.404E+02 0.191E+03 -.120E+03 0.272E+01 -.580E+01 0.316E+01 0.131E-02 0.142E-02 -.210E-02
-.567E+02 -.123E+03 -.174E+03 0.581E+02 0.128E+03 0.178E+03 -.143E+01 -.504E+01 -.409E+01 -.741E-03 -.568E-04 0.349E-02
-.186E+03 0.925E+02 0.732E+02 0.193E+03 -.937E+02 -.750E+02 -.713E+01 0.124E+01 0.182E+01 -.424E-02 0.100E-02 0.142E-02
0.191E+03 -.884E+02 -.363E+02 -.196E+03 0.926E+02 0.375E+02 0.529E+01 -.440E+01 -.986E+00 -.708E-02 -.102E-02 0.274E-02
-.235E+02 -.734E+02 -.798E+01 0.259E+02 0.782E+02 0.997E+01 -.234E+01 -.474E+01 -.205E+01 0.106E-03 0.125E-03 0.797E-04
0.626E+02 -.384E+02 0.121E+02 -.680E+02 0.386E+02 -.112E+02 0.549E+01 -.315E+00 -.938E+00 -.109E-02 0.585E-04 0.125E-03
-.503E+01 -.216E+02 0.775E+02 0.581E+01 0.215E+02 -.831E+02 -.729E+00 0.128E+00 0.559E+01 -.610E-04 0.121E-03 -.354E-03
0.346E+02 -.626E+02 -.265E+02 -.385E+02 0.665E+02 0.258E+02 0.386E+01 -.389E+01 0.723E+00 -.420E-03 0.146E-03 0.704E-03
-.672E+02 -.420E+02 -.151E+02 0.722E+02 0.443E+02 0.140E+02 -.497E+01 -.236E+01 0.115E+01 0.693E-05 0.202E-03 0.797E-03
-.563E+01 0.521E+01 -.775E+02 0.552E+01 -.687E+01 0.832E+02 0.143E+00 0.165E+01 -.551E+01 -.221E-03 0.353E-03 -.126E-03
-.500E+02 -.288E+02 0.510E+02 0.518E+02 0.330E+02 -.541E+02 -.188E+01 -.427E+01 0.314E+01 -.245E-03 0.678E-03 -.222E-03
-.270E+02 0.632E+02 0.424E+02 0.275E+02 -.679E+02 -.454E+02 -.464E+00 0.480E+01 0.303E+01 -.495E-03 -.328E-03 -.121E-03
-.611E+02 0.242E+02 -.416E+02 0.641E+02 -.246E+02 0.462E+02 -.306E+01 0.417E+00 -.469E+01 -.249E-04 0.133E-03 0.944E-03
0.161E+02 -.607E+02 -.438E+02 -.143E+02 0.649E+02 0.469E+02 -.183E+01 -.423E+01 -.308E+01 -.104E-02 -.205E-03 0.731E-03
0.659E+02 0.181E+02 -.365E+02 -.701E+02 -.205E+02 0.393E+02 0.425E+01 0.242E+01 -.282E+01 0.210E-03 0.478E-03 0.816E-04
0.505E+02 -.316E+02 0.524E+02 -.526E+02 0.337E+02 -.574E+02 0.202E+01 -.203E+01 0.492E+01 -.698E-03 -.307E-03 0.719E-03
0.248E+02 0.356E+02 0.373E+02 -.248E+02 -.356E+02 -.373E+02 0.630E-01 0.138E-01 -.118E-01 -.357E-03 0.101E-03 0.135E-03
-----------------------------------------------------------------------------------------------
0.649E+01 -.608E+02 0.111E+01 0.114E-12 0.568E-13 -.426E-13 -.644E+01 0.608E+02 -.113E+01 -.284E-01 0.751E-02 0.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24515 6.12820 4.97075 -0.041744 -0.090156 0.116579
5.82156 7.47989 4.24710 -0.021869 -0.044430 0.069905
5.88292 6.08621 6.48971 -0.078305 0.059824 -0.117242
5.78473 4.74045 4.22894 0.013110 0.133364 0.040234
3.61803 5.97732 4.92036 0.030125 0.142640 -0.023410
5.18494 8.59747 3.63960 -0.082802 0.083989 -0.084806
6.08442 7.25479 7.29201 -0.020349 -0.004070 -0.142457
7.17707 4.57036 3.90679 0.105397 0.000455 -0.030209
2.62973 6.97618 5.18568 0.078182 -0.221537 0.180736
5.64137 9.51471 4.04072 0.010157 0.033393 -0.062936
4.10085 8.63928 3.83816 0.107533 -0.057961 -0.007465
5.33003 8.56717 2.54885 0.046185 0.013812 -0.009032
5.30408 8.01930 7.13237 -0.002604 -0.038872 0.018337
7.05945 7.71449 7.06729 0.032582 -0.015489 0.017437
6.05784 6.94332 8.34097 0.025630 -0.010357 0.149985
7.54062 5.41361 3.29507 0.006804 -0.068642 0.057104
7.26533 3.64053 3.32467 -0.035375 0.043848 0.058188
7.77580 4.49198 4.83126 -0.087566 0.003382 -0.093057
3.01653 7.81265 5.79395 -0.016457 -0.046705 -0.005311
1.79973 6.50438 5.73641 0.049525 0.024811 -0.038654
2.24757 7.37361 4.23699 -0.101836 0.051952 -0.086446
4.81596 3.85174 3.04821 -0.016324 0.006749 -0.007481
-----------------------------------------------------------------------------------
total drift: 0.019371 -0.001278 -0.004456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8886757454 eV
energy without entropy= -115.8323296478 energy(sigma->0) = -115.86989371
d Force = 0.3382661E-02[ 0.228E-04, 0.674E-02] d Energy = 0.3413391E-02-0.307E-04
d Force = 0.2190025E+01[ 0.222E+01, 0.216E+01] d Ewald = 0.2190017E+01 0.876E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3035275E-02 (-0.7876433E-01)
number of electron 57.0000024 magnetization
augmentation part 3.0762144 magnetization
free energy = -0.115891710005E+03 energy without entropy= -0.115835364188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1288721E-02 (-0.1605013E-02)
number of electron 57.0000024 magnetization
augmentation part 3.0761377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
1.0212
free energy = -0.115892998726E+03 energy without entropy= -0.115836652975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1232978E-03 (-0.4832166E-04)
number of electron 57.0000024 magnetization
augmentation part 3.0758668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5620
0.9790 2.1449
free energy = -0.115892875428E+03 energy without entropy= -0.115836529584E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2762592E-04 (-0.3112611E-04)
number of electron 57.0000024 magnetization
augmentation part 3.0760392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.2626 0.9036 0.9036
free energy = -0.115892847802E+03 energy without entropy= -0.115836501813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.8380948E-06 (-0.6221896E-05)
number of electron 57.0000024 magnetization
augmentation part 3.0760392 magnetization
free energy = -0.115892848641E+03 energy without entropy= -0.115836502663E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6482 2 -79.8315 3 -79.6367 4 -80.2158 5 -79.7982
6 -58.9983 7 -58.8946 8 -58.8908 9 -59.1150 10 -41.1714
11 -41.3477 12 -41.1799 13 -41.2718 14 -41.1097 15 -41.1533
16 -41.1256 17 -41.1173 18 -41.1479 19 -41.4645 20 -41.2903
21 -41.3328 22 -39.1493
E-fermi : -2.8226 XC(G=0): -2.5497 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2054 2.00000
2 -24.4452 2.00000
3 -24.2994 2.00000
4 -24.1504 2.00000
5 -16.8172 2.00000
6 -16.1721 2.00000
7 -16.0262 2.00000
8 -15.9141 2.00000
9 -12.7149 2.00000
10 -11.4531 2.00000
11 -11.3363 2.00000
12 -11.1888 2.00000
13 -10.3924 2.00000
14 -10.2742 2.00000
15 -10.1692 2.00000
16 -10.1138 2.00000
17 -10.0037 2.00000
18 -9.8023 2.00000
19 -9.7092 2.00000
20 -9.6243 2.00000
21 -7.5733 2.00000
22 -7.3521 2.00000
23 -7.0362 2.00000
24 -6.5790 2.00000
25 -6.4354 2.00000
26 -6.1547 2.00000
27 -5.8734 2.00000
28 -5.6542 2.00000
29 -2.8169 0.95223
30 -0.2816 -0.00000
31 0.7087 -0.00000
32 0.8115 -0.00000
33 0.9478 -0.00000
34 1.0972 -0.00000
35 1.1889 -0.00000
36 1.3182 -0.00000
37 1.6685 -0.00000
38 1.8775 -0.00000
39 2.0629 -0.00000
40 2.1462 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2060 2.00000
2 -24.4455 2.00000
3 -24.2998 2.00000
4 -24.1507 2.00000
5 -16.8170 2.00000
6 -16.1722 2.00000
7 -16.0268 2.00000
8 -15.9148 2.00000
9 -12.7149 2.00000
10 -11.4532 2.00000
11 -11.3360 2.00000
12 -11.1887 2.00000
13 -10.3945 2.00000
14 -10.2749 2.00000
15 -10.1704 2.00000
16 -10.1140 2.00000
17 -10.0038 2.00000
18 -9.8039 2.00000
19 -9.7097 2.00000
20 -9.6251 2.00000
21 -7.5773 2.00000
22 -7.3496 2.00000
23 -7.0361 2.00000
24 -6.5794 2.00000
25 -6.4369 2.00000
26 -6.1556 2.00000
27 -5.8751 2.00000
28 -5.6550 2.00000
29 -2.8190 0.96992
30 0.0276 -0.00000
31 0.0966 -0.00000
32 0.7255 -0.00000
33 1.1770 -0.00000
34 1.2649 -0.00000
35 1.3723 -0.00000
36 1.4185 -0.00000
37 1.6589 -0.00000
38 1.6805 -0.00000
39 1.7266 -0.00000
40 2.0322 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2058 2.00000
2 -24.4455 2.00000
3 -24.2999 2.00000
4 -24.1508 2.00000
5 -16.8172 2.00000
6 -16.1726 2.00000
7 -16.0265 2.00000
8 -15.9142 2.00000
9 -12.7154 2.00000
10 -11.4541 2.00000
11 -11.3370 2.00000
12 -11.1893 2.00000
13 -10.3911 2.00000
14 -10.2745 2.00000
15 -10.1709 2.00000
16 -10.1142 2.00000
17 -10.0047 2.00000
18 -9.8045 2.00000
19 -9.7098 2.00000
20 -9.6221 2.00000
21 -7.5729 2.00000
22 -7.3539 2.00000
23 -7.0364 2.00000
24 -6.5801 2.00000
25 -6.4365 2.00000
26 -6.1564 2.00000
27 -5.8733 2.00000
28 -5.6548 2.00000
29 -2.8261 1.03010
30 -0.1505 -0.00000
31 0.3286 -0.00000
32 0.8652 -0.00000
33 1.0365 -0.00000
34 1.1655 -0.00000
35 1.2546 -0.00000
36 1.4560 -0.00000
37 1.4878 -0.00000
38 1.6603 -0.00000
39 1.7210 -0.00000
40 2.2141 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2060 2.00000
2 -24.4455 2.00000
3 -24.2998 2.00000
4 -24.1507 2.00000
5 -16.8173 2.00000
6 -16.1723 2.00000
7 -16.0266 2.00000
8 -15.9143 2.00000
9 -12.7150 2.00000
10 -11.4536 2.00000
11 -11.3365 2.00000
12 -11.1896 2.00000
13 -10.3934 2.00000
14 -10.2745 2.00000
15 -10.1668 2.00000
16 -10.1146 2.00000
17 -10.0052 2.00000
18 -9.8037 2.00000
19 -9.7118 2.00000
20 -9.6243 2.00000
21 -7.5742 2.00000
22 -7.3520 2.00000
23 -7.0364 2.00000
24 -6.5783 2.00000
25 -6.4369 2.00000
26 -6.1560 2.00000
27 -5.8751 2.00000
28 -5.6562 2.00000
29 -2.8184 0.96478
30 -0.0321 -0.00000
31 0.2231 -0.00000
32 0.7926 -0.00000
33 1.0169 -0.00000
34 1.2212 -0.00000
35 1.2541 -0.00000
36 1.4582 -0.00000
37 1.4912 -0.00000
38 1.6787 -0.00000
39 1.8443 -0.00000
40 2.0636 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2058 2.00000
2 -24.4457 2.00000
3 -24.2997 2.00000
4 -24.1508 2.00000
5 -16.8169 2.00000
6 -16.1723 2.00000
7 -16.0268 2.00000
8 -15.9147 2.00000
9 -12.7151 2.00000
10 -11.4536 2.00000
11 -11.3364 2.00000
12 -11.1886 2.00000
13 -10.3929 2.00000
14 -10.2747 2.00000
15 -10.1715 2.00000
16 -10.1139 2.00000
17 -10.0040 2.00000
18 -9.8055 2.00000
19 -9.7099 2.00000
20 -9.6221 2.00000
21 -7.5760 2.00000
22 -7.3506 2.00000
23 -7.0355 2.00000
24 -6.5795 2.00000
25 -6.4368 2.00000
26 -6.1563 2.00000
27 -5.8742 2.00000
28 -5.6542 2.00000
29 -2.8275 1.04123
30 0.1049 -0.00000
31 0.2611 -0.00000
32 0.5693 -0.00000
33 0.6827 -0.00000
34 1.1871 -0.00000
35 1.3313 -0.00000
36 1.6097 -0.00000
37 1.7144 -0.00000
38 1.7889 -0.00000
39 1.8669 -0.00000
40 2.0526 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2058 2.00000
2 -24.4457 2.00000
3 -24.2998 2.00000
4 -24.1507 2.00000
5 -16.8171 2.00000
6 -16.1725 2.00000
7 -16.0266 2.00000
8 -15.9143 2.00000
9 -12.7152 2.00000
10 -11.4542 2.00000
11 -11.3369 2.00000
12 -11.1894 2.00000
13 -10.3917 2.00000
14 -10.2743 2.00000
15 -10.1679 2.00000
16 -10.1144 2.00000
17 -10.0055 2.00000
18 -9.8058 2.00000
19 -9.7117 2.00000
20 -9.6213 2.00000
21 -7.5730 2.00000
22 -7.3531 2.00000
23 -7.0358 2.00000
24 -6.5782 2.00000
25 -6.4369 2.00000
26 -6.1565 2.00000
27 -5.8740 2.00000
28 -5.6555 2.00000
29 -2.8260 1.02910
30 0.1128 -0.00000
31 0.3243 -0.00000
32 0.5172 -0.00000
33 0.7316 -0.00000
34 1.0343 -0.00000
35 1.3520 -0.00000
36 1.4894 -0.00000
37 1.7158 -0.00000
38 1.7767 -0.00000
39 1.9260 -0.00000
40 2.1000 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2059 2.00000
2 -24.4456 2.00000
3 -24.2998 2.00000
4 -24.1507 2.00000
5 -16.8169 2.00000
6 -16.1721 2.00000
7 -16.0269 2.00000
8 -15.9148 2.00000
9 -12.7147 2.00000
10 -11.4532 2.00000
11 -11.3360 2.00000
12 -11.1887 2.00000
13 -10.3952 2.00000
14 -10.2747 2.00000
15 -10.1673 2.00000
16 -10.1140 2.00000
17 -10.0045 2.00000
18 -9.8049 2.00000
19 -9.7118 2.00000
20 -9.6243 2.00000
21 -7.5771 2.00000
22 -7.3487 2.00000
23 -7.0356 2.00000
24 -6.5780 2.00000
25 -6.4375 2.00000
26 -6.1555 2.00000
27 -5.8757 2.00000
28 -5.6558 2.00000
29 -2.8197 0.97533
30 0.2596 -0.00000
31 0.3096 -0.00000
32 0.4560 -0.00000
33 0.7232 -0.00000
34 0.8602 -0.00000
35 1.4269 -0.00000
36 1.4624 -0.00000
37 1.7757 -0.00000
38 1.7897 -0.00000
39 1.9546 -0.00000
40 2.1498 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2057 2.00000
2 -24.4452 2.00000
3 -24.2993 2.00000
4 -24.1503 2.00000
5 -16.8165 2.00000
6 -16.1721 2.00000
7 -16.0268 2.00000
8 -15.9146 2.00000
9 -12.7146 2.00000
10 -11.4533 2.00000
11 -11.3360 2.00000
12 -11.1883 2.00000
13 -10.3931 2.00000
14 -10.2741 2.00000
15 -10.1682 2.00000
16 -10.1135 2.00000
17 -10.0046 2.00000
18 -9.8063 2.00000
19 -9.7113 2.00000
20 -9.6207 2.00000
21 -7.5755 2.00000
22 -7.3495 2.00000
23 -7.0344 2.00000
24 -6.5771 2.00000
25 -6.4368 2.00000
26 -6.1556 2.00000
27 -5.8740 2.00000
28 -5.6542 2.00000
29 -2.8270 1.03731
30 0.3675 -0.00000
31 0.4529 -0.00000
32 0.4992 -0.00000
33 0.6897 -0.00000
34 0.7993 -0.00000
35 0.9394 -0.00000
36 1.2069 -0.00000
37 1.3357 -0.00000
38 2.0418 -0.00000
39 2.1429 -0.00000
40 2.2267 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.611 27.368 -0.006 -0.002 0.001 -0.011 -0.004 0.002
27.368 38.199 -0.008 -0.003 0.001 -0.016 -0.006 0.002
-0.006 -0.008 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.000
0.001 0.001 0.001 -0.000 4.347 0.001 -0.000 8.109
-0.011 -0.016 8.109 0.000 0.001 15.138 0.001 0.002
-0.004 -0.006 0.000 8.105 -0.000 0.001 15.130 -0.001
0.002 0.002 0.001 -0.000 8.109 0.002 -0.001 15.138
total augmentation occupancy for first ion, spin component: 1
12.779 -6.784 -0.063 0.022 0.017 0.021 -0.012 -0.013
-6.784 3.782 0.088 0.006 -0.021 -0.025 0.003 0.012
-0.063 0.088 5.843 -0.095 0.260 -1.926 0.041 -0.123
0.022 0.006 -0.095 5.611 0.247 0.041 -1.807 -0.094
0.017 -0.021 0.260 0.247 6.039 -0.122 -0.094 -1.988
0.021 -0.025 -1.926 0.041 -0.122 0.658 -0.016 0.049
-0.012 0.003 0.041 -1.807 -0.094 -0.016 0.607 0.036
-0.013 0.012 -0.123 -0.094 -1.988 0.049 0.036 0.680
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 791.16414 735.49154 267.72547 -333.70992 165.12068 -13.73784
Hartree 1472.75937 1433.69141 1114.31738 -224.30752 114.76018 -13.54413
E(xc) -233.44865 -233.36140 -233.91861 -0.21913 0.21617 0.06004
Local -2878.93951 -2782.48118 -2020.71815 544.09304 -272.80894 27.54002
n-local -116.22571 -117.06653 -120.79419 -3.52995 1.61329 0.43145
augment 21.73685 21.63981 23.52543 1.14756 -0.64931 -0.10148
Kinetic 927.11797 925.52682 953.89964 16.60828 -8.52485 -0.73022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5880098 -4.3119969 -3.7155046 0.0823660 -0.2727837 -0.0821459
in kB -5.7486280 -6.9085836 -5.9528972 0.1319650 -0.4370479 -0.1316122
external PRESSURE = -6.2033696 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+02 0.297E+02 0.914E+00 -.115E+02 -.273E+02 0.507E-01 0.370E+00 -.240E+01 -.961E+00 -.617E-02 -.376E-02 0.379E-02
-.170E+03 -.116E+03 0.909E+02 0.200E+03 0.114E+03 -.884E+02 -.306E+02 0.254E+01 -.243E+01 0.551E-02 -.409E-02 0.151E-01
-.793E+02 0.150E+03 -.205E+03 0.870E+02 -.183E+03 0.215E+03 -.777E+01 0.328E+02 -.992E+01 -.135E-01 -.336E-02 -.127E-01
0.508E+02 0.225E+03 0.846E+02 -.743E+02 -.246E+03 -.885E+02 0.235E+02 0.219E+02 0.392E+01 -.362E-02 0.115E-01 0.457E-02
0.192E+03 0.165E+03 0.280E+02 -.200E+03 -.197E+03 -.370E+02 0.786E+01 0.320E+02 0.906E+01 0.198E-02 -.746E-02 0.495E-02
0.373E+02 -.184E+03 0.117E+03 -.401E+02 0.190E+03 -.120E+03 0.271E+01 -.577E+01 0.319E+01 0.276E-02 0.268E-03 -.147E-02
-.568E+02 -.123E+03 -.175E+03 0.582E+02 0.128E+03 0.179E+03 -.144E+01 -.507E+01 -.406E+01 -.495E-03 0.428E-02 0.455E-02
-.186E+03 0.931E+02 0.732E+02 0.193E+03 -.944E+02 -.750E+02 -.713E+01 0.127E+01 0.182E+01 0.230E-02 -.758E-03 0.245E-02
0.192E+03 -.880E+02 -.368E+02 -.197E+03 0.923E+02 0.379E+02 0.536E+01 -.430E+01 -.109E+01 -.160E-02 -.129E-01 0.837E-02
-.235E+02 -.733E+02 -.788E+01 0.258E+02 0.781E+02 0.985E+01 -.233E+01 -.474E+01 -.204E+01 0.440E-03 0.102E-02 0.476E-03
0.627E+02 -.384E+02 0.122E+02 -.681E+02 0.386E+02 -.113E+02 0.551E+01 -.323E+00 -.930E+00 -.132E-02 0.189E-03 0.343E-03
-.524E+01 -.214E+02 0.775E+02 0.604E+01 0.213E+02 -.831E+02 -.748E+00 0.148E+00 0.559E+01 -.473E-04 0.407E-03 -.101E-02
0.346E+02 -.627E+02 -.267E+02 -.385E+02 0.666E+02 0.260E+02 0.386E+01 -.392E+01 0.699E+00 -.922E-03 0.397E-03 0.699E-03
-.672E+02 -.419E+02 -.152E+02 0.722E+02 0.443E+02 0.141E+02 -.498E+01 -.237E+01 0.114E+01 0.896E-03 0.502E-03 0.826E-03
-.568E+01 0.543E+01 -.773E+02 0.557E+01 -.708E+01 0.828E+02 0.139E+00 0.166E+01 -.547E+01 -.195E-03 0.123E-03 0.104E-02
-.502E+02 -.288E+02 0.509E+02 0.521E+02 0.330E+02 -.540E+02 -.190E+01 -.428E+01 0.313E+01 0.106E-03 -.493E-03 0.304E-03
-.270E+02 0.632E+02 0.424E+02 0.274E+02 -.680E+02 -.453E+02 -.459E+00 0.480E+01 0.302E+01 0.319E-03 -.108E-03 0.189E-03
-.611E+02 0.243E+02 -.417E+02 0.641E+02 -.247E+02 0.463E+02 -.306E+01 0.412E+00 -.470E+01 0.214E-03 -.189E-03 0.758E-03
0.162E+02 -.608E+02 -.437E+02 -.144E+02 0.649E+02 0.467E+02 -.182E+01 -.423E+01 -.306E+01 -.564E-03 -.112E-02 0.190E-02
0.659E+02 0.184E+02 -.367E+02 -.703E+02 -.209E+02 0.396E+02 0.429E+01 0.246E+01 -.285E+01 0.624E-03 -.718E-03 0.790E-03
0.504E+02 -.317E+02 0.521E+02 -.525E+02 0.338E+02 -.570E+02 0.201E+01 -.203E+01 0.487E+01 -.803E-03 -.123E-02 0.508E-03
0.247E+02 0.356E+02 0.372E+02 -.248E+02 -.356E+02 -.372E+02 0.618E-01 0.122E-01 -.129E-01 -.728E-03 -.493E-03 -.313E-04
-----------------------------------------------------------------------------------------------
0.653E+01 -.605E+02 0.105E+01 -.213E-13 0.135E-12 0.000E+00 -.650E+01 0.605E+02 -.109E+01 -.148E-01 -.180E-01 0.364E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24316 6.12862 4.97199 0.015233 -0.010370 0.007242
5.82297 7.48147 4.25015 -0.059726 -0.006328 0.052414
5.88048 6.08923 6.48664 -0.035366 0.089361 0.014429
5.78420 4.74558 4.22624 0.010678 0.083811 0.026040
3.61906 5.97816 4.91761 -0.039078 0.107765 -0.020463
5.18774 8.59888 3.63678 -0.022692 0.056264 -0.056244
6.08461 7.25651 7.29210 -0.018433 -0.076787 -0.052941
7.17571 4.57035 3.90612 0.098881 0.002442 -0.023999
2.62745 6.97019 5.18898 0.134338 -0.069963 0.052382
5.64444 9.51724 4.03715 0.001011 0.011604 -0.074056
4.10414 8.64218 3.83293 0.078325 -0.061417 -0.002841
5.33625 8.56484 2.54650 0.043205 0.015214 -0.004525
5.30635 8.02275 7.13763 -0.030640 -0.031083 0.000798
7.05941 7.71628 7.06908 0.046913 -0.023496 0.005429
6.05853 6.94062 8.34255 0.030125 0.013181 0.066685
7.54315 5.41229 3.29612 0.009087 -0.054778 0.035607
7.26294 3.63960 3.32509 -0.038223 0.048460 0.060491
7.77231 4.49271 4.83123 -0.073499 -0.008615 -0.074118
3.01274 7.80937 5.79631 -0.022237 -0.073706 -0.009523
1.80218 6.49727 5.73838 -0.031456 -0.030619 0.015709
2.24260 7.37193 4.23983 -0.080966 0.011062 -0.012875
4.81329 3.85159 3.04646 -0.015480 0.007998 -0.005640
-----------------------------------------------------------------------------------
total drift: 0.017578 0.000165 -0.001614
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8928486405 eV
energy without entropy= -115.8365026631 energy(sigma->0) = -115.87406665
d Force = 0.4166861E-02[ 0.286E-02, 0.547E-02] d Energy = 0.4172895E-02-0.603E-05
d Force =-0.1080489E+01[-0.107E+01,-0.109E+01] d Ewald =-0.1080499E+01 0.943E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004173 1 .order -0.004167 -0.005473 -0.002861
(g-gl).g = 0.162E-01 g.g = 0.167E-01 gl.gl = 0.227E-01
g(Force) = 0.167E-01 g(Stress)= 0.000E+00 ortho = 0.502E-04
gamma = 0.71440
trial = 0.32764
opt step = 0.68656 (harmonic = 0.68656) maximal distance =0.01304734
next E = -115.894410 (d E = -0.00573)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1518110E-03 (-0.9447092E-01)
number of electron 57.0000018 magnetization
augmentation part 3.0776948 magnetization
free energy = -0.115892999613E+03 energy without entropy= -0.115836653972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1562515E-02 (-0.1932672E-02)
number of electron 57.0000018 magnetization
augmentation part 3.0776538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
1.0257
free energy = -0.115894562129E+03 energy without entropy= -0.115838216555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1502965E-03 (-0.5578320E-04)
number of electron 57.0000018 magnetization
augmentation part 3.0773594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
0.9740 2.1882
free energy = -0.115894411832E+03 energy without entropy= -0.115838066149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3269560E-04 (-0.3900040E-04)
number of electron 57.0000018 magnetization
augmentation part 3.0775249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.2622 0.8980 0.8980
free energy = -0.115894379137E+03 energy without entropy= -0.115838033292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7163062E-06 (-0.7870420E-05)
number of electron 57.0000018 magnetization
augmentation part 3.0775249 magnetization
free energy = -0.115894379853E+03 energy without entropy= -0.115838034022E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6289 2 -79.8013 3 -79.6473 4 -80.2071 5 -79.8090
6 -58.9896 7 -58.9037 8 -58.8851 9 -59.1173 10 -41.1581
11 -41.3495 12 -41.1732 13 -41.2846 14 -41.1209 15 -41.1312
16 -41.1235 17 -41.1138 18 -41.1479 19 -41.4516 20 -41.3296
21 -41.3010 22 -39.1509
E-fermi : -2.8318 XC(G=0): -2.5516 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2066 2.00000
2 -24.4403 2.00000
3 -24.2996 2.00000
4 -24.1441 2.00000
5 -16.8204 2.00000
6 -16.1646 2.00000
7 -16.0348 2.00000
8 -15.9173 2.00000
9 -12.7104 2.00000
10 -11.4498 2.00000
11 -11.3392 2.00000
12 -11.1920 2.00000
13 -10.3913 2.00000
14 -10.2686 2.00000
15 -10.1584 2.00000
16 -10.1158 2.00000
17 -10.0011 2.00000
18 -9.7963 2.00000
19 -9.7039 2.00000
20 -9.6270 2.00000
21 -7.5654 2.00000
22 -7.3477 2.00000
23 -7.0340 2.00000
24 -6.5841 2.00000
25 -6.4295 2.00000
26 -6.1593 2.00000
27 -5.8576 2.00000
28 -5.6625 2.00000
29 -2.8262 0.95224
30 -0.2817 -0.00000
31 0.7149 -0.00000
32 0.8130 -0.00000
33 0.9475 -0.00000
34 1.0982 -0.00000
35 1.1853 -0.00000
36 1.3141 -0.00000
37 1.6718 -0.00000
38 1.8749 -0.00000
39 2.0650 -0.00000
40 2.1487 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2072 2.00000
2 -24.4406 2.00000
3 -24.3001 2.00000
4 -24.1444 2.00000
5 -16.8202 2.00000
6 -16.1647 2.00000
7 -16.0353 2.00000
8 -15.9181 2.00000
9 -12.7103 2.00000
10 -11.4500 2.00000
11 -11.3388 2.00000
12 -11.1918 2.00000
13 -10.3935 2.00000
14 -10.2692 2.00000
15 -10.1595 2.00000
16 -10.1161 2.00000
17 -10.0012 2.00000
18 -9.7978 2.00000
19 -9.7044 2.00000
20 -9.6277 2.00000
21 -7.5694 2.00000
22 -7.3453 2.00000
23 -7.0338 2.00000
24 -6.5846 2.00000
25 -6.4310 2.00000
26 -6.1601 2.00000
27 -5.8593 2.00000
28 -5.6633 2.00000
29 -2.8282 0.96982
30 0.0272 -0.00000
31 0.0969 -0.00000
32 0.7317 -0.00000
33 1.1768 -0.00000
34 1.2654 -0.00000
35 1.3698 -0.00000
36 1.4237 -0.00000
37 1.6561 -0.00000
38 1.6758 -0.00000
39 1.7218 -0.00000
40 2.0369 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2070 2.00000
2 -24.4407 2.00000
3 -24.3001 2.00000
4 -24.1445 2.00000
5 -16.8205 2.00000
6 -16.1650 2.00000
7 -16.0351 2.00000
8 -15.9175 2.00000
9 -12.7109 2.00000
10 -11.4509 2.00000
11 -11.3398 2.00000
12 -11.1925 2.00000
13 -10.3900 2.00000
14 -10.2691 2.00000
15 -10.1600 2.00000
16 -10.1163 2.00000
17 -10.0021 2.00000
18 -9.7984 2.00000
19 -9.7046 2.00000
20 -9.6246 2.00000
21 -7.5650 2.00000
22 -7.3495 2.00000
23 -7.0342 2.00000
24 -6.5853 2.00000
25 -6.4306 2.00000
26 -6.1609 2.00000
27 -5.8575 2.00000
28 -5.6631 2.00000
29 -2.8354 1.03016
30 -0.1488 -0.00000
31 0.3248 -0.00000
32 0.8703 -0.00000
33 1.0398 -0.00000
34 1.1633 -0.00000
35 1.2606 -0.00000
36 1.4554 -0.00000
37 1.4854 -0.00000
38 1.6573 -0.00000
39 1.7197 -0.00000
40 2.2212 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2071 2.00000
2 -24.4407 2.00000
3 -24.3001 2.00000
4 -24.1444 2.00000
5 -16.8205 2.00000
6 -16.1647 2.00000
7 -16.0352 2.00000
8 -15.9176 2.00000
9 -12.7105 2.00000
10 -11.4503 2.00000
11 -11.3394 2.00000
12 -11.1928 2.00000
13 -10.3924 2.00000
14 -10.2689 2.00000
15 -10.1559 2.00000
16 -10.1166 2.00000
17 -10.0026 2.00000
18 -9.7975 2.00000
19 -9.7067 2.00000
20 -9.6269 2.00000
21 -7.5662 2.00000
22 -7.3476 2.00000
23 -7.0342 2.00000
24 -6.5835 2.00000
25 -6.4310 2.00000
26 -6.1605 2.00000
27 -5.8592 2.00000
28 -5.6646 2.00000
29 -2.8276 0.96479
30 -0.0327 -0.00000
31 0.2237 -0.00000
32 0.8008 -0.00000
33 1.0180 -0.00000
34 1.2206 -0.00000
35 1.2497 -0.00000
36 1.4572 -0.00000
37 1.4887 -0.00000
38 1.6747 -0.00000
39 1.8491 -0.00000
40 2.0630 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2069 2.00000
2 -24.4409 2.00000
3 -24.3000 2.00000
4 -24.1445 2.00000
5 -16.8201 2.00000
6 -16.1648 2.00000
7 -16.0354 2.00000
8 -15.9180 2.00000
9 -12.7105 2.00000
10 -11.4505 2.00000
11 -11.3391 2.00000
12 -11.1918 2.00000
13 -10.3918 2.00000
14 -10.2693 2.00000
15 -10.1605 2.00000
16 -10.1160 2.00000
17 -10.0015 2.00000
18 -9.7994 2.00000
19 -9.7048 2.00000
20 -9.6245 2.00000
21 -7.5681 2.00000
22 -7.3462 2.00000
23 -7.0332 2.00000
24 -6.5847 2.00000
25 -6.4309 2.00000
26 -6.1608 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2070 2.00000
2 -24.4408 2.00000
3 -24.3000 2.00000
4 -24.1443 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4407 2.00000
3 -24.3000 2.00000
4 -24.1444 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4403 2.00000
3 -24.2996 2.00000
4 -24.1440 2.00000
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40 2.2324 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.006 -0.002 0.001 -0.012 -0.004 0.001
27.367 38.197 -0.009 -0.003 0.001 -0.016 -0.006 0.002
-0.006 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.345 -0.000 0.000 8.105 -0.000
0.001 0.001 0.001 -0.000 4.347 0.001 -0.000 8.109
-0.012 -0.016 8.109 0.000 0.001 15.138 0.001 0.002
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0.001 0.002 0.001 -0.000 8.109 0.002 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.879 -6.844 -0.090 0.060 0.009 0.031 -0.026 -0.010
-6.844 3.817 0.105 -0.017 -0.015 -0.031 0.012 0.010
-0.090 0.105 5.844 -0.070 0.257 -1.926 0.032 -0.121
0.060 -0.017 -0.070 5.668 0.270 0.031 -1.829 -0.103
0.009 -0.015 0.257 0.270 6.101 -0.121 -0.103 -2.012
0.031 -0.031 -1.926 0.031 -0.121 0.658 -0.012 0.049
-0.026 0.012 0.032 -1.829 -0.103 -0.012 0.616 0.039
-0.010 0.010 -0.121 -0.103 -2.012 0.049 0.039 0.689
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 793.57541 731.81442 270.14523 -332.06820 167.29817 -14.11982
Hartree 1473.75962 1432.15061 1116.13141 -223.09568 115.79368 -13.82809
E(xc) -233.47238 -233.38358 -233.94154 -0.21891 0.21737 0.05742
Local -2882.04129 -2777.58145 -2024.96404 541.28361 -275.87720 28.12214
n-local -116.15962 -117.16650 -120.71667 -3.52876 1.67357 0.47253
augment 21.73193 21.67545 23.52656 1.14654 -0.65823 -0.10169
Kinetic 927.06803 925.84166 953.88578 16.56174 -8.73505 -0.69118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2907691 -4.4018615 -3.6857374 0.0803433 -0.2876795 -0.0886992
in kB -5.2723956 -7.0525628 -5.9052049 0.1287242 -0.4609135 -0.1421119
external PRESSURE = -6.0767211 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 0.296E+02 0.101E+01 -.118E+02 -.271E+02 -.174E-01 0.383E+00 -.233E+01 -.112E+01 -.671E-02 -.540E-02 0.465E-02
-.169E+03 -.117E+03 0.902E+02 0.200E+03 0.115E+03 -.875E+02 -.305E+02 0.252E+01 -.266E+01 0.615E-02 -.584E-02 0.174E-01
-.792E+02 0.150E+03 -.206E+03 0.871E+02 -.182E+03 0.216E+03 -.781E+01 0.326E+02 -.994E+01 -.148E-01 -.587E-02 -.134E-01
0.505E+02 0.224E+03 0.857E+02 -.740E+02 -.246E+03 -.898E+02 0.235E+02 0.216E+02 0.414E+01 -.335E-02 0.113E-01 0.559E-02
0.192E+03 0.165E+03 0.292E+02 -.200E+03 -.197E+03 -.386E+02 0.773E+01 0.319E+02 0.941E+01 0.232E-02 -.104E-01 0.680E-02
0.370E+02 -.184E+03 0.117E+03 -.397E+02 0.190E+03 -.120E+03 0.270E+01 -.574E+01 0.322E+01 0.320E-02 0.239E-03 -.129E-02
-.570E+02 -.122E+03 -.175E+03 0.584E+02 0.127E+03 0.179E+03 -.145E+01 -.511E+01 -.403E+01 -.294E-03 0.416E-02 0.560E-02
-.186E+03 0.938E+02 0.732E+02 0.193E+03 -.951E+02 -.750E+02 -.713E+01 0.131E+01 0.182E+01 0.262E-02 -.161E-02 0.312E-02
0.192E+03 -.876E+02 -.372E+02 -.197E+03 0.919E+02 0.383E+02 0.543E+01 -.420E+01 -.120E+01 -.157E-02 -.154E-01 0.982E-02
-.235E+02 -.732E+02 -.777E+01 0.258E+02 0.780E+02 0.971E+01 -.233E+01 -.473E+01 -.203E+01 0.537E-03 0.136E-02 0.623E-03
0.628E+02 -.383E+02 0.123E+02 -.683E+02 0.386E+02 -.114E+02 0.552E+01 -.332E+00 -.921E+00 -.147E-02 0.278E-03 0.439E-03
-.548E+01 -.212E+02 0.774E+02 0.628E+01 0.211E+02 -.830E+02 -.768E+00 0.171E+00 0.558E+01 -.477E-05 0.490E-03 -.126E-02
0.345E+02 -.628E+02 -.268E+02 -.385E+02 0.667E+02 0.261E+02 0.386E+01 -.395E+01 0.671E+00 -.104E-02 0.466E-03 0.909E-03
-.672E+02 -.419E+02 -.153E+02 0.723E+02 0.443E+02 0.141E+02 -.499E+01 -.238E+01 0.113E+01 0.114E-02 0.491E-03 0.104E-02
-.573E+01 0.568E+01 -.771E+02 0.563E+01 -.730E+01 0.825E+02 0.136E+00 0.166E+01 -.542E+01 -.164E-03 -.921E-04 0.124E-02
-.504E+02 -.287E+02 0.508E+02 0.523E+02 0.330E+02 -.539E+02 -.193E+01 -.428E+01 0.313E+01 0.134E-03 -.877E-03 0.398E-03
-.269E+02 0.633E+02 0.423E+02 0.273E+02 -.681E+02 -.452E+02 -.454E+00 0.480E+01 0.301E+01 0.395E-03 -.123E-03 0.269E-03
-.611E+02 0.243E+02 -.418E+02 0.641E+02 -.247E+02 0.465E+02 -.305E+01 0.406E+00 -.471E+01 0.222E-03 -.385E-03 0.928E-03
0.163E+02 -.608E+02 -.436E+02 -.145E+02 0.649E+02 0.466E+02 -.180E+01 -.423E+01 -.304E+01 -.625E-03 -.131E-02 0.230E-02
0.660E+02 0.188E+02 -.369E+02 -.705E+02 -.213E+02 0.398E+02 0.433E+01 0.250E+01 -.288E+01 0.604E-03 -.110E-02 0.107E-02
0.504E+02 -.318E+02 0.519E+02 -.525E+02 0.338E+02 -.566E+02 0.200E+01 -.204E+01 0.482E+01 -.934E-03 -.151E-02 0.632E-03
0.247E+02 0.356E+02 0.371E+02 -.247E+02 -.356E+02 -.371E+02 0.604E-01 0.105E-01 -.141E-01 -.759E-03 -.638E-03 0.934E-06
-----------------------------------------------------------------------------------------------
0.659E+01 -.601E+02 0.100E+01 -.213E-13 0.284E-13 -.497E-13 -.656E+01 0.602E+02 -.105E+01 -.144E-01 -.317E-01 0.469E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24098 6.12908 4.97335 0.081072 0.076461 -0.115827
5.82450 7.48321 4.25349 -0.102691 0.035067 0.032231
5.87781 6.09254 6.48328 0.012928 0.116251 0.163171
5.78361 4.75120 4.22329 0.006638 0.028840 0.010279
3.62019 5.97907 4.91460 -0.117110 0.073727 -0.016601
5.19080 8.60042 3.63368 0.043878 0.026592 -0.024462
6.08481 7.25840 7.29218 -0.017685 -0.155017 0.043198
7.17422 4.57033 3.90540 0.092056 0.005855 -0.016742
2.62496 6.96362 5.19259 0.198171 0.097149 -0.090747
5.64780 9.52001 4.03325 -0.008721 -0.012025 -0.086033
4.10774 8.64537 3.82720 0.046400 -0.065307 0.002207
5.34308 8.56228 2.54392 0.039657 0.016959 0.001100
5.30884 8.02653 7.14339 -0.061183 -0.022640 -0.018163
7.05938 7.71825 7.07103 0.062908 -0.032021 -0.007873
6.05930 6.93765 8.34428 0.034711 0.039156 -0.022724
7.54591 5.41084 3.29728 0.011518 -0.040521 0.012727
7.26033 3.63858 3.32556 -0.041277 0.054128 0.063259
7.76849 4.49351 4.83120 -0.058578 -0.021563 -0.054009
3.00858 7.80578 5.79889 -0.027969 -0.103586 -0.013936
1.80487 6.48947 5.74054 -0.121577 -0.093205 0.076749
2.23716 7.37008 4.24294 -0.058521 -0.033697 0.065794
4.81035 3.85142 3.04453 -0.014625 0.009395 -0.003599
-----------------------------------------------------------------------------------
total drift: 0.017931 0.000291 0.001965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8943798530 eV
energy without entropy= -115.8380340224 energy(sigma->0) = -115.87559791
d Force = 0.1535322E-02[-0.635E-04, 0.313E-02] d Energy = 0.1531212E-02 0.411E-05
d Force =-0.1153932E+01[-0.114E+01,-0.117E+01] d Ewald =-0.1153943E+01 0.110E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2079514E-02 (-0.9936336E-01)
number of electron 57.0000034 magnetization
augmentation part 3.0805382 magnetization
free energy = -0.115896458650E+03 energy without entropy= -0.115840112535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1910006E-02 (-0.2332713E-02)
number of electron 57.0000034 magnetization
augmentation part 3.0806684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
0.9930
free energy = -0.115898368657E+03 energy without entropy= -0.115842022674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1341542E-03 (-0.4824772E-04)
number of electron 57.0000034 magnetization
augmentation part 3.0804552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
0.9881 2.2655
free energy = -0.115898234502E+03 energy without entropy= -0.115841888290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2148488E-04 (-0.5136235E-04)
number of electron 57.0000034 magnetization
augmentation part 3.0807417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
2.3013 0.8334 0.8334
free energy = -0.115898213018E+03 energy without entropy= -0.115841866550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2003593E-05 (-0.9754051E-05)
number of electron 57.0000034 magnetization
augmentation part 3.0807417 magnetization
free energy = -0.115898211014E+03 energy without entropy= -0.115841864577E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6269 2 -79.7947 3 -79.6569 4 -80.2079 5 -79.8158
6 -58.9866 7 -58.9004 8 -58.8815 9 -59.1059 10 -41.1636
11 -41.3533 12 -41.1766 13 -41.2576 14 -41.0922 15 -41.1168
16 -41.1460 17 -41.1328 18 -41.1742 19 -41.4584 20 -41.2781
21 -41.2719 22 -39.1594
E-fermi : -2.8484 XC(G=0): -2.5436 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.4484 2.00000
3 -24.3203 2.00000
4 -24.1597 2.00000
5 -16.8228 2.00000
6 -16.1684 2.00000
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8 -15.9246 2.00000
9 -12.7169 2.00000
10 -11.4596 2.00000
11 -11.3480 2.00000
12 -11.2037 2.00000
13 -10.3886 2.00000
14 -10.2750 2.00000
15 -10.1612 2.00000
16 -10.1183 2.00000
17 -10.0049 2.00000
18 -9.7948 2.00000
19 -9.7103 2.00000
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35 1.1945 -0.00000
36 1.3148 -0.00000
37 1.6828 -0.00000
38 1.8888 -0.00000
39 2.0706 -0.00000
40 2.1560 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4487 2.00000
3 -24.3207 2.00000
4 -24.1601 2.00000
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24 -6.5754 2.00000
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26 -6.1511 2.00000
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29 -2.8448 0.96981
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31 0.1087 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2188 2.00000
2 -24.4488 2.00000
3 -24.3207 2.00000
4 -24.1602 2.00000
5 -16.8229 2.00000
6 -16.1688 2.00000
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9 -12.7174 2.00000
10 -11.4608 2.00000
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12 -11.2042 2.00000
13 -10.3872 2.00000
14 -10.2758 2.00000
15 -10.1626 2.00000
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17 -10.0059 2.00000
18 -9.7969 2.00000
19 -9.7110 2.00000
20 -9.6263 2.00000
21 -7.5599 2.00000
22 -7.3497 2.00000
23 -7.0256 2.00000
24 -6.5761 2.00000
25 -6.4336 2.00000
26 -6.1519 2.00000
27 -5.8532 2.00000
28 -5.6579 2.00000
29 -2.8520 1.02997
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34 1.1705 -0.00000
35 1.2650 -0.00000
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38 1.6591 -0.00000
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40 2.2254 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4488 2.00000
3 -24.3207 2.00000
4 -24.1601 2.00000
5 -16.8229 2.00000
6 -16.1685 2.00000
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9 -12.7170 2.00000
10 -11.4601 2.00000
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12 -11.2045 2.00000
13 -10.3896 2.00000
14 -10.2755 2.00000
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17 -10.0063 2.00000
18 -9.7961 2.00000
19 -9.7132 2.00000
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21 -7.5611 2.00000
22 -7.3478 2.00000
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24 -6.5742 2.00000
25 -6.4340 2.00000
26 -6.1516 2.00000
27 -5.8550 2.00000
28 -5.6593 2.00000
29 -2.8443 0.96505
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34 1.2207 -0.00000
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38 1.6812 -0.00000
39 1.8606 -0.00000
40 2.0796 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2188 2.00000
2 -24.4489 2.00000
3 -24.3206 2.00000
4 -24.1601 2.00000
5 -16.8225 2.00000
6 -16.1686 2.00000
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36 1.6191 -0.00000
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40 2.0574 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4489 2.00000
3 -24.3207 2.00000
4 -24.1600 2.00000
5 -16.8227 2.00000
6 -16.1687 2.00000
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8 -15.9249 2.00000
9 -12.7172 2.00000
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37 1.7249 -0.00000
38 1.7879 -0.00000
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40 2.1043 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4488 2.00000
3 -24.3206 2.00000
4 -24.1601 2.00000
5 -16.8225 2.00000
6 -16.1683 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4484 2.00000
3 -24.3202 2.00000
4 -24.1597 2.00000
5 -16.8222 2.00000
6 -16.1683 2.00000
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21 -7.5625 2.00000
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24 -6.5730 2.00000
25 -6.4339 2.00000
26 -6.1511 2.00000
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28 -5.6573 2.00000
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35 0.9533 -0.00000
36 1.2113 -0.00000
37 1.3319 -0.00000
38 2.0531 -0.00000
39 2.1621 -0.00000
40 2.2428 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.006 -0.002 0.000 -0.012 -0.004 0.001
27.367 38.197 -0.009 -0.003 0.001 -0.017 -0.005 0.001
-0.006 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.345 -0.000 0.000 8.105 -0.000
0.000 0.001 0.001 -0.000 4.347 0.001 -0.000 8.110
-0.012 -0.017 8.109 0.000 0.001 15.138 0.001 0.002
-0.004 -0.005 0.000 8.105 -0.000 0.001 15.131 -0.001
0.001 0.001 0.001 -0.000 8.110 0.002 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.927 -6.873 -0.086 0.045 0.030 0.030 -0.020 -0.018
-6.873 3.833 0.103 -0.009 -0.027 -0.030 0.008 0.015
-0.086 0.103 5.879 -0.055 0.257 -1.939 0.026 -0.122
0.045 -0.009 -0.055 5.684 0.264 0.026 -1.835 -0.102
0.030 -0.027 0.257 0.264 6.104 -0.121 -0.101 -2.013
0.030 -0.030 -1.939 0.026 -0.121 0.663 -0.010 0.049
-0.020 0.008 0.026 -1.835 -0.101 -0.010 0.618 0.039
-0.018 0.015 -0.122 -0.102 -2.013 0.049 0.039 0.689
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 793.52101 730.28801 273.65312 -330.73466 169.50789 -14.11713
Hartree 1474.67979 1430.22954 1118.88839 -221.88643 116.43980 -13.80797
E(xc) -233.52017 -233.43048 -233.98546 -0.21878 0.22082 0.05841
Local -2883.07187 -2774.00622 -2031.05885 538.72602 -278.43460 28.15341
n-local -116.25976 -117.27574 -120.78975 -3.51228 1.67920 0.43696
augment 21.75307 21.70346 23.53143 1.14412 -0.66630 -0.10135
Kinetic 927.38876 926.18068 953.95941 16.47508 -8.87776 -0.66070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2616350 -4.0632155 -3.5541767 -0.0069331 -0.1309541 -0.0383699
in kB -5.2257177 -6.5099918 -5.6944213 -0.0111081 -0.2098116 -0.0614753
external PRESSURE = -5.8100436 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 0.299E+02 0.681E+00 -.121E+02 -.275E+02 0.234E+00 0.286E+00 -.236E+01 -.997E+00 -.404E-02 -.313E-02 -.586E-02
-.169E+03 -.118E+03 0.893E+02 0.199E+03 0.116E+03 -.864E+02 -.304E+02 0.240E+01 -.294E+01 0.320E-02 -.630E-02 0.113E-01
-.786E+02 0.150E+03 -.205E+03 0.863E+02 -.182E+03 0.215E+03 -.769E+01 0.326E+02 -.974E+01 -.723E-02 0.529E-02 -.245E-02
0.500E+02 0.224E+03 0.865E+02 -.734E+02 -.245E+03 -.909E+02 0.234E+02 0.215E+02 0.436E+01 0.992E-02 0.134E-01 -.694E-02
0.191E+03 0.165E+03 0.305E+02 -.199E+03 -.197E+03 -.402E+02 0.752E+01 0.319E+02 0.970E+01 -.936E-02 -.516E-02 -.618E-02
0.365E+02 -.184E+03 0.117E+03 -.391E+02 0.189E+03 -.121E+03 0.269E+01 -.575E+01 0.326E+01 0.910E-02 -.507E-03 -.433E-02
-.573E+02 -.122E+03 -.175E+03 0.588E+02 0.128E+03 0.180E+03 -.144E+01 -.507E+01 -.405E+01 0.678E-03 0.475E-03 0.583E-02
-.185E+03 0.942E+02 0.731E+02 0.192E+03 -.955E+02 -.749E+02 -.717E+01 0.135E+01 0.183E+01 0.839E-02 -.321E-02 -.157E-02
0.193E+03 -.878E+02 -.379E+02 -.198E+03 0.921E+02 0.390E+02 0.534E+01 -.422E+01 -.123E+01 0.989E-02 -.184E-01 0.112E-02
-.235E+02 -.733E+02 -.763E+01 0.258E+02 0.780E+02 0.958E+01 -.233E+01 -.474E+01 -.203E+01 0.930E-03 0.760E-03 -.927E-03
0.629E+02 -.383E+02 0.124E+02 -.684E+02 0.385E+02 -.115E+02 0.554E+01 -.328E+00 -.916E+00 0.750E-03 0.335E-03 -.698E-03
-.573E+01 -.210E+02 0.774E+02 0.656E+01 0.208E+02 -.830E+02 -.788E+00 0.192E+00 0.558E+01 0.825E-03 0.544E-03 0.685E-05
0.344E+02 -.629E+02 -.270E+02 -.383E+02 0.668E+02 0.263E+02 0.383E+01 -.395E+01 0.646E+00 -.640E-03 0.385E-03 0.394E-03
-.671E+02 -.419E+02 -.154E+02 0.721E+02 0.442E+02 0.142E+02 -.496E+01 -.238E+01 0.112E+01 0.118E-02 0.587E-04 0.262E-03
-.583E+01 0.579E+01 -.771E+02 0.574E+01 -.741E+01 0.824E+02 0.127E+00 0.166E+01 -.541E+01 0.295E-04 -.102E-02 0.157E-02
-.506E+02 -.288E+02 0.508E+02 0.526E+02 0.331E+02 -.539E+02 -.196E+01 -.431E+01 0.314E+01 -.948E-03 -.283E-02 0.128E-02
-.267E+02 0.635E+02 0.422E+02 0.271E+02 -.683E+02 -.452E+02 -.437E+00 0.483E+01 0.302E+01 0.390E-03 0.176E-02 0.110E-02
-.610E+02 0.244E+02 -.421E+02 0.641E+02 -.248E+02 0.469E+02 -.306E+01 0.408E+00 -.476E+01 -.110E-02 -.724E-03 -.243E-02
0.165E+02 -.609E+02 -.438E+02 -.147E+02 0.651E+02 0.469E+02 -.178E+01 -.426E+01 -.307E+01 0.598E-03 -.175E-02 0.482E-03
0.658E+02 0.190E+02 -.369E+02 -.701E+02 -.215E+02 0.397E+02 0.427E+01 0.249E+01 -.285E+01 0.117E-02 -.211E-02 0.875E-04
0.507E+02 -.319E+02 0.516E+02 -.527E+02 0.339E+02 -.563E+02 0.203E+01 -.203E+01 0.478E+01 0.673E-03 -.202E-02 -.489E-03
0.246E+02 0.355E+02 0.370E+02 -.247E+02 -.355E+02 -.369E+02 0.591E-01 0.862E-02 -.155E-01 0.136E-03 -.951E-03 -.637E-03
-----------------------------------------------------------------------------------------------
0.687E+01 -.600E+02 0.591E+00 0.142E-12 -.711E-13 -.142E-13 -.688E+01 0.600E+02 -.573E+00 0.245E-01 -.251E-01 -.907E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24043 6.13101 4.97244 0.053886 0.104427 -0.088197
5.82401 7.48556 4.25733 -0.089075 0.104658 -0.009321
5.87548 6.09797 6.48317 -0.008906 0.010880 0.111918
5.78317 4.75719 4.22063 0.031799 -0.023135 -0.012610
3.61902 5.98137 4.91137 0.013674 -0.015910 -0.037657
5.19460 8.60242 3.63021 0.057410 -0.023182 -0.001277
6.08466 7.25724 7.29310 0.019715 -0.013510 0.090955
7.17456 4.57042 3.90437 -0.008189 0.020636 0.002087
2.62636 6.95915 5.19434 -0.055277 0.086996 -0.078820
5.65088 9.52245 4.02781 0.002145 -0.001417 -0.075571
4.11212 8.64719 3.82171 0.013854 -0.055076 -0.001308
5.35043 8.56013 2.54145 0.039189 0.012329 -0.008007
5.31006 8.02975 7.14861 -0.039316 -0.054685 -0.015347
7.06055 7.71954 7.07277 0.018462 -0.060753 0.001756
6.06070 6.93554 8.34552 0.034952 0.038979 -0.034893
7.54881 5.40866 3.29864 0.033287 0.005144 -0.033006
7.25701 3.63864 3.32722 -0.033595 0.014515 0.033079
7.76366 4.49387 4.83012 -0.004021 -0.035254 0.015891
3.00402 7.80032 5.80112 0.015116 -0.044274 0.029338
1.80513 6.48015 5.74410 -0.040457 -0.039359 0.024784
2.23078 7.36765 4.24721 -0.041057 -0.042002 0.088337
4.80724 3.85143 3.04260 -0.013596 0.009994 -0.002131
-----------------------------------------------------------------------------------
total drift: 0.015737 0.007674 0.009097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8982110140 eV
energy without entropy= -115.8418645774 energy(sigma->0) = -115.87942887
d Force = 0.3816924E-02[ 0.209E-02, 0.555E-02] d Energy = 0.3831161E-02-0.142E-04
d Force =-0.1927055E+01[-0.191E+01,-0.194E+01] d Ewald =-0.1927072E+01 0.177E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003831 1 .order -0.003817 -0.005546 -0.002088
(g-gl).g = 0.145E-01 g.g = 0.140E-01 gl.gl = 0.167E-01
g(Force) = 0.140E-01 g(Stress)= 0.000E+00 ortho =-0.177E-03
gamma = 0.86820
trial = 0.39942
opt step = 0.64065 (harmonic = 0.64065) maximal distance =0.01179595
next E = -115.898827 (d E = -0.00445)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1772822E-04 (-0.3626203E-01)
number of electron 57.0000045 magnetization
augmentation part 3.0824081 magnetization
free energy = -0.115898195289E+03 energy without entropy= -0.115841848698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7119825E-03 (-0.8675263E-03)
number of electron 57.0000045 magnetization
augmentation part 3.0824429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
0.9763
free energy = -0.115898907272E+03 energy without entropy= -0.115842560770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5259203E-04 (-0.1722943E-04)
number of electron 57.0000045 magnetization
augmentation part 3.0823578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
0.9816 2.3014
free energy = -0.115898854680E+03 energy without entropy= -0.115842508030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1003672E-04 (-0.2158085E-04)
number of electron 57.0000045 magnetization
augmentation part 3.0825494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.3103 0.8918 0.7100
free energy = -0.115898844643E+03 energy without entropy= -0.115842497810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1457724E-06 (-0.4042935E-05)
number of electron 57.0000045 magnetization
augmentation part 3.0825494 magnetization
free energy = -0.115898844497E+03 energy without entropy= -0.115842497683E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6257 2 -79.7920 3 -79.6598 4 -80.2082 5 -79.8210
6 -58.9857 7 -58.8971 8 -58.8832 9 -59.0986 10 -41.1677
11 -41.3551 12 -41.1796 13 -41.2392 14 -41.0729 15 -41.1070
16 -41.1622 17 -41.1470 18 -41.1927 19 -41.4607 20 -41.2450
21 -41.2522 22 -39.1658
E-fermi : -2.8596 XC(G=0): -2.5354 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4556 2.00000
3 -24.3326 2.00000
4 -24.1674 2.00000
5 -16.8246 2.00000
6 -16.1717 2.00000
7 -16.0137 2.00000
8 -15.9292 2.00000
9 -12.7209 2.00000
10 -11.4666 2.00000
11 -11.3525 2.00000
12 -11.2106 2.00000
13 -10.3875 2.00000
14 -10.2792 2.00000
15 -10.1630 2.00000
16 -10.1201 2.00000
17 -10.0076 2.00000
18 -9.7934 2.00000
19 -9.7137 2.00000
20 -9.6297 2.00000
21 -7.5586 2.00000
22 -7.3478 2.00000
23 -7.0202 2.00000
24 -6.5686 2.00000
25 -6.4348 2.00000
26 -6.1446 2.00000
27 -5.8512 2.00000
28 -5.6534 2.00000
29 -2.8540 0.95253
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31 0.7315 -0.00000
32 0.8215 -0.00000
33 0.9558 -0.00000
34 1.1091 -0.00000
35 1.2012 -0.00000
36 1.3184 -0.00000
37 1.6895 -0.00000
38 1.8979 -0.00000
39 2.0773 -0.00000
40 2.1616 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2269 2.00000
2 -24.4559 2.00000
3 -24.3330 2.00000
4 -24.1677 2.00000
5 -16.8244 2.00000
6 -16.1717 2.00000
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8 -15.9299 2.00000
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10 -11.4669 2.00000
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12 -11.2105 2.00000
13 -10.3896 2.00000
14 -10.2800 2.00000
15 -10.1640 2.00000
16 -10.1204 2.00000
17 -10.0077 2.00000
18 -9.7950 2.00000
19 -9.7143 2.00000
20 -9.6302 2.00000
21 -7.5628 2.00000
22 -7.3453 2.00000
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24 -6.5690 2.00000
25 -6.4364 2.00000
26 -6.1455 2.00000
27 -5.8529 2.00000
28 -5.6542 2.00000
29 -2.8560 0.96979
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31 0.1168 -0.00000
32 0.7488 -0.00000
33 1.1882 -0.00000
34 1.2797 -0.00000
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36 1.4287 -0.00000
37 1.6732 -0.00000
38 1.6874 -0.00000
39 1.7358 -0.00000
40 2.0518 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2267 2.00000
2 -24.4560 2.00000
3 -24.3330 2.00000
4 -24.1678 2.00000
5 -16.8246 2.00000
6 -16.1721 2.00000
7 -16.0141 2.00000
8 -15.9293 2.00000
9 -12.7214 2.00000
10 -11.4678 2.00000
11 -11.3529 2.00000
12 -11.2112 2.00000
13 -10.3861 2.00000
14 -10.2801 2.00000
15 -10.1643 2.00000
16 -10.1205 2.00000
17 -10.0086 2.00000
18 -9.7955 2.00000
19 -9.7144 2.00000
20 -9.6273 2.00000
21 -7.5582 2.00000
22 -7.3497 2.00000
23 -7.0204 2.00000
24 -6.5698 2.00000
25 -6.4360 2.00000
26 -6.1462 2.00000
27 -5.8511 2.00000
28 -5.6540 2.00000
29 -2.8631 1.02983
30 -0.1317 -0.00000
31 0.3304 -0.00000
32 0.8931 -0.00000
33 1.0482 -0.00000
34 1.1742 -0.00000
35 1.2672 -0.00000
36 1.4645 -0.00000
37 1.5040 -0.00000
38 1.6627 -0.00000
39 1.7315 -0.00000
40 2.2289 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2268 2.00000
2 -24.4560 2.00000
3 -24.3330 2.00000
4 -24.1677 2.00000
5 -16.8247 2.00000
6 -16.1718 2.00000
7 -16.0141 2.00000
8 -15.9295 2.00000
9 -12.7210 2.00000
10 -11.4671 2.00000
11 -11.3528 2.00000
12 -11.2115 2.00000
13 -10.3886 2.00000
14 -10.2797 2.00000
15 -10.1603 2.00000
16 -10.1209 2.00000
17 -10.0089 2.00000
18 -9.7947 2.00000
19 -9.7166 2.00000
20 -9.6296 2.00000
21 -7.5594 2.00000
22 -7.3478 2.00000
23 -7.0204 2.00000
24 -6.5678 2.00000
25 -6.4364 2.00000
26 -6.1459 2.00000
27 -5.8530 2.00000
28 -5.6553 2.00000
29 -2.8555 0.96523
30 -0.0194 -0.00000
31 0.2344 -0.00000
32 0.8235 -0.00000
33 1.0240 -0.00000
34 1.2210 -0.00000
35 1.2612 -0.00000
36 1.4704 -0.00000
37 1.5088 -0.00000
38 1.6909 -0.00000
39 1.8675 -0.00000
40 2.0918 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2267 2.00000
2 -24.4561 2.00000
3 -24.3330 2.00000
4 -24.1678 2.00000
5 -16.8243 2.00000
6 -16.1719 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2267 2.00000
2 -24.4561 2.00000
3 -24.3330 2.00000
4 -24.1677 2.00000
5 -16.8245 2.00000
6 -16.1721 2.00000
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8 -15.9295 2.00000
9 -12.7212 2.00000
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38 1.7942 -0.00000
39 1.9488 -0.00000
40 2.1134 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4560 2.00000
3 -24.3330 2.00000
4 -24.1677 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2266 2.00000
2 -24.4556 2.00000
3 -24.3325 2.00000
4 -24.1673 2.00000
5 -16.8240 2.00000
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25 -6.4363 2.00000
26 -6.1454 2.00000
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28 -5.6534 2.00000
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32 0.5099 -0.00000
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36 1.2169 -0.00000
37 1.3421 -0.00000
38 2.0585 -0.00000
39 2.1705 -0.00000
40 2.2513 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.007 -0.002 0.000 -0.012 -0.004 0.001
27.367 38.197 -0.009 -0.003 0.001 -0.017 -0.005 0.001
-0.007 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.345 -0.000 0.000 8.105 -0.000
0.000 0.001 0.001 -0.000 4.347 0.001 -0.000 8.110
-0.012 -0.017 8.109 0.000 0.001 15.139 0.001 0.002
-0.004 -0.005 0.000 8.105 -0.000 0.001 15.131 -0.001
0.001 0.001 0.001 -0.000 8.110 0.002 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.951 -6.887 -0.082 0.031 0.044 0.028 -0.014 -0.023
-6.887 3.841 0.101 -0.001 -0.035 -0.029 0.005 0.018
-0.082 0.101 5.901 -0.046 0.257 -1.947 0.022 -0.122
0.031 -0.001 -0.046 5.692 0.259 0.022 -1.838 -0.100
0.044 -0.035 0.257 0.259 6.104 -0.121 -0.100 -2.013
0.028 -0.029 -1.947 0.022 -0.121 0.666 -0.008 0.049
-0.014 0.005 0.022 -1.838 -0.100 -0.008 0.619 0.038
-0.023 0.018 -0.122 -0.100 -2.013 0.049 0.038 0.690
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 793.48312 729.34337 275.78680 -329.91548 170.85052 -14.13013
Hartree 1475.22836 1429.06321 1120.55127 -221.15191 116.82425 -13.80506
E(xc) -233.54896 -233.45889 -234.01195 -0.21863 0.22275 0.05895
Local -2883.68619 -2771.82461 -2034.75315 537.16498 -279.97596 28.19454
n-local -116.32038 -117.33673 -120.83267 -3.50369 1.68049 0.41552
augment 21.76421 21.71908 23.53312 1.14257 -0.67093 -0.10082
Kinetic 927.58265 926.38282 954.00260 16.42432 -8.96097 -0.64065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2496659 -3.8642304 -3.4764384 -0.0578362 -0.0298468 -0.0076409
in kB -5.2065410 -6.1911823 -5.5698708 -0.0926638 -0.0478199 -0.0122420
external PRESSURE = -5.6558647 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 0.302E+02 0.475E+00 -.122E+02 -.277E+02 0.386E+00 0.220E+00 -.237E+01 -.924E+00 -.246E-02 -.265E-02 -.532E-02
-.169E+03 -.119E+03 0.888E+02 0.199E+03 0.117E+03 -.857E+02 -.303E+02 0.233E+01 -.311E+01 0.315E-02 -.527E-02 0.547E-02
-.783E+02 0.150E+03 -.205E+03 0.859E+02 -.183E+03 0.215E+03 -.761E+01 0.326E+02 -.961E+01 -.421E-02 0.196E-02 -.360E-02
0.497E+02 0.224E+03 0.870E+02 -.731E+02 -.245E+03 -.915E+02 0.234E+02 0.215E+02 0.449E+01 0.842E-02 0.743E-02 -.665E-02
0.191E+03 0.165E+03 0.312E+02 -.198E+03 -.197E+03 -.411E+02 0.739E+01 0.319E+02 0.987E+01 -.435E-02 -.545E-02 -.600E-02
0.361E+02 -.183E+03 0.118E+03 -.388E+02 0.189E+03 -.121E+03 0.268E+01 -.575E+01 0.328E+01 0.682E-02 -.458E-04 -.343E-02
-.575E+02 -.123E+03 -.176E+03 0.590E+02 0.128E+03 0.180E+03 -.144E+01 -.505E+01 -.406E+01 0.725E-03 0.221E-03 0.376E-02
-.185E+03 0.944E+02 0.730E+02 0.192E+03 -.958E+02 -.749E+02 -.719E+01 0.138E+01 0.184E+01 0.660E-02 -.313E-02 -.217E-02
0.193E+03 -.880E+02 -.382E+02 -.199E+03 0.923E+02 0.394E+02 0.528E+01 -.423E+01 -.125E+01 0.801E-02 -.140E-01 -.589E-03
-.235E+02 -.733E+02 -.755E+01 0.258E+02 0.780E+02 0.950E+01 -.233E+01 -.475E+01 -.202E+01 0.760E-03 0.733E-03 -.849E-03
0.630E+02 -.382E+02 0.125E+02 -.685E+02 0.385E+02 -.116E+02 0.555E+01 -.326E+00 -.914E+00 0.813E-03 0.347E-03 -.690E-03
-.589E+01 -.209E+02 0.774E+02 0.673E+01 0.207E+02 -.830E+02 -.799E+00 0.204E+00 0.558E+01 0.754E-03 0.420E-03 0.225E-04
0.343E+02 -.629E+02 -.271E+02 -.382E+02 0.668E+02 0.264E+02 0.381E+01 -.395E+01 0.630E+00 -.237E-03 0.282E-03 0.187E-03
-.671E+02 -.419E+02 -.154E+02 0.720E+02 0.442E+02 0.143E+02 -.494E+01 -.237E+01 0.111E+01 0.684E-03 -.167E-05 0.678E-04
-.589E+01 0.585E+01 -.771E+02 0.580E+01 -.747E+01 0.824E+02 0.122E+00 0.166E+01 -.540E+01 0.897E-04 -.865E-03 0.121E-02
-.507E+02 -.288E+02 0.507E+02 0.527E+02 0.331E+02 -.539E+02 -.197E+01 -.432E+01 0.314E+01 -.739E-03 -.233E-02 0.828E-03
-.266E+02 0.636E+02 0.421E+02 0.270E+02 -.685E+02 -.452E+02 -.426E+00 0.485E+01 0.302E+01 0.255E-03 0.125E-02 0.694E-03
-.610E+02 0.245E+02 -.423E+02 0.641E+02 -.249E+02 0.471E+02 -.306E+01 0.408E+00 -.479E+01 -.890E-03 -.724E-03 -.210E-02
0.166E+02 -.609E+02 -.439E+02 -.148E+02 0.652E+02 0.470E+02 -.177E+01 -.428E+01 -.309E+01 0.660E-03 -.122E-02 0.122E-03
0.657E+02 0.191E+02 -.369E+02 -.699E+02 -.216E+02 0.397E+02 0.424E+01 0.248E+01 -.283E+01 0.816E-03 -.183E-02 -.151E-03
0.508E+02 -.319E+02 0.514E+02 -.529E+02 0.339E+02 -.561E+02 0.205E+01 -.203E+01 0.475E+01 0.558E-03 -.153E-02 -.636E-03
0.245E+02 0.355E+02 0.369E+02 -.246E+02 -.355E+02 -.368E+02 0.584E-01 0.748E-02 -.162E-01 0.248E-03 -.832E-03 -.620E-03
-----------------------------------------------------------------------------------------------
0.706E+01 -.599E+02 0.324E+00 -.121E-12 0.206E-12 0.568E-13 -.707E+01 0.599E+02 -.290E+00 0.265E-01 -.272E-01 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24010 6.13217 4.97189 0.033747 0.125143 -0.068683
5.82371 7.48697 4.25966 -0.081581 0.147399 -0.035118
5.87408 6.10126 6.48311 -0.021552 -0.055664 0.079073
5.78291 4.76080 4.21903 0.048335 -0.057484 -0.027730
3.61832 5.98276 4.90942 0.095292 -0.071541 -0.050457
5.19690 8.60363 3.62812 0.066220 -0.053117 0.011841
6.08457 7.25654 7.29365 0.041521 0.073804 0.120916
7.17476 4.57048 3.90375 -0.069131 0.029672 0.013339
2.62721 6.95645 5.19539 -0.208843 0.082643 -0.072921
5.65274 9.52393 4.02453 0.008800 0.004581 -0.069422
4.11476 8.64829 3.81839 -0.005313 -0.048864 -0.003661
5.35487 8.55883 2.53996 0.039035 0.009717 -0.012671
5.31080 8.03169 7.15176 -0.026134 -0.074166 -0.013498
7.06126 7.72032 7.07381 -0.007798 -0.078019 0.007509
6.06155 6.93427 8.34626 0.035118 0.038811 -0.042275
7.55055 5.40734 3.29946 0.046518 0.031793 -0.059849
7.25501 3.63868 3.32823 -0.029049 -0.008146 0.015673
7.76075 4.49409 4.82948 0.028095 -0.043395 0.057121
3.00127 7.79702 5.80246 0.041422 -0.008695 0.055490
1.80529 6.47451 5.74625 0.007883 -0.007411 -0.006005
2.22693 7.36618 4.24979 -0.029753 -0.047467 0.102573
4.80536 3.85144 3.04144 -0.012828 0.010406 -0.001246
-----------------------------------------------------------------------------------
total drift: 0.013552 0.010285 0.013124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.8988444973 eV
energy without entropy= -115.8424976826 energy(sigma->0) = -115.88006223
d Force = 0.6248761E-03[-0.113E-04, 0.126E-02] d Energy = 0.6334833E-03-0.861E-05
d Force =-0.1151146E+01[-0.115E+01,-0.116E+01] d Ewald =-0.1151150E+01 0.394E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2278207E-02 (-0.8933368E-01)
number of electron 57.0000064 magnetization
augmentation part 3.0848533 magnetization
free energy = -0.115901122850E+03 energy without entropy= -0.115844774555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1715981E-02 (-0.2048138E-02)
number of electron 57.0000063 magnetization
augmentation part 3.0841825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
0.9398
free energy = -0.115902838831E+03 energy without entropy= -0.115846490709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1234729E-03 (-0.5004063E-04)
number of electron 57.0000063 magnetization
augmentation part 3.0841779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
0.9561 2.2799
free energy = -0.115902715358E+03 energy without entropy= -0.115846367246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4235249E-05 (-0.6581614E-04)
number of electron 57.0000064 magnetization
augmentation part 3.0846700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
2.2566 0.8061 0.8061
free energy = -0.115902719593E+03 energy without entropy= -0.115846371356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1019873E-04 (-0.1113744E-04)
number of electron 57.0000064 magnetization
augmentation part 3.0844501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
2.4900 0.8374 1.0375 1.0375
free energy = -0.115902709395E+03 energy without entropy= -0.115846361135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5737379E-06 (-0.6703880E-05)
number of electron 57.0000064 magnetization
augmentation part 3.0844501 magnetization
free energy = -0.115902709968E+03 energy without entropy= -0.115846361695E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6280 2 -79.8142 3 -79.6429 4 -80.2039 5 -79.8159
6 -58.9861 7 -58.8867 8 -58.8809 9 -59.0946 10 -41.1698
11 -41.3419 12 -41.1755 13 -41.2253 14 -41.0666 15 -41.1246
16 -41.1642 17 -41.1504 18 -41.1923 19 -41.4625 20 -41.2305
21 -41.2933 22 -39.1694
E-fermi : -2.8701 XC(G=0): -2.5364 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2297 2.00000
2 -24.4584 2.00000
3 -24.3396 2.00000
4 -24.1769 2.00000
5 -16.8295 2.00000
6 -16.1778 2.00000
7 -16.0103 2.00000
8 -15.9283 2.00000
9 -12.7210 2.00000
10 -11.4751 2.00000
11 -11.3510 2.00000
12 -11.2108 2.00000
13 -10.3909 2.00000
14 -10.2857 2.00000
15 -10.1712 2.00000
16 -10.1203 2.00000
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18 -9.7965 2.00000
19 -9.7179 2.00000
20 -9.6414 2.00000
21 -7.5491 2.00000
22 -7.3396 2.00000
23 -7.0158 2.00000
24 -6.5620 2.00000
25 -6.4290 2.00000
26 -6.1416 2.00000
27 -5.8516 2.00000
28 -5.6495 2.00000
29 -2.8645 0.95291
30 -0.2707 -0.00000
31 0.7350 -0.00000
32 0.8213 -0.00000
33 0.9548 -0.00000
34 1.1086 -0.00000
35 1.1980 -0.00000
36 1.3193 -0.00000
37 1.6911 -0.00000
38 1.9025 -0.00000
39 2.0789 -0.00000
40 2.1625 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2303 2.00000
2 -24.4587 2.00000
3 -24.3401 2.00000
4 -24.1772 2.00000
5 -16.8293 2.00000
6 -16.1778 2.00000
7 -16.0110 2.00000
8 -15.9289 2.00000
9 -12.7209 2.00000
10 -11.4753 2.00000
11 -11.3506 2.00000
12 -11.2107 2.00000
13 -10.3929 2.00000
14 -10.2865 2.00000
15 -10.1723 2.00000
16 -10.1205 2.00000
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18 -9.7981 2.00000
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20 -9.6420 2.00000
21 -7.5533 2.00000
22 -7.3370 2.00000
23 -7.0156 2.00000
24 -6.5624 2.00000
25 -6.4305 2.00000
26 -6.1425 2.00000
27 -5.8533 2.00000
28 -5.6503 2.00000
29 -2.8666 0.97007
30 0.0322 -0.00000
31 0.1127 -0.00000
32 0.7522 -0.00000
33 1.1865 -0.00000
34 1.2784 -0.00000
35 1.3861 -0.00000
36 1.4231 -0.00000
37 1.6723 -0.00000
38 1.6923 -0.00000
39 1.7389 -0.00000
40 2.0523 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2301 2.00000
2 -24.4587 2.00000
3 -24.3401 2.00000
4 -24.1773 2.00000
5 -16.8295 2.00000
6 -16.1783 2.00000
7 -16.0107 2.00000
8 -15.9284 2.00000
9 -12.7215 2.00000
10 -11.4762 2.00000
11 -11.3515 2.00000
12 -11.2114 2.00000
13 -10.3895 2.00000
14 -10.2865 2.00000
15 -10.1727 2.00000
16 -10.1207 2.00000
17 -10.0167 2.00000
18 -9.7986 2.00000
19 -9.7186 2.00000
20 -9.6391 2.00000
21 -7.5486 2.00000
22 -7.3415 2.00000
23 -7.0159 2.00000
24 -6.5631 2.00000
25 -6.4301 2.00000
26 -6.1432 2.00000
27 -5.8515 2.00000
28 -5.6501 2.00000
29 -2.8736 1.02944
30 -0.1366 -0.00000
31 0.3362 -0.00000
32 0.8919 -0.00000
33 1.0456 -0.00000
34 1.1768 -0.00000
35 1.2593 -0.00000
36 1.4676 -0.00000
37 1.5028 -0.00000
38 1.6659 -0.00000
39 1.7351 -0.00000
40 2.2265 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2302 2.00000
2 -24.4588 2.00000
3 -24.3400 2.00000
4 -24.1772 2.00000
5 -16.8296 2.00000
6 -16.1780 2.00000
7 -16.0107 2.00000
8 -15.9286 2.00000
9 -12.7211 2.00000
10 -11.4756 2.00000
11 -11.3512 2.00000
12 -11.2117 2.00000
13 -10.3920 2.00000
14 -10.2862 2.00000
15 -10.1685 2.00000
16 -10.1211 2.00000
17 -10.0169 2.00000
18 -9.7979 2.00000
19 -9.7206 2.00000
20 -9.6413 2.00000
21 -7.5499 2.00000
22 -7.3396 2.00000
23 -7.0160 2.00000
24 -6.5611 2.00000
25 -6.4306 2.00000
26 -6.1428 2.00000
27 -5.8536 2.00000
28 -5.6514 2.00000
29 -2.8660 0.96567
30 -0.0223 -0.00000
31 0.2298 -0.00000
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38 1.6976 -0.00000
39 1.8612 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2301 2.00000
2 -24.4589 2.00000
3 -24.3400 2.00000
4 -24.1772 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2301 2.00000
2 -24.4589 2.00000
3 -24.3400 2.00000
4 -24.1771 2.00000
5 -16.8293 2.00000
6 -16.1782 2.00000
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8 -15.9285 2.00000
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38 1.7862 -0.00000
39 1.9498 -0.00000
40 2.1197 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2302 2.00000
2 -24.4587 2.00000
3 -24.3400 2.00000
4 -24.1772 2.00000
5 -16.8292 2.00000
6 -16.1777 2.00000
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14 -10.2864 2.00000
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40 2.1789 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4583 2.00000
3 -24.3395 2.00000
4 -24.1768 2.00000
5 -16.8288 2.00000
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21 -7.5513 2.00000
22 -7.3370 2.00000
23 -7.0139 2.00000
24 -6.5598 2.00000
25 -6.4305 2.00000
26 -6.1424 2.00000
27 -5.8524 2.00000
28 -5.6495 2.00000
29 -2.8745 1.03689
30 0.3767 -0.00000
31 0.4682 -0.00000
32 0.5039 -0.00000
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35 0.9534 -0.00000
36 1.2158 -0.00000
37 1.3507 -0.00000
38 2.0634 -0.00000
39 2.1762 -0.00000
40 2.2577 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.006 -0.002 0.001 -0.012 -0.004 0.001
27.367 38.197 -0.009 -0.003 0.001 -0.017 -0.005 0.002
-0.006 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.345 -0.000 0.000 8.105 -0.000
0.001 0.001 0.001 -0.000 4.347 0.001 -0.000 8.109
-0.012 -0.017 8.109 0.000 0.001 15.139 0.001 0.002
-0.004 -0.005 0.000 8.105 -0.000 0.001 15.131 -0.001
0.001 0.002 0.001 -0.000 8.109 0.002 -0.001 15.139
total augmentation occupancy for first ion, spin component: 1
12.943 -6.883 -0.052 -0.004 0.027 0.016 -0.001 -0.017
-6.883 3.838 0.082 0.020 -0.026 -0.022 -0.003 0.014
-0.052 0.082 5.920 -0.055 0.272 -1.955 0.026 -0.128
-0.004 0.020 -0.055 5.666 0.246 0.025 -1.829 -0.095
0.027 -0.026 0.272 0.246 6.097 -0.127 -0.095 -2.010
0.016 -0.022 -1.955 0.025 -0.127 0.669 -0.010 0.051
-0.001 -0.003 0.026 -1.829 -0.095 -0.010 0.616 0.036
-0.017 0.014 -0.128 -0.095 -2.010 0.051 0.036 0.689
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 792.48679 727.39993 278.65883 -327.63479 169.71621 -13.56891
Hartree 1474.73981 1427.24137 1122.69378 -219.75284 116.68557 -13.52505
E(xc) -233.58407 -233.49619 -234.04219 -0.21714 0.22039 0.06158
Local -2882.32509 -2768.06311 -2039.52254 533.59538 -278.90690 27.44758
n-local -116.41611 -117.41980 -120.94991 -3.46889 1.66871 0.38006
augment 21.77822 21.72954 23.52776 1.13336 -0.66579 -0.10109
Kinetic 927.85977 926.66077 954.02206 16.23580 -8.84694 -0.64638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2131514 -3.6999677 -3.3646668 -0.1091150 -0.1287349 0.0477889
in kB -5.1480384 -5.9280044 -5.3907929 -0.1748217 -0.2062562 0.0765664
external PRESSURE = -5.4889452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+02 0.302E+02 0.208E+00 -.117E+02 -.277E+02 0.613E+00 0.322E+00 -.244E+01 -.801E+00 0.272E-02 -.411E-02 -.154E-02
-.169E+03 -.119E+03 0.871E+02 0.199E+03 0.117E+03 -.836E+02 -.302E+02 0.232E+01 -.347E+01 -.651E-02 0.116E-01 0.405E-03
-.774E+02 0.150E+03 -.204E+03 0.847E+02 -.183E+03 0.214E+03 -.738E+01 0.326E+02 -.952E+01 -.322E-02 0.212E-02 0.868E-02
0.498E+02 0.223E+03 0.873E+02 -.733E+02 -.244E+03 -.918E+02 0.235E+02 0.214E+02 0.453E+01 0.501E-02 0.227E-02 -.105E-01
0.191E+03 0.165E+03 0.320E+02 -.198E+03 -.197E+03 -.420E+02 0.736E+01 0.319E+02 0.996E+01 0.636E-02 -.367E-02 -.110E-01
0.360E+02 -.184E+03 0.119E+03 -.387E+02 0.190E+03 -.122E+03 0.266E+01 -.576E+01 0.332E+01 0.578E-02 0.133E-02 -.438E-02
-.577E+02 -.123E+03 -.176E+03 0.592E+02 0.128E+03 0.180E+03 -.146E+01 -.502E+01 -.411E+01 0.103E-02 -.681E-02 0.775E-03
-.185E+03 0.946E+02 0.730E+02 0.192E+03 -.959E+02 -.748E+02 -.718E+01 0.140E+01 0.183E+01 -.393E-02 -.102E-02 -.783E-03
0.193E+03 -.873E+02 -.385E+02 -.199E+03 0.915E+02 0.397E+02 0.530E+01 -.426E+01 -.119E+01 -.565E-02 -.168E-02 -.770E-03
-.235E+02 -.734E+02 -.735E+01 0.258E+02 0.782E+02 0.930E+01 -.232E+01 -.477E+01 -.201E+01 0.732E-03 0.659E-04 -.117E-02
0.631E+02 -.382E+02 0.127E+02 -.686E+02 0.385E+02 -.118E+02 0.554E+01 -.322E+00 -.903E+00 0.681E-03 0.277E-03 -.793E-03
-.609E+01 -.207E+02 0.775E+02 0.694E+01 0.205E+02 -.831E+02 -.811E+00 0.213E+00 0.558E+01 0.899E-03 0.348E-03 0.320E-03
0.343E+02 -.629E+02 -.271E+02 -.382E+02 0.668E+02 0.265E+02 0.381E+01 -.394E+01 0.628E+00 -.599E-04 -.842E-04 0.207E-03
-.671E+02 -.418E+02 -.153E+02 0.721E+02 0.441E+02 0.142E+02 -.494E+01 -.237E+01 0.112E+01 0.527E-03 -.469E-03 0.141E-03
-.598E+01 0.602E+01 -.772E+02 0.590E+01 -.769E+01 0.826E+02 0.117E+00 0.169E+01 -.544E+01 0.318E-03 -.763E-03 0.110E-03
-.509E+02 -.287E+02 0.506E+02 0.529E+02 0.331E+02 -.538E+02 -.200E+01 -.431E+01 0.314E+01 -.418E-03 -.287E-03 -.194E-03
-.265E+02 0.638E+02 0.421E+02 0.269E+02 -.687E+02 -.451E+02 -.413E+00 0.487E+01 0.301E+01 -.516E-03 0.292E-03 0.952E-04
-.609E+02 0.246E+02 -.424E+02 0.640E+02 -.250E+02 0.473E+02 -.305E+01 0.417E+00 -.480E+01 -.556E-03 -.276E-03 -.502E-03
0.166E+02 -.608E+02 -.441E+02 -.148E+02 0.650E+02 0.472E+02 -.177E+01 -.427E+01 -.311E+01 -.580E-03 -.221E-03 0.954E-04
0.654E+02 0.195E+02 -.370E+02 -.696E+02 -.219E+02 0.398E+02 0.419E+01 0.250E+01 -.283E+01 -.549E-03 -.350E-03 -.348E-03
0.510E+02 -.320E+02 0.514E+02 -.532E+02 0.341E+02 -.562E+02 0.210E+01 -.206E+01 0.480E+01 -.845E-03 -.582E-03 -.963E-04
0.245E+02 0.355E+02 0.367E+02 -.246E+02 -.355E+02 -.367E+02 0.582E-01 0.619E-02 -.173E-01 0.842E-03 0.723E-04 0.142E-03
-----------------------------------------------------------------------------------------------
0.657E+01 -.597E+02 0.322E+00 0.124E-12 -.114E-12 -.995E-13 -.655E+01 0.598E+02 -.291E+00 0.207E-02 -.192E-02 -.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24036 6.13655 4.96960 0.043063 0.066997 0.017564
5.82152 7.49221 4.26225 0.008447 0.095021 -0.008669
5.87158 6.10479 6.48473 -0.045171 -0.098228 -0.009817
5.78357 4.76478 4.21612 -0.002000 -0.017121 -0.010415
3.61936 5.98323 4.90552 0.043624 -0.031542 -0.055265
5.20165 8.60423 3.62536 -0.020082 0.002892 -0.029111
6.08534 7.25713 7.29707 0.023364 0.120244 0.030233
7.17356 4.57120 3.90315 -0.042347 0.028631 0.022070
2.62393 6.95434 5.19533 -0.154215 -0.036532 0.072344
5.65562 9.52616 4.01830 0.018328 0.023146 -0.054310
4.11846 8.64882 3.81352 0.004297 -0.030172 -0.019559
5.36213 8.55717 2.53754 0.035688 0.003234 -0.015453
5.31131 8.03289 7.15601 -0.009843 -0.074558 0.000252
7.06212 7.71975 7.07549 -0.005862 -0.069555 0.013302
6.06354 6.93327 8.34643 0.033222 0.018802 0.038305
7.55408 5.40612 3.29936 0.045925 0.033374 -0.066200
7.25149 3.63856 3.33002 -0.017913 -0.023163 -0.002482
7.75715 4.49346 4.82977 0.043152 -0.043760 0.067466
2.99819 7.79206 5.80560 0.037796 0.006126 0.051472
1.80568 6.46622 5.74923 0.037588 0.015805 -0.032766
2.22072 7.36304 4.25574 -0.066646 -0.001756 -0.009713
4.80237 3.85168 3.03973 -0.010415 0.012114 0.000751
-----------------------------------------------------------------------------------
total drift: 0.017095 0.010941 0.009905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9027099684 eV
energy without entropy= -115.8463616946 energy(sigma->0) = -115.88392721
d Force = 0.3825265E-02[ 0.262E-02, 0.503E-02] d Energy = 0.3865471E-02-0.402E-04
d Force = 0.6775009E-01[ 0.826E-01, 0.529E-01] d Ewald = 0.6772669E-01 0.234E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003865 1 .order -0.003825 -0.005034 -0.002616
(g-gl).g = 0.109E-01 g.g = 0.113E-01 gl.gl = 0.140E-01
g(Force) = 0.113E-01 g(Stress)= 0.000E+00 ortho =-0.470E-04
gamma = 0.77824
trial = 0.44767
opt step = 0.85448 (harmonic = 0.93194) maximal distance =0.01385334
next E = -115.903929 (d E = -0.00508)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9381501E-04 (-0.7382786E-01)
number of electron 57.0000081 magnetization
augmentation part 3.0864765 magnetization
free energy = -0.115902803210E+03 energy without entropy= -0.115846453626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1404506E-02 (-0.1679909E-02)
number of electron 57.0000081 magnetization
augmentation part 3.0858913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
0.9555
free energy = -0.115904207716E+03 energy without entropy= -0.115847858290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1007889E-03 (-0.4113863E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0858739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
0.9575 2.2857
free energy = -0.115904106927E+03 energy without entropy= -0.115847757515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4560343E-07 (-0.4962552E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0863047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
2.2660 0.8219 0.8219
free energy = -0.115904106972E+03 energy without entropy= -0.115847757455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.7886259E-05 (-0.8268517E-05)
number of electron 57.0000081 magnetization
augmentation part 3.0863047 magnetization
free energy = -0.115904099086E+03 energy without entropy= -0.115847749551E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6300 2 -79.8292 3 -79.6376 4 -80.2056 5 -79.8068
6 -58.9865 7 -58.8767 8 -58.8759 9 -59.0913 10 -41.1726
11 -41.3307 12 -41.1728 13 -41.2135 14 -41.0618 15 -41.1418
16 -41.1648 17 -41.1521 18 -41.1903 19 -41.4649 20 -41.2185
21 -41.3330 22 -39.1722
E-fermi : -2.8796 XC(G=0): -2.5377 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2341 2.00000
2 -24.4662 2.00000
3 -24.3435 2.00000
4 -24.1833 2.00000
5 -16.8339 2.00000
6 -16.1832 2.00000
7 -16.0083 2.00000
8 -15.9271 2.00000
9 -12.7214 2.00000
10 -11.4833 2.00000
11 -11.3490 2.00000
12 -11.2121 2.00000
13 -10.3941 2.00000
14 -10.2919 2.00000
15 -10.1792 2.00000
16 -10.1208 2.00000
17 -10.0229 2.00000
18 -9.8002 2.00000
19 -9.7225 2.00000
20 -9.6506 2.00000
21 -7.5404 2.00000
22 -7.3319 2.00000
23 -7.0125 2.00000
24 -6.5574 2.00000
25 -6.4243 2.00000
26 -6.1383 2.00000
27 -5.8523 2.00000
28 -5.6467 2.00000
29 -2.8740 0.95326
30 -0.2728 -0.00000
31 0.7376 -0.00000
32 0.8216 -0.00000
33 0.9539 -0.00000
34 1.1086 -0.00000
35 1.1944 -0.00000
36 1.3206 -0.00000
37 1.6929 -0.00000
38 1.9054 -0.00000
39 2.0799 -0.00000
40 2.1621 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2347 2.00000
2 -24.4665 2.00000
3 -24.3439 2.00000
4 -24.1836 2.00000
5 -16.8338 2.00000
6 -16.1832 2.00000
7 -16.0090 2.00000
8 -15.9277 2.00000
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10 -11.4835 2.00000
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12 -11.2120 2.00000
13 -10.3961 2.00000
14 -10.2927 2.00000
15 -10.1804 2.00000
16 -10.1210 2.00000
17 -10.0230 2.00000
18 -9.8018 2.00000
19 -9.7230 2.00000
20 -9.6512 2.00000
21 -7.5447 2.00000
22 -7.3294 2.00000
23 -7.0123 2.00000
24 -6.5578 2.00000
25 -6.4259 2.00000
26 -6.1391 2.00000
27 -5.8540 2.00000
28 -5.6475 2.00000
29 -2.8760 0.97033
30 0.0316 -0.00000
31 0.1101 -0.00000
32 0.7548 -0.00000
33 1.1845 -0.00000
34 1.2778 -0.00000
35 1.3865 -0.00000
36 1.4206 -0.00000
37 1.6677 -0.00000
38 1.6987 -0.00000
39 1.7394 -0.00000
40 2.0528 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2345 2.00000
2 -24.4666 2.00000
3 -24.3440 2.00000
4 -24.1838 2.00000
5 -16.8340 2.00000
6 -16.1837 2.00000
7 -16.0086 2.00000
8 -15.9272 2.00000
9 -12.7219 2.00000
10 -11.4844 2.00000
11 -11.3496 2.00000
12 -11.2127 2.00000
13 -10.3927 2.00000
14 -10.2924 2.00000
15 -10.1808 2.00000
16 -10.1212 2.00000
17 -10.0241 2.00000
18 -9.8024 2.00000
19 -9.7232 2.00000
20 -9.6482 2.00000
21 -7.5400 2.00000
22 -7.3339 2.00000
23 -7.0126 2.00000
24 -6.5586 2.00000
25 -6.4255 2.00000
26 -6.1399 2.00000
27 -5.8522 2.00000
28 -5.6474 2.00000
29 -2.8830 1.02911
30 -0.1399 -0.00000
31 0.3400 -0.00000
32 0.8912 -0.00000
33 1.0434 -0.00000
34 1.1796 -0.00000
35 1.2559 -0.00000
36 1.4693 -0.00000
37 1.5005 -0.00000
38 1.6676 -0.00000
39 1.7377 -0.00000
40 2.2254 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2347 2.00000
2 -24.4666 2.00000
3 -24.3440 2.00000
4 -24.1837 2.00000
5 -16.8340 2.00000
6 -16.1833 2.00000
7 -16.0087 2.00000
8 -15.9274 2.00000
9 -12.7215 2.00000
10 -11.4839 2.00000
11 -11.3492 2.00000
12 -11.2130 2.00000
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14 -10.2923 2.00000
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.3439 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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2 -24.4662 2.00000
3 -24.3434 2.00000
4 -24.1833 2.00000
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40 2.2624 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.006 -0.002 0.001 -0.012 -0.004 0.002
27.367 38.197 -0.009 -0.003 0.001 -0.016 -0.006 0.002
-0.006 -0.009 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.000
0.001 0.001 0.001 -0.000 4.347 0.001 -0.000 8.109
-0.012 -0.016 8.109 0.000 0.001 15.139 0.000 0.003
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0.002 0.002 0.001 -0.000 8.109 0.003 -0.001 15.138
total augmentation occupancy for first ion, spin component: 1
12.939 -6.880 -0.031 -0.028 0.019 0.008 0.008 -0.013
-6.880 3.837 0.068 0.033 -0.023 -0.017 -0.008 0.012
-0.031 0.068 5.938 -0.064 0.286 -1.962 0.029 -0.133
-0.028 0.033 -0.064 5.646 0.236 0.029 -1.821 -0.091
0.019 -0.023 0.286 0.236 6.091 -0.133 -0.091 -2.008
0.008 -0.017 -1.962 0.029 -0.133 0.671 -0.011 0.053
0.008 -0.008 0.029 -1.821 -0.091 -0.011 0.613 0.035
-0.013 0.012 -0.133 -0.091 -2.008 0.053 0.035 0.687
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 791.55819 725.62191 281.27805 -325.54966 168.67721 -13.05983
Hartree 1474.27964 1425.58962 1124.68047 -218.47873 116.57280 -13.26643
E(xc) -233.61414 -233.52834 -234.06752 -0.21579 0.21854 0.06399
Local -2881.02710 -2764.62000 -2043.89589 530.33559 -277.95581 26.76241
n-local -116.50878 -117.49317 -121.06665 -3.43277 1.65684 0.34517
augment 21.79525 21.74320 23.52674 1.12479 -0.66150 -0.10128
Kinetic 928.12298 926.92789 954.04730 16.06034 -8.74963 -0.64985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1464288 -3.5113561 -3.2499600 -0.1562313 -0.2415329 0.0941782
in kB -5.0411369 -5.6258152 -5.2070123 -0.2503103 -0.3869785 0.1508902
external PRESSURE = -5.2913214 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.109E+02 0.302E+02 -.311E-01 -.113E+02 -.277E+02 0.818E+00 0.421E+00 -.251E+01 -.674E+00 0.751E-03 0.572E-02 -.102E-01
-.168E+03 -.119E+03 0.855E+02 0.199E+03 0.117E+03 -.817E+02 -.301E+02 0.232E+01 -.381E+01 -.179E-02 0.168E-01 -.240E-02
-.765E+02 0.150E+03 -.203E+03 0.837E+02 -.183E+03 0.213E+03 -.717E+01 0.326E+02 -.945E+01 -.237E-02 0.134E-01 0.923E-02
0.499E+02 0.222E+03 0.875E+02 -.735E+02 -.243E+03 -.920E+02 0.236E+02 0.213E+02 0.456E+01 0.126E-01 0.550E-02 -.138E-01
0.191E+03 0.164E+03 0.326E+02 -.198E+03 -.196E+03 -.427E+02 0.734E+01 0.318E+02 0.100E+02 0.173E-02 -.759E-03 -.133E-01
0.359E+02 -.184E+03 0.120E+03 -.387E+02 0.190E+03 -.123E+03 0.263E+01 -.577E+01 0.335E+01 0.124E-01 -.765E-02 -.303E-03
-.579E+02 -.123E+03 -.176E+03 0.594E+02 0.128E+03 0.180E+03 -.147E+01 -.499E+01 -.416E+01 0.338E-02 0.561E-02 0.797E-02
-.185E+03 0.947E+02 0.729E+02 0.192E+03 -.961E+02 -.747E+02 -.718E+01 0.142E+01 0.183E+01 0.398E-02 -.135E-03 -.340E-02
0.193E+03 -.866E+02 -.386E+02 -.199E+03 0.908E+02 0.400E+02 0.532E+01 -.429E+01 -.113E+01 -.591E-02 -.278E-02 -.208E-02
-.235E+02 -.735E+02 -.717E+01 0.258E+02 0.783E+02 0.912E+01 -.232E+01 -.479E+01 -.199E+01 0.964E-03 -.170E-02 -.973E-03
0.632E+02 -.382E+02 0.128E+02 -.687E+02 0.385E+02 -.119E+02 0.553E+01 -.317E+00 -.893E+00 0.149E-02 -.462E-03 -.507E-03
-.628E+01 -.206E+02 0.775E+02 0.713E+01 0.204E+02 -.831E+02 -.821E+00 0.221E+00 0.557E+01 0.108E-02 -.279E-03 0.160E-02
0.343E+02 -.629E+02 -.271E+02 -.381E+02 0.668E+02 0.265E+02 0.380E+01 -.393E+01 0.627E+00 0.103E-02 -.525E-03 0.361E-03
-.672E+02 -.418E+02 -.152E+02 0.721E+02 0.441E+02 0.141E+02 -.494E+01 -.236E+01 0.113E+01 -.372E-03 -.249E-03 0.516E-03
-.607E+01 0.617E+01 -.773E+02 0.599E+01 -.788E+01 0.829E+02 0.112E+00 0.171E+01 -.547E+01 0.523E-03 0.619E-03 -.475E-03
-.510E+02 -.286E+02 0.505E+02 0.531E+02 0.330E+02 -.537E+02 -.202E+01 -.430E+01 0.314E+01 -.535E-03 -.170E-03 0.188E-03
-.264E+02 0.640E+02 0.420E+02 0.268E+02 -.689E+02 -.450E+02 -.401E+00 0.489E+01 0.301E+01 0.137E-03 0.972E-03 0.240E-03
-.608E+02 0.247E+02 -.425E+02 0.639E+02 -.251E+02 0.474E+02 -.304E+01 0.424E+00 -.481E+01 -.140E-03 -.252E-04 -.165E-02
0.166E+02 -.606E+02 -.442E+02 -.148E+02 0.649E+02 0.474E+02 -.178E+01 -.426E+01 -.313E+01 -.737E-03 -.200E-03 -.347E-03
0.652E+02 0.198E+02 -.371E+02 -.692E+02 -.222E+02 0.399E+02 0.415E+01 0.252E+01 -.283E+01 -.486E-03 0.306E-03 -.885E-03
0.513E+02 -.321E+02 0.513E+02 -.535E+02 0.342E+02 -.563E+02 0.214E+01 -.209E+01 0.484E+01 -.669E-03 -.650E-03 -.205E-03
0.245E+02 0.355E+02 0.366E+02 -.245E+02 -.354E+02 -.366E+02 0.578E-01 0.503E-02 -.184E-01 0.393E-03 -.457E-03 -.765E-03
-----------------------------------------------------------------------------------------------
0.606E+01 -.596E+02 0.325E+00 0.185E-12 0.142E-13 -.114E-12 -.608E+01 0.596E+02 -.279E+00 0.275E-01 0.329E-01 -.312E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24059 6.14053 4.96753 0.048244 0.011933 0.101584
5.81953 7.49696 4.26461 0.092123 0.045492 0.018468
5.86931 6.10801 6.48619 -0.067039 -0.128658 -0.090072
5.78417 4.76840 4.21347 -0.047572 0.020923 0.006000
3.62030 5.98365 4.90197 -0.001270 0.002412 -0.060858
5.20596 8.60477 3.62284 -0.101766 0.057827 -0.069563
6.08604 7.25766 7.30017 0.007292 0.160097 -0.055019
7.17247 4.57186 3.90260 -0.019930 0.027769 0.029010
2.62094 6.95242 5.19528 -0.101280 -0.143655 0.209728
5.65823 9.52819 4.01263 0.026648 0.039571 -0.041024
4.12183 8.64930 3.80910 0.013388 -0.013394 -0.034837
5.36872 8.55566 2.53533 0.032883 -0.003451 -0.018383
5.31177 8.03398 7.15988 0.004076 -0.074712 0.011886
7.06289 7.71924 7.07701 -0.002661 -0.062204 0.017347
6.06534 6.93236 8.34657 0.031748 -0.001302 0.112742
7.55729 5.40502 3.29926 0.045861 0.035541 -0.073213
7.24828 3.63844 3.33165 -0.007873 -0.038998 -0.020273
7.75388 4.49289 4.83005 0.057824 -0.044786 0.078523
2.99539 7.78756 5.80846 0.034357 0.019227 0.047113
1.80604 6.45868 5.75193 0.064790 0.036875 -0.057960
2.21508 7.36018 4.26114 -0.101552 0.040669 -0.113317
4.79965 3.85190 3.03818 -0.008292 0.012826 0.002118
-----------------------------------------------------------------------------------
total drift: 0.013433 0.024738 0.014712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9040990861 eV
energy without entropy= -115.8477495511 energy(sigma->0) = -115.88531591
d Force = 0.1372003E-02[ 0.367E-03, 0.238E-02] d Energy = 0.1389118E-02-0.171E-04
d Force = 0.8741620E-01[ 0.998E-01, 0.751E-01] d Ewald = 0.8739889E-01 0.173E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2392905E-02 (-0.8742359E-01)
number of electron 57.0000092 magnetization
augmentation part 3.0862693 magnetization
free energy = -0.115906499877E+03 energy without entropy= -0.115850149925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1471799E-02 (-0.1750747E-02)
number of electron 57.0000092 magnetization
augmentation part 3.0852877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
0.9883
free energy = -0.115907971676E+03 energy without entropy= -0.115851621909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1005720E-03 (-0.4149724E-04)
number of electron 57.0000092 magnetization
augmentation part 3.0854380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
0.9472 2.3275
free energy = -0.115907871104E+03 energy without entropy= -0.115851521376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2122496E-05 (-0.4164191E-04)
number of electron 57.0000092 magnetization
augmentation part 3.0858250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
2.3036 0.8442 0.8442
free energy = -0.115907868981E+03 energy without entropy= -0.115851519173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.4484482E-05 (-0.7132980E-05)
number of electron 57.0000092 magnetization
augmentation part 3.0858250 magnetization
free energy = -0.115907864497E+03 energy without entropy= -0.115851514688E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6215 2 -79.8331 3 -79.6323 4 -80.1984 5 -79.7891
6 -58.9842 7 -58.8813 8 -58.8764 9 -59.0889 10 -41.1685
11 -41.3388 12 -41.1757 13 -41.2426 14 -41.0897 15 -41.1387
16 -41.1517 17 -41.1392 18 -41.1757 19 -41.4561 20 -41.2591
21 -41.3166 22 -39.1717
E-fermi : -2.8847 XC(G=0): -2.5453 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2265 2.00000
2 -24.4640 2.00000
3 -24.3276 2.00000
4 -24.1687 2.00000
5 -16.8311 2.00000
6 -16.1845 2.00000
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8 -15.9229 2.00000
9 -12.7116 2.00000
10 -11.4799 2.00000
11 -11.3386 2.00000
12 -11.2039 2.00000
13 -10.3959 2.00000
14 -10.2819 2.00000
15 -10.1763 2.00000
16 -10.1214 2.00000
17 -10.0192 2.00000
18 -9.7982 2.00000
19 -9.7219 2.00000
20 -9.6627 2.00000
21 -7.5307 2.00000
22 -7.3247 2.00000
23 -7.0087 2.00000
24 -6.5588 2.00000
25 -6.4212 2.00000
26 -6.1404 2.00000
27 -5.8499 2.00000
28 -5.6481 2.00000
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34 1.1061 -0.00000
35 1.1850 -0.00000
36 1.3173 -0.00000
37 1.6911 -0.00000
38 1.8982 -0.00000
39 2.0766 -0.00000
40 2.1578 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2271 2.00000
2 -24.4643 2.00000
3 -24.3280 2.00000
4 -24.1691 2.00000
5 -16.8309 2.00000
6 -16.1845 2.00000
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24 -6.5592 2.00000
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26 -6.1412 2.00000
27 -5.8515 2.00000
28 -5.6490 2.00000
29 -2.8812 0.97038
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2269 2.00000
2 -24.4643 2.00000
3 -24.3281 2.00000
4 -24.1692 2.00000
5 -16.8311 2.00000
6 -16.1850 2.00000
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8 -15.9231 2.00000
9 -12.7121 2.00000
10 -11.4809 2.00000
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12 -11.2045 2.00000
13 -10.3944 2.00000
14 -10.2823 2.00000
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17 -10.0203 2.00000
18 -9.8003 2.00000
19 -9.7228 2.00000
20 -9.6602 2.00000
21 -7.5302 2.00000
22 -7.3266 2.00000
23 -7.0089 2.00000
24 -6.5600 2.00000
25 -6.4223 2.00000
26 -6.1419 2.00000
27 -5.8497 2.00000
28 -5.6488 2.00000
29 -2.8881 1.02910
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34 1.1758 -0.00000
35 1.2526 -0.00000
36 1.4675 -0.00000
37 1.4925 -0.00000
38 1.6639 -0.00000
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40 2.2234 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2270 2.00000
2 -24.4644 2.00000
3 -24.3280 2.00000
4 -24.1691 2.00000
5 -16.8312 2.00000
6 -16.1847 2.00000
7 -16.0150 2.00000
8 -15.9232 2.00000
9 -12.7117 2.00000
10 -11.4805 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.3279 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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4 -24.1691 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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38 2.0677 -0.00000
39 2.1777 -0.00000
40 2.2605 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.002 0.001 -0.011 -0.004 0.002
27.366 38.195 -0.008 -0.003 0.001 -0.016 -0.006 0.003
-0.006 -0.008 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.000
0.001 0.001 0.001 -0.000 4.347 0.001 -0.000 8.109
-0.011 -0.016 8.109 0.000 0.001 15.138 0.000 0.003
-0.004 -0.006 0.000 8.105 -0.000 0.000 15.130 -0.001
0.002 0.003 0.001 -0.000 8.109 0.003 -0.001 15.138
total augmentation occupancy for first ion, spin component: 1
12.942 -6.882 -0.022 -0.019 0.023 0.005 0.005 -0.014
-6.882 3.837 0.062 0.029 -0.025 -0.015 -0.006 0.013
-0.022 0.062 5.943 -0.070 0.295 -1.964 0.031 -0.137
-0.019 0.029 -0.070 5.661 0.244 0.031 -1.827 -0.095
0.023 -0.025 0.295 0.244 6.076 -0.136 -0.094 -2.002
0.005 -0.015 -1.964 0.031 -0.136 0.672 -0.012 0.055
0.005 -0.006 0.031 -1.827 -0.094 -0.012 0.615 0.036
-0.014 0.013 -0.137 -0.095 -2.002 0.055 0.036 0.685
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 791.51615 721.83975 283.38862 -323.00983 167.75377 -13.02656
Hartree 1473.75838 1423.38671 1125.92919 -217.02414 116.54600 -13.21052
E(xc) -233.60540 -233.53003 -234.06221 -0.21351 0.21611 0.06376
Local -2880.24216 -2758.92278 -2047.20444 526.51412 -277.18441 26.59252
n-local -116.55005 -117.49077 -120.98245 -3.39847 1.65916 0.36674
augment 21.79254 21.75256 23.51207 1.11460 -0.65893 -0.10010
Kinetic 928.03792 927.13748 953.84868 15.84093 -8.67641 -0.64671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0450765 -3.5795604 -3.3230129 -0.1763001 -0.3447131 0.0391355
in kB -4.8787526 -5.7350905 -5.3240559 -0.2824640 -0.5522915 0.0627020
external PRESSURE = -5.3126330 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+02 0.298E+02 0.870E-01 -.110E+02 -.273E+02 0.743E+00 0.399E+00 -.252E+01 -.756E+00 0.288E-02 0.527E-02 -.206E-02
-.168E+03 -.119E+03 0.841E+02 0.198E+03 0.117E+03 -.799E+02 -.300E+02 0.222E+01 -.409E+01 0.496E-02 0.221E-01 0.450E-02
-.759E+02 0.150E+03 -.204E+03 0.829E+02 -.182E+03 0.214E+03 -.700E+01 0.325E+02 -.963E+01 -.665E-02 0.406E-02 -.343E-03
0.499E+02 0.221E+03 0.880E+02 -.737E+02 -.242E+03 -.926E+02 0.238E+02 0.212E+02 0.462E+01 0.241E-02 0.985E-02 -.458E-02
0.191E+03 0.163E+03 0.339E+02 -.198E+03 -.195E+03 -.443E+02 0.723E+01 0.317E+02 0.103E+02 0.353E-02 -.195E-02 -.922E-02
0.360E+02 -.184E+03 0.120E+03 -.387E+02 0.190E+03 -.124E+03 0.266E+01 -.575E+01 0.339E+01 0.110E-01 -.453E-02 -.114E-02
-.580E+02 -.122E+03 -.175E+03 0.595E+02 0.127E+03 0.179E+03 -.149E+01 -.507E+01 -.413E+01 0.412E-02 0.101E-01 0.695E-02
-.186E+03 0.947E+02 0.728E+02 0.193E+03 -.961E+02 -.746E+02 -.715E+01 0.143E+01 0.182E+01 0.419E-02 0.408E-03 -.862E-03
0.193E+03 -.858E+02 -.391E+02 -.198E+03 0.900E+02 0.404E+02 0.540E+01 -.419E+01 -.122E+01 -.102E-01 -.525E-02 0.862E-02
-.235E+02 -.735E+02 -.698E+01 0.258E+02 0.783E+02 0.891E+01 -.232E+01 -.479E+01 -.198E+01 0.809E-03 -.173E-02 -.670E-03
0.633E+02 -.381E+02 0.129E+02 -.689E+02 0.384E+02 -.120E+02 0.555E+01 -.308E+00 -.894E+00 0.211E-02 0.270E-03 -.571E-03
-.655E+01 -.204E+02 0.775E+02 0.742E+01 0.202E+02 -.831E+02 -.847E+00 0.235E+00 0.557E+01 0.936E-03 0.195E-03 0.140E-02
0.345E+02 -.629E+02 -.272E+02 -.384E+02 0.668E+02 0.265E+02 0.384E+01 -.395E+01 0.625E+00 0.113E-02 0.226E-03 0.816E-03
-.673E+02 -.416E+02 -.152E+02 0.723E+02 0.439E+02 0.141E+02 -.498E+01 -.235E+01 0.114E+01 0.539E-04 0.572E-03 0.969E-03
-.618E+01 0.636E+01 -.771E+02 0.610E+01 -.808E+01 0.826E+02 0.104E+00 0.173E+01 -.545E+01 0.739E-03 0.132E-02 0.181E-03
-.512E+02 -.285E+02 0.504E+02 0.532E+02 0.328E+02 -.536E+02 -.204E+01 -.427E+01 0.313E+01 0.489E-03 0.151E-02 -.764E-03
-.263E+02 0.640E+02 0.419E+02 0.267E+02 -.689E+02 -.449E+02 -.389E+00 0.488E+01 0.299E+01 0.505E-03 -.884E-03 -.674E-03
-.607E+02 0.248E+02 -.426E+02 0.637E+02 -.253E+02 0.474E+02 -.302E+01 0.437E+00 -.480E+01 0.103E-02 0.126E-03 0.103E-02
0.165E+02 -.605E+02 -.442E+02 -.147E+02 0.647E+02 0.474E+02 -.179E+01 -.424E+01 -.312E+01 -.774E-03 0.133E-04 0.187E-02
0.652E+02 0.201E+02 -.372E+02 -.694E+02 -.227E+02 0.401E+02 0.419E+01 0.257E+01 -.287E+01 -.727E-03 0.357E-03 0.523E-03
0.512E+02 -.321E+02 0.511E+02 -.535E+02 0.342E+02 -.560E+02 0.214E+01 -.209E+01 0.481E+01 -.182E-02 -.363E-03 0.284E-04
0.244E+02 0.354E+02 0.365E+02 -.245E+02 -.354E+02 -.365E+02 0.577E-01 0.366E-02 -.194E-01 0.198E-03 -.714E-03 -.791E-03
-----------------------------------------------------------------------------------------------
0.566E+01 -.594E+02 0.542E+00 0.249E-13 0.178E-12 0.711E-13 -.567E+01 0.594E+02 -.536E+00 0.210E-01 0.409E-01 0.520E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24162 6.14458 4.96723 -0.006573 -0.029168 0.071221
5.81915 7.50233 4.26721 0.130884 0.011093 0.035815
5.86598 6.10897 6.48611 -0.029256 -0.054072 -0.012943
5.78396 4.77225 4.21100 -0.063273 0.049617 0.012519
3.62119 5.98410 4.89751 -0.047608 0.038843 -0.043715
5.20844 8.60627 3.61924 -0.069519 0.085994 -0.066692
6.08684 7.26086 7.30225 -0.015876 -0.014393 -0.040012
7.17107 4.57297 3.90255 0.032288 0.010281 0.021585
2.61635 6.94815 5.19875 0.061959 -0.060739 0.079185
5.66121 9.53082 4.00645 0.012666 0.040469 -0.040089
4.12531 8.64954 3.80422 -0.028755 0.004346 -0.041529
5.37567 8.55413 2.53289 0.022659 -0.009030 -0.032303
5.31228 8.03379 7.16383 -0.027053 -0.020198 0.005286
7.06360 7.71770 7.07878 0.035403 -0.030524 -0.001379
6.06762 6.93145 8.34861 0.028924 0.014105 0.076240
7.56116 5.40454 3.29794 0.026293 0.006642 -0.047297
7.24505 3.63768 3.33289 -0.003571 -0.015502 -0.012699
7.75168 4.49159 4.83163 0.042349 -0.035297 0.049093
2.99325 7.78352 5.81201 0.007603 -0.003582 0.032896
1.80748 6.45199 5.75358 -0.019495 -0.025655 0.008459
2.20790 7.35809 4.26447 -0.084292 0.021660 -0.058115
4.79687 3.85232 3.03671 -0.005758 0.015110 0.004473
-----------------------------------------------------------------------------------
total drift: 0.014750 0.016908 0.011758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9078644970 eV
energy without entropy= -115.8515146878 energy(sigma->0) = -115.88908123
d Force = 0.3728226E-02[ 0.250E-02, 0.495E-02] d Energy = 0.3765411E-02-0.372E-04
d Force = 0.1713638E+01[ 0.173E+01, 0.170E+01] d Ewald = 0.1713644E+01-0.616E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003765 1 .order -0.003728 -0.004953 -0.002504
(g-gl).g = 0.128E-01 g.g = 0.132E-01 gl.gl = 0.113E-01
g(Force) = 0.132E-01 g(Stress)= 0.000E+00 ortho = 0.901E-03
gamma = 1.13395
trial = 0.34778
opt step = 0.70336 (harmonic = 0.70336) maximal distance =0.01404665
next E = -115.909107 (d E = -0.00501)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7876906E-04 (-0.9144121E-01)
number of electron 57.0000100 magnetization
augmentation part 3.0857965 magnetization
free energy = -0.115907790212E+03 energy without entropy= -0.115851440013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1532976E-02 (-0.1828086E-02)
number of electron 57.0000100 magnetization
augmentation part 3.0848001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9958
0.9958
free energy = -0.115909323188E+03 energy without entropy= -0.115852973186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1052258E-03 (-0.4328758E-04)
number of electron 57.0000100 magnetization
augmentation part 3.0849462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
0.9478 2.3298
free energy = -0.115909217962E+03 energy without entropy= -0.115852868004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4688608E-05 (-0.4101830E-04)
number of electron 57.0000100 magnetization
augmentation part 3.0853222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
2.3072 0.8646 0.8646
free energy = -0.115909213274E+03 energy without entropy= -0.115852863236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3125290E-05 (-0.7125524E-05)
number of electron 57.0000100 magnetization
augmentation part 3.0853222 magnetization
free energy = -0.115909210148E+03 energy without entropy= -0.115852860115E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6128 2 -79.8364 3 -79.6286 4 -80.1904 5 -79.7699
6 -58.9819 7 -58.8862 8 -58.8737 9 -59.0858 10 -41.1635
11 -41.3466 12 -41.1778 13 -41.2749 14 -41.1205 15 -41.1367
16 -41.1368 17 -41.1246 18 -41.1596 19 -41.4467 20 -41.3021
21 -41.2985 22 -39.1703
E-fermi : -2.8890 XC(G=0): -2.5494 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.4632 2.00000
3 -24.3084 2.00000
4 -24.1529 2.00000
5 -16.8276 2.00000
6 -16.1853 2.00000
7 -16.0233 2.00000
8 -15.9159 2.00000
9 -12.7012 2.00000
10 -11.4765 2.00000
11 -11.3264 2.00000
12 -11.1954 2.00000
13 -10.3973 2.00000
14 -10.2713 2.00000
15 -10.1726 2.00000
16 -10.1219 2.00000
17 -10.0153 2.00000
18 -9.7959 2.00000
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20 -9.6724 2.00000
21 -7.5201 2.00000
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24 -6.5605 2.00000
25 -6.4175 2.00000
26 -6.1419 2.00000
27 -5.8469 2.00000
28 -5.6492 2.00000
29 -2.8835 0.95346
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31 0.7327 -0.00000
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33 0.9460 -0.00000
34 1.1053 -0.00000
35 1.1784 -0.00000
36 1.3139 -0.00000
37 1.6918 -0.00000
38 1.8918 -0.00000
39 2.0767 -0.00000
40 2.1551 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4635 2.00000
3 -24.3088 2.00000
4 -24.1532 2.00000
5 -16.8274 2.00000
6 -16.1853 2.00000
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15 -10.1738 2.00000
16 -10.1221 2.00000
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18 -9.7974 2.00000
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20 -9.6726 2.00000
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24 -6.5609 2.00000
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27 -5.8485 2.00000
28 -5.6501 2.00000
29 -2.8855 0.97043
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37 1.6523 -0.00000
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39 1.7216 -0.00000
40 2.0476 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2188 2.00000
2 -24.4635 2.00000
3 -24.3089 2.00000
4 -24.1533 2.00000
5 -16.8276 2.00000
6 -16.1858 2.00000
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17 -10.0164 2.00000
18 -9.7979 2.00000
19 -9.7233 2.00000
20 -9.6698 2.00000
21 -7.5196 2.00000
22 -7.3184 2.00000
23 -7.0047 2.00000
24 -6.5617 2.00000
25 -6.4186 2.00000
26 -6.1435 2.00000
27 -5.8467 2.00000
28 -5.6499 2.00000
29 -2.8925 1.02912
30 -0.1509 -0.00000
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32 0.8876 -0.00000
33 1.0335 -0.00000
34 1.1738 -0.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.002 0.001 -0.011 -0.004 0.002
27.364 38.193 -0.008 -0.003 0.002 -0.015 -0.006 0.003
-0.006 -0.008 4.347 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.000
0.001 0.002 0.001 -0.000 4.346 0.001 -0.000 8.109
-0.011 -0.015 8.109 0.000 0.001 15.138 0.000 0.003
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0.002 0.003 0.001 -0.000 8.109 0.003 -0.001 15.137
total augmentation occupancy for first ion, spin component: 1
12.950 -6.887 -0.014 -0.006 0.029 0.002 -0.001 -0.017
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-0.014 0.057 5.949 -0.076 0.304 -1.967 0.033 -0.140
-0.006 0.022 -0.076 5.679 0.254 0.033 -1.834 -0.098
0.029 -0.029 0.304 0.254 6.061 -0.140 -0.098 -1.996
0.002 -0.013 -1.967 0.033 -0.140 0.673 -0.013 0.056
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-0.017 0.014 -0.140 -0.098 -1.996 0.056 0.037 0.683
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 791.42366 717.96946 285.56270 -320.39373 166.79659 -13.00039
Hartree 1473.18632 1421.11366 1127.21090 -215.52324 116.51395 -13.15567
E(xc) -233.59600 -233.53114 -234.05611 -0.21116 0.21365 0.06354
Local -2879.35265 -2753.07114 -2050.60751 522.57492 -276.38035 26.42805
n-local -116.58819 -117.46894 -120.89220 -3.36735 1.66175 0.38798
augment 21.79076 21.76262 23.49763 1.10399 -0.65641 -0.09898
Kinetic 927.94521 927.34277 953.63405 15.61464 -8.60204 -0.64231
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9433560 -3.6351767 -3.4030112 -0.2019352 -0.4528609 -0.0177833
in kB -4.7157782 -5.8241977 -5.4522274 -0.3235360 -0.7255635 -0.0284919
external PRESSURE = -5.3307345 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+02 0.294E+02 0.212E+00 -.107E+02 -.269E+02 0.666E+00 0.375E+00 -.252E+01 -.834E+00 0.290E-02 0.531E-02 -.902E-04
-.168E+03 -.120E+03 0.826E+02 0.198E+03 0.117E+03 -.781E+02 -.299E+02 0.211E+01 -.437E+01 0.467E-02 0.229E-01 0.662E-02
-.752E+02 0.149E+03 -.205E+03 0.821E+02 -.182E+03 0.214E+03 -.683E+01 0.325E+02 -.982E+01 -.629E-02 0.521E-02 0.233E-02
0.499E+02 0.221E+03 0.886E+02 -.739E+02 -.242E+03 -.932E+02 0.239E+02 0.211E+02 0.468E+01 0.234E-02 0.107E-01 -.305E-02
0.190E+03 0.163E+03 0.352E+02 -.198E+03 -.194E+03 -.459E+02 0.712E+01 0.315E+02 0.106E+02 0.358E-02 -.125E-02 -.770E-02
0.360E+02 -.184E+03 0.121E+03 -.388E+02 0.190E+03 -.124E+03 0.269E+01 -.573E+01 0.342E+01 0.109E-01 -.374E-02 -.113E-02
-.581E+02 -.121E+03 -.175E+03 0.596E+02 0.126E+03 0.179E+03 -.151E+01 -.514E+01 -.409E+01 0.446E-02 0.986E-02 0.752E-02
-.186E+03 0.947E+02 0.727E+02 0.193E+03 -.962E+02 -.745E+02 -.712E+01 0.143E+01 0.180E+01 0.410E-02 0.653E-03 -.362E-04
0.192E+03 -.850E+02 -.395E+02 -.198E+03 0.891E+02 0.408E+02 0.547E+01 -.409E+01 -.132E+01 -.101E-01 -.513E-02 0.988E-02
-.235E+02 -.735E+02 -.678E+01 0.258E+02 0.783E+02 0.870E+01 -.232E+01 -.479E+01 -.196E+01 0.843E-03 -.169E-02 -.512E-03
0.635E+02 -.380E+02 0.130E+02 -.691E+02 0.383E+02 -.121E+02 0.557E+01 -.298E+00 -.895E+00 0.207E-02 0.344E-03 -.459E-03
-.683E+01 -.203E+02 0.775E+02 0.771E+01 0.200E+02 -.831E+02 -.874E+00 0.249E+00 0.557E+01 0.963E-03 0.289E-03 0.117E-02
0.347E+02 -.628E+02 -.272E+02 -.386E+02 0.668E+02 0.266E+02 0.389E+01 -.397E+01 0.623E+00 0.120E-02 0.265E-03 0.107E-02
-.675E+02 -.414E+02 -.152E+02 0.726E+02 0.437E+02 0.140E+02 -.502E+01 -.234E+01 0.115E+01 0.121E-03 0.608E-03 0.124E-02
-.629E+01 0.656E+01 -.770E+02 0.622E+01 -.827E+01 0.824E+02 0.950E-01 0.174E+01 -.542E+01 0.831E-03 0.145E-02 0.895E-04
-.513E+02 -.283E+02 0.503E+02 0.533E+02 0.325E+02 -.535E+02 -.206E+01 -.424E+01 0.312E+01 0.579E-03 0.166E-02 -.772E-03
-.262E+02 0.641E+02 0.417E+02 0.266E+02 -.690E+02 -.447E+02 -.377E+00 0.488E+01 0.297E+01 0.544E-03 -.976E-03 -.658E-03
-.605E+02 0.249E+02 -.426E+02 0.636E+02 -.254E+02 0.474E+02 -.300E+01 0.450E+00 -.479E+01 0.108E-02 0.208E-03 0.143E-02
0.165E+02 -.603E+02 -.442E+02 -.147E+02 0.645E+02 0.473E+02 -.180E+01 -.423E+01 -.310E+01 -.758E-03 0.570E-04 0.222E-02
0.652E+02 0.205E+02 -.374E+02 -.695E+02 -.232E+02 0.404E+02 0.422E+01 0.262E+01 -.290E+01 -.762E-03 0.461E-03 0.849E-03
0.512E+02 -.321E+02 0.508E+02 -.534E+02 0.342E+02 -.556E+02 0.213E+01 -.208E+01 0.478E+01 -.185E-02 -.295E-03 0.268E-03
0.244E+02 0.354E+02 0.364E+02 -.245E+02 -.354E+02 -.364E+02 0.576E-01 0.226E-02 -.204E-01 0.225E-03 -.700E-03 -.763E-03
-----------------------------------------------------------------------------------------------
0.524E+01 -.592E+02 0.781E+00 0.139E-12 0.156E-12 0.107E-12 -.525E+01 0.592E+02 -.787E+00 0.216E-01 0.462E-01 0.195E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24268 6.14873 4.96691 -0.064432 -0.060905 0.042114
5.81875 7.50783 4.26986 0.170292 -0.023067 0.054427
5.86258 6.10995 6.48602 0.009576 0.021860 0.064381
5.78374 4.77620 4.20848 -0.081092 0.079041 0.019410
3.62211 5.98456 4.89295 -0.095811 0.073886 -0.024448
5.21097 8.60780 3.61555 -0.034172 0.114871 -0.065112
6.08766 7.26413 7.30438 -0.039344 -0.192115 -0.025062
7.16965 4.57409 3.90250 0.086560 -0.007087 0.013759
2.61166 6.94378 5.20230 0.228460 0.024724 -0.053993
5.66426 9.53351 4.00013 -0.001542 0.040305 -0.039754
4.12888 8.64979 3.79924 -0.071234 0.021650 -0.049027
5.38277 8.55258 2.53039 0.012369 -0.015638 -0.045660
5.31281 8.03359 7.16787 -0.059883 0.035806 -0.001944
7.06433 7.71613 7.08059 0.075226 0.001443 -0.021037
6.06995 6.93053 8.35069 0.026010 0.029631 0.039317
7.56513 5.40405 3.29659 0.006412 -0.022711 -0.021525
7.24174 3.63690 3.33416 0.001289 0.006782 -0.005933
7.74943 4.49026 4.83324 0.027604 -0.026276 0.020043
2.99106 7.77938 5.81565 -0.019552 -0.027605 0.018793
1.80895 6.44515 5.75527 -0.106749 -0.092621 0.077457
2.20057 7.35595 4.26788 -0.067007 0.001290 -0.002900
4.79403 3.85276 3.03521 -0.002979 0.016739 0.006695
-----------------------------------------------------------------------------------
total drift: 0.012197 0.024585 0.013948
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9092101482 eV
energy without entropy= -115.8528601149 energy(sigma->0) = -115.89042680
d Force = 0.1320237E-02[ 0.805E-04, 0.256E-02] d Energy = 0.1345651E-02-0.254E-04
d Force = 0.1788707E+01[ 0.181E+01, 0.177E+01] d Ewald = 0.1788714E+01-0.711E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1906566E-02 (-0.9770123E-01)
number of electron 57.0000108 magnetization
augmentation part 3.0842779 magnetization
free energy = -0.115911119839E+03 energy without entropy= -0.115854770892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1707582E-02 (-0.1998524E-02)
number of electron 57.0000108 magnetization
augmentation part 3.0837733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0043
1.0043
free energy = -0.115912827421E+03 energy without entropy= -0.115856478595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7335051E-04 (-0.4691297E-04)
number of electron 57.0000108 magnetization
augmentation part 3.0837043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
0.9651 2.3507
free energy = -0.115912754071E+03 energy without entropy= -0.115856405112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5924111E-05 (-0.3182279E-04)
number of electron 57.0000108 magnetization
augmentation part 3.0839816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
2.3596 0.8827 0.8827
free energy = -0.115912748146E+03 energy without entropy= -0.115856399016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2913438E-05 (-0.6838190E-05)
number of electron 57.0000108 magnetization
augmentation part 3.0839816 magnetization
free energy = -0.115912751060E+03 energy without entropy= -0.115856401970E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6098 2 -79.8234 3 -79.6345 4 -80.1851 5 -79.7674
6 -58.9814 7 -58.8922 8 -58.8787 9 -59.0843 10 -41.1688
11 -41.3558 12 -41.1850 13 -41.2748 14 -41.1163 15 -41.1292
16 -41.1312 17 -41.1181 18 -41.1557 19 -41.4437 20 -41.2828
21 -41.2653 22 -39.1730
E-fermi : -2.8964 XC(G=0): -2.5482 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2093 2.00000
2 -24.4467 2.00000
3 -24.3051 2.00000
4 -24.1518 2.00000
5 -16.8196 2.00000
6 -16.1821 2.00000
7 -16.0189 2.00000
8 -15.9094 2.00000
9 -12.6919 2.00000
10 -11.4664 2.00000
11 -11.3200 2.00000
12 -11.1903 2.00000
13 -10.3888 2.00000
14 -10.2649 2.00000
15 -10.1658 2.00000
16 -10.1196 2.00000
17 -10.0074 2.00000
18 -9.7912 2.00000
19 -9.7235 2.00000
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22 -7.3125 2.00000
23 -6.9994 2.00000
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34 1.1076 -0.00000
35 1.1788 -0.00000
36 1.3112 -0.00000
37 1.6937 -0.00000
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39 2.0764 -0.00000
40 2.1555 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4470 2.00000
3 -24.3055 2.00000
4 -24.1521 2.00000
5 -16.8194 2.00000
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26 -6.1402 2.00000
27 -5.8454 2.00000
28 -5.6504 2.00000
29 -2.8929 0.97021
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2097 2.00000
2 -24.4470 2.00000
3 -24.3056 2.00000
4 -24.1523 2.00000
5 -16.8196 2.00000
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14 -10.2652 2.00000
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18 -9.7932 2.00000
19 -9.7246 2.00000
20 -9.6672 2.00000
21 -7.5157 2.00000
22 -7.3145 2.00000
23 -6.9995 2.00000
24 -6.5599 2.00000
25 -6.4197 2.00000
26 -6.1411 2.00000
27 -5.8436 2.00000
28 -5.6501 2.00000
29 -2.8999 1.02937
30 -0.1478 -0.00000
31 0.3326 -0.00000
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39 1.7313 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2096 2.00000
2 -24.4472 2.00000
3 -24.3054 2.00000
4 -24.1522 2.00000
5 -16.8193 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2097 2.00000
2 -24.4472 2.00000
3 -24.3054 2.00000
4 -24.1521 2.00000
5 -16.8195 2.00000
6 -16.1825 2.00000
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9 -12.6922 2.00000
10 -11.4675 2.00000
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14 -10.2648 2.00000
15 -10.1648 2.00000
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25 -6.4202 2.00000
26 -6.1412 2.00000
27 -5.8447 2.00000
28 -5.6505 2.00000
29 -2.8998 1.02901
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32 0.5330 -0.00000
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35 1.3545 -0.00000
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37 1.7165 -0.00000
38 1.7721 -0.00000
39 1.9380 -0.00000
40 2.1123 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2098 2.00000
2 -24.4471 2.00000
3 -24.3054 2.00000
4 -24.1522 2.00000
5 -16.8193 2.00000
6 -16.1820 2.00000
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8 -15.9103 2.00000
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10 -11.4665 2.00000
11 -11.3198 2.00000
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14 -10.2653 2.00000
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16 -10.1199 2.00000
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19 -9.7275 2.00000
20 -9.6693 2.00000
21 -7.5202 2.00000
22 -7.3092 2.00000
23 -6.9986 2.00000
24 -6.5575 2.00000
25 -6.4208 2.00000
26 -6.1401 2.00000
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28 -5.6510 2.00000
29 -2.8935 0.97572
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36 1.4739 -0.00000
37 1.7782 -0.00000
38 1.8019 -0.00000
39 1.9620 -0.00000
40 2.1791 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2096 2.00000
2 -24.4466 2.00000
3 -24.3051 2.00000
4 -24.1518 2.00000
5 -16.8190 2.00000
6 -16.1820 2.00000
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12 -11.1899 2.00000
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19 -9.7273 2.00000
20 -9.6654 2.00000
21 -7.5183 2.00000
22 -7.3101 2.00000
23 -6.9973 2.00000
24 -6.5567 2.00000
25 -6.4200 2.00000
26 -6.1401 2.00000
27 -5.8446 2.00000
28 -5.6495 2.00000
29 -2.9007 1.03656
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32 0.4887 -0.00000
33 0.7097 -0.00000
34 0.8034 -0.00000
35 0.9351 -0.00000
36 1.2046 -0.00000
37 1.3478 -0.00000
38 2.0693 -0.00000
39 2.1752 -0.00000
40 2.2620 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.002 0.001 -0.011 -0.004 0.002
27.364 38.192 -0.008 -0.003 0.002 -0.015 -0.006 0.003
-0.006 -0.008 4.346 0.000 0.001 8.109 0.000 0.001
-0.002 -0.003 0.000 4.344 -0.000 0.000 8.105 -0.000
0.001 0.002 0.001 -0.000 4.346 0.001 -0.000 8.109
-0.011 -0.015 8.109 0.000 0.001 15.137 0.000 0.003
-0.004 -0.006 0.000 8.105 -0.000 0.000 15.130 -0.000
0.002 0.003 0.001 -0.000 8.109 0.003 -0.000 15.137
total augmentation occupancy for first ion, spin component: 1
12.943 -6.883 -0.034 0.001 0.037 0.010 -0.003 -0.020
-6.883 3.838 0.069 0.017 -0.033 -0.018 -0.002 0.016
-0.034 0.069 5.946 -0.063 0.303 -1.965 0.028 -0.140
0.001 0.017 -0.063 5.688 0.261 0.028 -1.837 -0.101
0.037 -0.033 0.303 0.261 6.046 -0.140 -0.101 -1.990
0.010 -0.018 -1.965 0.028 -0.140 0.673 -0.011 0.056
-0.003 -0.002 0.028 -1.837 -0.101 -0.011 0.619 0.039
-0.020 0.016 -0.140 -0.101 -1.990 0.056 0.039 0.681
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 790.94799 713.42553 288.05886 -318.19550 167.75542 -12.51955
Hartree 1472.66174 1417.96840 1128.60813 -214.04027 116.65159 -12.93410
E(xc) -233.55779 -233.50234 -234.01873 -0.20871 0.21490 0.06446
Local -2878.29187 -2745.65305 -2054.40278 518.97852 -277.30306 25.75735
n-local -116.53419 -117.42993 -120.77684 -3.35031 1.66402 0.40101
augment 21.78493 21.77587 23.48267 1.09655 -0.65984 -0.10142
Kinetic 927.61050 927.45839 953.23868 15.44634 -8.63727 -0.69990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1311669 -3.7096046 -3.5624694 -0.2733890 -0.3142436 -0.0321319
in kB -5.0166847 -5.9434444 -5.7077076 -0.4380176 -0.5034740 -0.0514810
external PRESSURE = -5.5559456 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+02 0.288E+02 0.100E+00 -.107E+02 -.263E+02 0.748E+00 0.316E+00 -.244E+01 -.842E+00 0.107E-03 -.899E-03 -.360E-04
-.168E+03 -.121E+03 0.812E+02 0.198E+03 0.119E+03 -.766E+02 -.299E+02 0.191E+01 -.460E+01 0.170E-01 0.177E-01 0.807E-02
-.744E+02 0.149E+03 -.205E+03 0.811E+02 -.182E+03 0.214E+03 -.669E+01 0.325E+02 -.984E+01 -.675E-02 -.192E-02 0.455E-02
0.494E+02 0.220E+03 0.894E+02 -.733E+02 -.241E+03 -.943E+02 0.239E+02 0.210E+02 0.486E+01 -.722E-02 0.144E-01 -.172E-02
0.190E+03 0.162E+03 0.368E+02 -.197E+03 -.193E+03 -.478E+02 0.697E+01 0.315E+02 0.110E+02 -.352E-02 -.469E-02 -.109E-01
0.360E+02 -.184E+03 0.121E+03 -.387E+02 0.189E+03 -.125E+03 0.272E+01 -.573E+01 0.346E+01 0.999E-02 0.170E-02 -.576E-02
-.583E+02 -.121E+03 -.175E+03 0.598E+02 0.126E+03 0.179E+03 -.151E+01 -.516E+01 -.407E+01 0.300E-02 0.228E-02 0.741E-02
-.186E+03 0.948E+02 0.724E+02 0.193E+03 -.962E+02 -.741E+02 -.712E+01 0.144E+01 0.178E+01 0.644E-02 -.218E-02 -.790E-03
0.193E+03 -.849E+02 -.402E+02 -.198E+03 0.890E+02 0.415E+02 0.543E+01 -.406E+01 -.139E+01 -.917E-03 -.100E-01 0.628E-02
-.236E+02 -.735E+02 -.662E+01 0.259E+02 0.783E+02 0.853E+01 -.234E+01 -.479E+01 -.195E+01 0.908E-03 -.271E-03 -.112E-02
0.636E+02 -.378E+02 0.131E+02 -.693E+02 0.381E+02 -.122E+02 0.558E+01 -.280E+00 -.895E+00 0.119E-02 0.898E-03 -.100E-02
-.712E+01 -.200E+02 0.775E+02 0.803E+01 0.197E+02 -.831E+02 -.906E+00 0.276E+00 0.557E+01 0.980E-03 0.819E-03 0.328E-03
0.347E+02 -.628E+02 -.273E+02 -.386E+02 0.668E+02 0.267E+02 0.389E+01 -.396E+01 0.612E+00 0.615E-04 0.488E-03 0.113E-02
-.675E+02 -.412E+02 -.152E+02 0.725E+02 0.435E+02 0.140E+02 -.501E+01 -.232E+01 0.114E+01 0.974E-03 0.212E-03 0.112E-02
-.644E+01 0.660E+01 -.768E+02 0.638E+01 -.831E+01 0.822E+02 0.802E-01 0.174E+01 -.541E+01 0.593E-03 0.626E-04 0.100E-02
-.513E+02 -.281E+02 0.503E+02 0.534E+02 0.323E+02 -.534E+02 -.207E+01 -.421E+01 0.312E+01 0.783E-03 0.894E-03 -.107E-02
-.260E+02 0.641E+02 0.416E+02 0.264E+02 -.690E+02 -.446E+02 -.359E+00 0.487E+01 0.296E+01 0.683E-03 -.141E-02 -.867E-03
-.603E+02 0.251E+02 -.426E+02 0.633E+02 -.256E+02 0.474E+02 -.299E+01 0.465E+00 -.479E+01 0.115E-02 -.449E-03 0.137E-02
0.165E+02 -.603E+02 -.443E+02 -.147E+02 0.645E+02 0.474E+02 -.179E+01 -.423E+01 -.311E+01 0.104E-04 -.697E-04 0.204E-02
0.650E+02 0.208E+02 -.374E+02 -.692E+02 -.235E+02 0.403E+02 0.420E+01 0.263E+01 -.288E+01 -.550E-03 -.102E-02 0.107E-02
0.513E+02 -.321E+02 0.505E+02 -.535E+02 0.341E+02 -.552E+02 0.215E+01 -.207E+01 0.473E+01 -.113E-02 -.563E-03 -.846E-03
0.243E+02 0.354E+02 0.363E+02 -.244E+02 -.353E+02 -.363E+02 0.571E-01 0.848E-03 -.211E-01 0.136E-03 -.863E-03 -.629E-03
-----------------------------------------------------------------------------------------------
0.532E+01 -.591E+02 0.560E+00 0.746E-13 0.121E-12 0.121E-12 -.533E+01 0.591E+02 -.556E+00 0.239E-01 0.151E-01 0.965E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24271 6.15185 4.96727 -0.087276 -0.031143 0.006009
5.82102 7.51286 4.27332 0.134547 -0.002255 0.043235
5.85940 6.11125 6.48693 0.017484 0.023623 0.084794
5.78226 4.78130 4.20630 -0.020154 0.054318 0.000726
3.62151 5.98616 4.88809 -0.041547 0.056232 -0.020677
5.21292 8.61109 3.61092 0.023973 0.045594 -0.021112
6.08785 7.26434 7.30608 -0.023995 -0.192439 0.001902
7.16961 4.57509 3.90267 0.065207 -0.015004 0.008998
2.61062 6.93988 5.20494 0.123675 0.050690 -0.109250
5.66723 9.53678 3.99331 -0.013321 0.052521 -0.035845
4.13126 8.65037 3.79359 -0.087913 0.035842 -0.056056
5.38993 8.55081 2.52722 0.000945 -0.018783 -0.054081
5.31239 8.03395 7.17180 -0.041980 0.035366 0.000228
7.06621 7.71461 7.08203 0.043531 -0.001845 -0.024440
6.07264 6.93008 8.35335 0.019504 0.033487 0.006064
7.56912 5.40322 3.29493 -0.010284 -0.044566 0.006514
7.23852 3.63624 3.33531 0.001915 0.027532 0.003671
7.74765 4.48854 4.83514 0.013808 -0.014229 -0.002642
2.98861 7.77490 5.81951 -0.018535 -0.020274 0.021201
1.80872 6.43700 5.75813 -0.068779 -0.074167 0.063947
2.19233 7.35388 4.27118 -0.029754 -0.019022 0.067902
4.79120 3.85345 3.03384 -0.001053 0.018521 0.008913
-----------------------------------------------------------------------------------
total drift: 0.013023 0.014264 0.012902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9127510598 eV
energy without entropy= -115.8564019697 energy(sigma->0) = -115.89396803
d Force = 0.3505287E-02[ 0.288E-02, 0.413E-02] d Energy = 0.3540912E-02-0.356E-04
d Force = 0.2523413E+01[ 0.254E+01, 0.250E+01] d Ewald = 0.2523423E+01-0.106E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003541 1 .order -0.003505 -0.004126 -0.002885
(g-gl).g = 0.143E-01 g.g = 0.125E-01 gl.gl = 0.132E-01
g(Force) = 0.125E-01 g(Stress)= 0.000E+00 ortho = 0.226E-03
gamma = 1.07871
trial = 0.32337
opt step = 1.07534 (harmonic = 1.07534) maximal distance =0.02380719
next E = -115.916070 (d E = -0.00686)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5211971E-02 (-0.5278532E+00)
number of electron 57.0000097 magnetization
augmentation part 3.0815966 magnetization
free energy = -0.115907536176E+03 energy without entropy= -0.115851189613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9219125E-02 (-0.1081151E-01)
number of electron 57.0000097 magnetization
augmentation part 3.0810496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
1.0005
free energy = -0.115916755301E+03 energy without entropy= -0.115860408915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.4441497E-03 (-0.2603993E-03)
number of electron 57.0000097 magnetization
augmentation part 3.0805568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
0.9655 2.3190
free energy = -0.115916311151E+03 energy without entropy= -0.115859964506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1032244E-03 (-0.1678982E-03)
number of electron 57.0000097 magnetization
augmentation part 3.0810028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.3537 0.8946 0.8946
free energy = -0.115916207927E+03 energy without entropy= -0.115859860921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1466434E-04 (-0.3681156E-04)
number of electron 57.0000097 magnetization
augmentation part 3.0808455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
2.4694 0.8604 1.0523 1.0523
free energy = -0.115916222591E+03 energy without entropy= -0.115859875656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3330962E-05 (-0.8691067E-05)
number of electron 57.0000097 magnetization
augmentation part 3.0808455 magnetization
free energy = -0.115916219260E+03 energy without entropy= -0.115859872347E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6037 2 -79.7963 3 -79.6442 4 -80.1699 5 -79.7675
6 -58.9807 7 -58.9028 8 -58.8908 9 -59.0796 10 -41.1821
11 -41.3778 12 -41.2006 13 -41.2722 14 -41.1040 15 -41.1106
16 -41.1205 17 -41.1060 18 -41.1498 19 -41.4383 20 -41.2364
21 -41.1888 22 -39.1817
E-fermi : -2.9156 XC(G=0): -2.5468 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1894 2.00000
2 -24.4121 2.00000
3 -24.2986 2.00000
4 -24.1427 2.00000
5 -16.8012 2.00000
6 -16.1755 2.00000
7 -16.0078 2.00000
8 -15.8929 2.00000
9 -12.6712 2.00000
10 -11.4446 2.00000
11 -11.3043 2.00000
12 -11.1772 2.00000
13 -10.3702 2.00000
14 -10.2506 2.00000
15 -10.1493 2.00000
16 -10.1144 2.00000
17 -9.9885 2.00000
18 -9.7798 2.00000
19 -9.7240 2.00000
20 -9.6620 2.00000
21 -7.5090 2.00000
22 -7.3046 2.00000
23 -6.9877 2.00000
24 -6.5547 2.00000
25 -6.4211 2.00000
26 -6.1353 2.00000
27 -5.8377 2.00000
28 -5.6496 2.00000
29 -2.9100 0.95282
30 -0.2801 -0.00000
31 0.7260 -0.00000
32 0.8237 -0.00000
33 0.9423 -0.00000
34 1.1130 -0.00000
35 1.1766 -0.00000
36 1.3016 -0.00000
37 1.6973 -0.00000
38 1.8975 -0.00000
39 2.0744 -0.00000
40 2.1561 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1900 2.00000
2 -24.4123 2.00000
3 -24.2990 2.00000
4 -24.1430 2.00000
5 -16.8010 2.00000
6 -16.1754 2.00000
7 -16.0081 2.00000
8 -15.8939 2.00000
9 -12.6710 2.00000
10 -11.4447 2.00000
11 -11.3040 2.00000
12 -11.1770 2.00000
13 -10.3723 2.00000
14 -10.2513 2.00000
15 -10.1505 2.00000
16 -10.1146 2.00000
17 -9.9886 2.00000
18 -9.7811 2.00000
19 -9.7255 2.00000
20 -9.6620 2.00000
21 -7.5133 2.00000
22 -7.3022 2.00000
23 -6.9875 2.00000
24 -6.5551 2.00000
25 -6.4227 2.00000
26 -6.1359 2.00000
27 -5.8392 2.00000
28 -5.6507 2.00000
29 -2.9120 0.96967
30 0.0172 -0.00000
31 0.1113 -0.00000
32 0.7477 -0.00000
33 1.1724 -0.00000
34 1.2773 -0.00000
35 1.3763 -0.00000
36 1.4181 -0.00000
37 1.6557 -0.00000
38 1.6949 -0.00000
39 1.7180 -0.00000
40 2.0403 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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2 -24.4120 2.00000
3 -24.2985 2.00000
4 -24.1427 2.00000
5 -16.8005 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.607 27.362 -0.006 -0.002 0.001 -0.011 -0.003 0.002
27.362 38.191 -0.008 -0.002 0.002 -0.015 -0.005 0.003
-0.006 -0.008 4.346 0.000 0.001 8.108 0.000 0.001
-0.002 -0.002 0.000 4.344 -0.000 0.000 8.104 -0.000
0.001 0.002 0.001 -0.000 4.346 0.001 -0.000 8.108
-0.011 -0.015 8.108 0.000 0.001 15.137 0.001 0.002
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0.002 0.003 0.001 -0.000 8.108 0.002 -0.000 15.136
total augmentation occupancy for first ion, spin component: 1
12.926 -6.872 -0.082 0.010 0.058 0.029 -0.006 -0.028
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-0.082 0.097 5.939 -0.032 0.300 -1.962 0.016 -0.139
0.010 0.011 -0.032 5.709 0.276 0.016 -1.846 -0.108
0.058 -0.045 0.300 0.276 6.009 -0.138 -0.108 -1.976
0.029 -0.029 -1.962 0.016 -0.138 0.671 -0.006 0.055
-0.006 0.000 0.016 -1.846 -0.108 -0.006 0.622 0.041
-0.028 0.021 -0.139 -0.108 -1.976 0.055 0.041 0.675
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 789.71969 702.76144 293.91988 -312.99345 170.00493 -11.48255
Hartree 1471.34708 1410.56790 1131.84458 -210.55187 116.96719 -12.43392
E(xc) -233.46523 -233.43191 -233.92803 -0.20278 0.21746 0.06635
Local -2875.61666 -2728.21999 -2063.26197 510.49384 -279.46177 24.28168
n-local -116.40316 -117.32833 -120.48818 -3.31075 1.67069 0.42590
augment 21.77063 21.80681 23.44709 1.07845 -0.66764 -0.10765
Kinetic 926.80893 927.69740 952.28127 15.05541 -8.72208 -0.83227
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5911799 -3.8991564 -3.9378335 -0.4311516 0.0087725 -0.0824580
in kB -5.7537071 -6.2471400 -6.3091076 -0.6907813 0.0140552 -0.1321123
external PRESSURE = -6.1033182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.104E+02 0.273E+02 -.159E+00 -.107E+02 -.250E+02 0.940E+00 0.155E+00 -.222E+01 -.854E+00 0.689E-02 -.127E-01 0.394E-02
-.168E+03 -.123E+03 0.782E+02 0.197E+03 0.121E+03 -.731E+02 -.298E+02 0.143E+01 -.511E+01 0.188E-01 0.163E-01 0.145E-01
-.724E+02 0.150E+03 -.205E+03 0.788E+02 -.182E+03 0.215E+03 -.637E+01 0.325E+02 -.988E+01 -.933E-02 -.971E-02 0.101E-01
0.483E+02 0.219E+03 0.914E+02 -.721E+02 -.240E+03 -.967E+02 0.239E+02 0.208E+02 0.529E+01 -.665E-02 0.118E-01 -.586E-02
0.189E+03 0.161E+03 0.405E+02 -.195E+03 -.192E+03 -.524E+02 0.662E+01 0.314E+02 0.119E+02 -.271E-02 -.434E-02 -.163E-01
0.359E+02 -.182E+03 0.122E+03 -.385E+02 0.187E+03 -.125E+03 0.278E+01 -.572E+01 0.353E+01 0.863E-02 0.102E-01 -.136E-01
-.587E+02 -.121E+03 -.175E+03 0.602E+02 0.126E+03 0.179E+03 -.151E+01 -.520E+01 -.403E+01 0.216E-02 -.902E-02 0.460E-02
-.185E+03 0.948E+02 0.715E+02 0.192E+03 -.963E+02 -.733E+02 -.712E+01 0.146E+01 0.173E+01 -.420E-02 -.428E-02 0.142E-02
0.193E+03 -.845E+02 -.417E+02 -.199E+03 0.886E+02 0.430E+02 0.532E+01 -.401E+01 -.155E+01 -.506E-02 -.104E-01 0.105E-01
-.236E+02 -.734E+02 -.623E+01 0.260E+02 0.783E+02 0.814E+01 -.237E+01 -.480E+01 -.194E+01 0.129E-02 0.186E-02 -.213E-02
0.638E+02 -.373E+02 0.133E+02 -.695E+02 0.376E+02 -.125E+02 0.562E+01 -.238E+00 -.896E+00 0.626E-03 0.196E-02 -.196E-02
-.781E+01 -.193E+02 0.774E+02 0.876E+01 0.189E+02 -.830E+02 -.978E+00 0.338E+00 0.557E+01 0.134E-02 0.177E-02 -.110E-02
0.348E+02 -.627E+02 -.274E+02 -.387E+02 0.667E+02 0.269E+02 0.389E+01 -.395E+01 0.586E+00 -.616E-04 -.138E-03 0.149E-02
-.675E+02 -.408E+02 -.152E+02 0.725E+02 0.431E+02 0.140E+02 -.500E+01 -.228E+01 0.113E+01 0.105E-02 -.887E-03 0.139E-02
-.679E+01 0.670E+01 -.765E+02 0.675E+01 -.838E+01 0.818E+02 0.461E-01 0.173E+01 -.537E+01 0.733E-03 -.120E-02 0.945E-03
-.514E+02 -.277E+02 0.501E+02 0.535E+02 0.317E+02 -.531E+02 -.210E+01 -.415E+01 0.312E+01 -.679E-04 -.378E-03 -.898E-03
-.256E+02 0.642E+02 0.413E+02 0.259E+02 -.690E+02 -.442E+02 -.316E+00 0.487E+01 0.293E+01 -.432E-03 -.847E-03 -.266E-03
-.598E+02 0.254E+02 -.427E+02 0.628E+02 -.259E+02 0.475E+02 -.295E+01 0.500E+00 -.478E+01 -.346E-03 -.933E-03 0.114E-02
0.166E+02 -.601E+02 -.445E+02 -.148E+02 0.643E+02 0.477E+02 -.178E+01 -.423E+01 -.313E+01 -.331E-03 -.718E-03 0.264E-02
0.645E+02 0.214E+02 -.374E+02 -.687E+02 -.240E+02 0.403E+02 0.414E+01 0.264E+01 -.284E+01 -.529E-03 -.159E-02 0.137E-02
0.516E+02 -.320E+02 0.497E+02 -.537E+02 0.339E+02 -.541E+02 0.218E+01 -.203E+01 0.460E+01 -.186E-02 -.906E-03 -.715E-03
0.242E+02 0.353E+02 0.361E+02 -.243E+02 -.353E+02 -.360E+02 0.560E-01 -.239E-02 -.228E-01 0.161E-02 -.593E-03 0.324E-03
-----------------------------------------------------------------------------------------------
0.553E+01 -.588E+02 0.203E-01 -.533E-13 0.178E-12 -.568E-13 -.554E+01 0.588E+02 -.201E-01 0.115E-01 -.148E-01 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24278 6.15911 4.96808 -0.148777 0.046385 -0.069700
5.82630 7.52455 4.28135 0.059013 0.048039 0.013094
5.85199 6.11428 6.48906 0.029623 0.028297 0.130647
5.77882 4.79316 4.20125 0.115786 -0.000974 -0.041232
3.62012 5.98989 4.87680 0.079971 0.022667 -0.015202
5.21746 8.61875 3.60016 0.161956 -0.117892 0.073321
6.08829 7.26483 7.31002 0.013599 -0.193051 0.066424
7.16950 4.57741 3.90306 0.020096 -0.034203 -0.001725
2.60819 6.93081 5.21107 -0.118594 0.108979 -0.235968
5.67412 9.54438 3.97745 -0.039927 0.079643 -0.026545
4.13681 8.65173 3.78044 -0.126824 0.066674 -0.072044
5.40658 8.54669 2.51987 -0.025256 -0.027044 -0.068461
5.31141 8.03480 7.18094 -0.001424 0.034351 0.004640
7.07060 7.71107 7.08539 -0.028325 -0.009613 -0.032407
6.07891 6.92905 8.35952 0.003900 0.040183 -0.069844
7.57839 5.40129 3.29107 -0.049614 -0.096532 0.071858
7.23102 3.63471 3.33799 0.004627 0.074912 0.025403
7.74352 4.48455 4.83955 -0.016854 0.013266 -0.055470
2.98292 7.76447 5.82849 -0.014523 -0.004815 0.027582
1.80820 6.41804 5.76479 0.018138 -0.033097 0.033039
2.17316 7.34905 4.27885 0.059790 -0.067986 0.228502
4.78462 3.85505 3.03065 0.003619 0.021812 0.014087
-----------------------------------------------------------------------------------
total drift: 0.008927 0.014028 0.011799
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9162192604 eV
energy without entropy= -115.8598723473 energy(sigma->0) = -115.89743696
d Force = 0.3496471E-02[ 0.284E-03, 0.671E-02] d Energy = 0.3468201E-02 0.283E-04
d Force = 0.6031253E+01[ 0.615E+01, 0.592E+01] d Ewald = 0.6031394E+01-0.141E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1711462E-02 (-0.1028245E+00)
number of electron 57.0000081 magnetization
augmentation part 3.0804807 magnetization
free energy = -0.115917934053E+03 energy without entropy= -0.115861587981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1896960E-02 (-0.2198934E-02)
number of electron 57.0000081 magnetization
augmentation part 3.0802649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
1.0068
free energy = -0.115919831014E+03 energy without entropy= -0.115863485074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6691624E-04 (-0.5213821E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0801792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
0.9759 2.3060
free energy = -0.115919764097E+03 energy without entropy= -0.115863417996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5815727E-05 (-0.3412510E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0803886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
2.3602 0.8547 0.8547
free energy = -0.115919758282E+03 energy without entropy= -0.115863411965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3662698E-05 (-0.7164263E-05)
number of electron 57.0000081 magnetization
augmentation part 3.0803886 magnetization
free energy = -0.115919761944E+03 energy without entropy= -0.115863415663E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6096 2 -79.7882 3 -79.6485 4 -80.1685 5 -79.7764
6 -58.9832 7 -58.8973 8 -58.8882 9 -59.0830 10 -41.1792
11 -41.3567 12 -41.1926 13 -41.2437 14 -41.0825 15 -41.1144
16 -41.1224 17 -41.1085 18 -41.1503 19 -41.4316 20 -41.2145
21 -41.2154 22 -39.1839
E-fermi : -2.9234 XC(G=0): -2.5450 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1867 2.00000
2 -24.4064 2.00000
3 -24.3032 2.00000
4 -24.1463 2.00000
5 -16.7986 2.00000
6 -16.1686 2.00000
7 -15.9972 2.00000
8 -15.8926 2.00000
9 -12.6670 2.00000
10 -11.4419 2.00000
11 -11.2984 2.00000
12 -11.1749 2.00000
13 -10.3637 2.00000
14 -10.2537 2.00000
15 -10.1444 2.00000
16 -10.1113 2.00000
17 -9.9884 2.00000
18 -9.7806 2.00000
19 -9.7236 2.00000
20 -9.6591 2.00000
21 -7.5049 2.00000
22 -7.2978 2.00000
23 -6.9843 2.00000
24 -6.5505 2.00000
25 -6.4169 2.00000
26 -6.1350 2.00000
27 -5.8341 2.00000
28 -5.6542 2.00000
29 -2.9178 0.95269
30 -0.2793 -0.00000
31 0.7264 -0.00000
32 0.8217 -0.00000
33 0.9431 -0.00000
34 1.1140 -0.00000
35 1.1761 -0.00000
36 1.3001 -0.00000
37 1.6964 -0.00000
38 1.9029 -0.00000
39 2.0739 -0.00000
40 2.1569 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1874 2.00000
2 -24.4067 2.00000
3 -24.3036 2.00000
4 -24.1466 2.00000
5 -16.7984 2.00000
6 -16.1686 2.00000
7 -15.9977 2.00000
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16 -10.1115 2.00000
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18 -9.7818 2.00000
19 -9.7251 2.00000
20 -9.6592 2.00000
21 -7.5092 2.00000
22 -7.2953 2.00000
23 -6.9840 2.00000
24 -6.5509 2.00000
25 -6.4184 2.00000
26 -6.1356 2.00000
27 -5.8356 2.00000
28 -5.6554 2.00000
29 -2.9198 0.96956
30 0.0210 -0.00000
31 0.1084 -0.00000
32 0.7463 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1871 2.00000
2 -24.4070 2.00000
3 -24.3035 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1872 2.00000
2 -24.4069 2.00000
3 -24.3035 2.00000
4 -24.1466 2.00000
5 -16.7984 2.00000
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29 -2.9269 1.02974
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37 1.7136 -0.00000
38 1.7789 -0.00000
39 1.9451 -0.00000
40 2.1112 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4068 2.00000
3 -24.3035 2.00000
4 -24.1466 2.00000
5 -16.7983 2.00000
6 -16.1685 2.00000
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9 -12.6666 2.00000
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24 -6.5492 2.00000
25 -6.4190 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1870 2.00000
2 -24.4064 2.00000
3 -24.3031 2.00000
4 -24.1462 2.00000
5 -16.7979 2.00000
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25 -6.4183 2.00000
26 -6.1354 2.00000
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28 -5.6544 2.00000
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36 1.2067 -0.00000
37 1.3448 -0.00000
38 2.0724 -0.00000
39 2.1718 -0.00000
40 2.2671 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.006 -0.002 0.001 -0.011 -0.003 0.002
27.363 38.191 -0.008 -0.002 0.001 -0.015 -0.004 0.003
-0.006 -0.008 4.346 0.000 0.001 8.108 0.000 0.001
-0.002 -0.002 0.000 4.344 -0.000 0.000 8.104 -0.000
0.001 0.001 0.001 -0.000 4.346 0.001 -0.000 8.108
-0.011 -0.015 8.108 0.000 0.001 15.136 0.001 0.002
-0.003 -0.004 0.000 8.104 -0.000 0.001 15.129 -0.000
0.002 0.003 0.001 -0.000 8.108 0.002 -0.000 15.136
total augmentation occupancy for first ion, spin component: 1
12.894 -6.853 -0.099 -0.003 0.034 0.036 -0.001 -0.018
-6.853 3.821 0.108 0.018 -0.031 -0.033 -0.003 0.015
-0.099 0.108 5.920 -0.023 0.305 -1.955 0.012 -0.141
-0.003 0.018 -0.023 5.681 0.274 0.012 -1.835 -0.108
0.034 -0.031 0.305 0.274 6.019 -0.140 -0.107 -1.980
0.036 -0.033 -1.955 0.012 -0.140 0.668 -0.004 0.056
-0.001 -0.003 0.012 -1.835 -0.107 -0.004 0.618 0.041
-0.018 0.015 -0.141 -0.108 -1.980 0.056 0.041 0.677
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 789.59307 697.93287 296.50799 -310.87610 170.23222 -10.41746
Hartree 1470.79541 1407.17890 1133.52919 -209.17196 116.93127 -12.03480
E(xc) -233.44110 -233.41102 -233.89722 -0.20118 0.21814 0.06970
Local -2874.95961 -2720.22741 -2067.31532 507.06171 -279.62931 22.98672
n-local -116.29725 -117.36657 -120.50298 -3.28874 1.66502 0.40624
augment 21.76571 21.82724 23.43954 1.07069 -0.66624 -0.11358
Kinetic 926.51760 927.88865 951.97680 14.93843 -8.70719 -0.94575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7786306 -3.9298073 -4.0144660 -0.4671467 0.0439227 -0.0489377
in kB -6.0540363 -6.2962482 -6.4318864 -0.7484518 0.0703720 -0.0784068
external PRESSURE = -6.2607236 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+02 0.268E+02 -.468E+00 -.105E+02 -.246E+02 0.119E+01 0.282E+00 -.217E+01 -.757E+00 -.330E-02 -.145E-02 -.333E-02
-.168E+03 -.123E+03 0.766E+02 0.197E+03 0.122E+03 -.711E+02 -.298E+02 0.132E+01 -.541E+01 0.178E-01 0.148E-01 0.503E-02
-.714E+02 0.150E+03 -.204E+03 0.776E+02 -.183E+03 0.214E+03 -.620E+01 0.325E+02 -.974E+01 -.638E-02 -.103E-02 0.167E-01
0.479E+02 0.218E+03 0.920E+02 -.717E+02 -.239E+03 -.974E+02 0.239E+02 0.206E+02 0.544E+01 0.261E-02 0.738E-02 -.958E-02
0.188E+03 0.160E+03 0.418E+02 -.195E+03 -.191E+03 -.539E+02 0.659E+01 0.314E+02 0.121E+02 -.224E-02 -.711E-02 -.151E-01
0.359E+02 -.181E+03 0.122E+03 -.386E+02 0.187E+03 -.126E+03 0.275E+01 -.569E+01 0.355E+01 0.109E-01 -.182E-02 -.471E-02
-.589E+02 -.121E+03 -.175E+03 0.605E+02 0.126E+03 0.179E+03 -.152E+01 -.515E+01 -.405E+01 0.193E-02 -.397E-02 0.793E-02
-.185E+03 0.949E+02 0.711E+02 0.192E+03 -.964E+02 -.728E+02 -.712E+01 0.147E+01 0.172E+01 0.791E-02 -.399E-02 -.298E-02
0.193E+03 -.840E+02 -.421E+02 -.199E+03 0.881E+02 0.435E+02 0.533E+01 -.404E+01 -.150E+01 -.434E-02 -.977E-02 -.720E-03
-.236E+02 -.734E+02 -.601E+01 0.259E+02 0.783E+02 0.790E+01 -.236E+01 -.481E+01 -.192E+01 0.146E-02 0.917E-03 -.828E-03
0.637E+02 -.371E+02 0.135E+02 -.694E+02 0.374E+02 -.127E+02 0.559E+01 -.231E+00 -.875E+00 -.115E-02 0.293E-03 -.657E-03
-.799E+01 -.191E+02 0.773E+02 0.895E+01 0.187E+02 -.829E+02 -.991E+00 0.356E+00 0.555E+01 0.113E-02 0.334E-03 -.851E-03
0.347E+02 -.627E+02 -.275E+02 -.385E+02 0.666E+02 0.269E+02 0.387E+01 -.393E+01 0.575E+00 -.425E-03 -.255E-03 0.957E-03
-.675E+02 -.407E+02 -.151E+02 0.724E+02 0.430E+02 0.140E+02 -.498E+01 -.227E+01 0.113E+01 0.787E-03 -.700E-03 0.104E-02
-.693E+01 0.667E+01 -.766E+02 0.690E+01 -.837E+01 0.819E+02 0.331E-01 0.172E+01 -.539E+01 0.344E-03 -.821E-03 0.432E-03
-.515E+02 -.276E+02 0.500E+02 0.536E+02 0.316E+02 -.531E+02 -.212E+01 -.414E+01 0.312E+01 0.235E-03 -.985E-03 -.243E-03
-.254E+02 0.643E+02 0.412E+02 0.257E+02 -.691E+02 -.441E+02 -.298E+00 0.488E+01 0.293E+01 0.566E-03 0.241E-03 -.710E-04
-.597E+02 0.256E+02 -.428E+02 0.626E+02 -.261E+02 0.476E+02 -.294E+01 0.512E+00 -.478E+01 0.483E-03 -.700E-03 -.703E-03
0.166E+02 -.599E+02 -.447E+02 -.149E+02 0.641E+02 0.479E+02 -.177E+01 -.421E+01 -.315E+01 -.854E-03 -.576E-03 0.672E-03
0.642E+02 0.217E+02 -.375E+02 -.682E+02 -.243E+02 0.403E+02 0.409E+01 0.265E+01 -.283E+01 -.416E-03 -.107E-02 -.233E-03
0.518E+02 -.320E+02 0.495E+02 -.540E+02 0.341E+02 -.540E+02 0.223E+01 -.205E+01 0.462E+01 -.866E-03 -.133E-02 -.376E-03
0.242E+02 0.353E+02 0.360E+02 -.242E+02 -.352E+02 -.359E+02 0.554E-01 -.361E-02 -.234E-01 -.204E-03 -.854E-03 -.669E-03
-----------------------------------------------------------------------------------------------
0.541E+01 -.587E+02 -.320E+00 -.110E-12 0.149E-12 0.284E-13 -.542E+01 0.587E+02 0.340E+00 0.260E-01 -.124E-01 -.830E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24119 6.16266 4.96766 -0.055956 0.056674 -0.044272
5.82916 7.52998 4.28486 0.031260 0.023901 0.021692
5.84920 6.11586 6.49139 -0.003210 -0.020287 0.048005
5.77864 4.79812 4.19868 0.127071 0.003051 -0.032653
3.62041 5.99170 4.87190 0.045415 0.031808 -0.023348
5.22113 8.62067 3.59644 0.106443 -0.119745 0.068233
6.08862 7.26292 7.31240 0.012367 -0.068065 0.034764
7.16967 4.57800 3.90320 -0.007182 -0.030408 0.007121
2.60588 6.92820 5.21106 -0.137171 0.055711 -0.088187
5.67658 9.54844 3.97050 -0.048836 0.073413 -0.025349
4.13775 8.65302 3.77414 -0.056758 0.069456 -0.084754
5.41328 8.54466 2.51603 -0.032265 -0.031601 -0.040238
5.31099 8.03553 7.18483 0.047794 -0.003593 0.016858
7.07213 7.70948 7.08645 -0.065938 -0.021816 -0.026756
6.08158 6.92906 8.36135 -0.001857 0.017869 -0.036951
7.58174 5.39942 3.29024 -0.047494 -0.090157 0.076367
7.22793 3.63489 3.33939 0.009359 0.061137 0.016782
7.74160 4.48303 4.84080 -0.015956 0.020042 -0.056988
2.98037 7.76004 5.83256 -0.028136 -0.016233 0.003240
1.80817 6.40972 5.76795 0.073332 0.002096 -0.007174
2.16578 7.34628 4.28457 0.042207 -0.036358 0.157474
4.78190 3.85596 3.02947 0.005513 0.023105 0.016135
-----------------------------------------------------------------------------------
total drift: 0.014473 0.011550 0.011621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9197619444 eV
energy without entropy= -115.8634156629 energy(sigma->0) = -115.90097985
d Force = 0.3535493E-02[ 0.271E-02, 0.436E-02] d Energy = 0.3542684E-02-0.719E-05
d Force = 0.2367071E+01[ 0.239E+01, 0.235E+01] d Ewald = 0.2367077E+01-0.629E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003543 1 .order -0.003535 -0.004364 -0.002707
(g-gl).g = 0.174E-01 g.g = 0.187E-01 gl.gl = 0.125E-01
g(Force) = 0.187E-01 g(Stress)= 0.000E+00 ortho = 0.378E-03
gamma = 1.39102
trial = 0.22672
opt step = 0.59696 (harmonic = 0.59696) maximal distance =0.01765681
next E = -115.921965 (d E = -0.00575)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2463383E-02 (-0.2739006E+00)
number of electron 57.0000045 magnetization
augmentation part 3.0796215 magnetization
free energy = -0.115917294899E+03 energy without entropy= -0.115860950017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5040536E-02 (-0.5865139E-02)
number of electron 57.0000045 magnetization
augmentation part 3.0794474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
0.9976
free energy = -0.115922335435E+03 energy without entropy= -0.115865990733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1977014E-03 (-0.1408743E-03)
number of electron 57.0000045 magnetization
augmentation part 3.0792187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
0.9775 2.2883
free energy = -0.115922137734E+03 energy without entropy= -0.115865792778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4590466E-04 (-0.1001614E-03)
number of electron 57.0000045 magnetization
augmentation part 3.0794988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.3536 0.8521 0.8190
free energy = -0.115922091829E+03 energy without entropy= -0.115865746541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1409259E-05 (-0.2016454E-04)
number of electron 57.0000045 magnetization
augmentation part 3.0793888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.4789 0.8683 0.9783 0.9783
free energy = -0.115922093238E+03 energy without entropy= -0.115865748001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2482908E-05 (-0.8225614E-05)
number of electron 57.0000045 magnetization
augmentation part 3.0793888 magnetization
free energy = -0.115922090755E+03 energy without entropy= -0.115865745527E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6201 2 -79.7880 3 -79.6443 4 -80.1550 5 -79.7993
6 -58.9873 7 -58.8902 8 -58.8870 9 -59.0917 10 -41.1748
11 -41.3249 12 -41.1791 13 -41.1962 14 -41.0465 15 -41.1198
16 -41.1248 17 -41.1125 18 -41.1508 19 -41.4243 20 -41.1806
21 -41.2650 22 -39.1877
E-fermi : -2.9352 XC(G=0): -2.5410 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1827 2.00000
2 -24.3968 2.00000
3 -24.3138 2.00000
4 -24.1496 2.00000
5 -16.7960 2.00000
6 -16.1594 2.00000
7 -15.9803 2.00000
8 -15.8913 2.00000
9 -12.6615 2.00000
10 -11.4408 2.00000
11 -11.2885 2.00000
12 -11.1699 2.00000
13 -10.3546 2.00000
14 -10.2606 2.00000
15 -10.1368 2.00000
16 -10.1057 2.00000
17 -9.9889 2.00000
18 -9.7808 2.00000
19 -9.7222 2.00000
20 -9.6551 2.00000
21 -7.4989 2.00000
22 -7.2875 2.00000
23 -6.9803 2.00000
24 -6.5429 2.00000
25 -6.4093 2.00000
26 -6.1378 2.00000
27 -5.8292 2.00000
28 -5.6616 2.00000
29 -2.9296 0.95245
30 -0.2783 -0.00000
31 0.7253 -0.00000
32 0.8188 -0.00000
33 0.9429 -0.00000
34 1.1180 -0.00000
35 1.1728 -0.00000
36 1.2983 -0.00000
37 1.6949 -0.00000
38 1.9124 -0.00000
39 2.0747 -0.00000
40 2.1567 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1833 2.00000
2 -24.3971 2.00000
3 -24.3142 2.00000
4 -24.1499 2.00000
5 -16.7958 2.00000
6 -16.1594 2.00000
7 -15.9808 2.00000
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9 -12.6614 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1831 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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4 -24.1499 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.001 0.001 -0.010 -0.003 0.001
27.364 38.193 -0.008 -0.002 0.001 -0.015 -0.004 0.002
-0.006 -0.008 4.346 0.000 0.001 8.108 0.001 0.001
-0.001 -0.002 0.000 4.344 -0.000 0.001 8.104 -0.000
0.001 0.001 0.001 -0.000 4.346 0.001 -0.000 8.108
-0.010 -0.015 8.108 0.001 0.001 15.136 0.001 0.002
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0.001 0.002 0.001 -0.000 8.108 0.002 -0.000 15.136
total augmentation occupancy for first ion, spin component: 1
12.838 -6.820 -0.123 -0.030 -0.018 0.045 0.010 0.002
-6.820 3.802 0.122 0.034 0.000 -0.038 -0.009 0.003
-0.123 0.122 5.884 -0.008 0.314 -1.941 0.006 -0.144
-0.030 0.034 -0.008 5.631 0.271 0.005 -1.816 -0.107
-0.018 0.000 0.314 0.271 6.035 -0.143 -0.107 -1.986
0.045 -0.038 -1.941 0.005 -0.143 0.663 -0.002 0.057
0.010 -0.009 0.006 -1.816 -0.107 -0.002 0.611 0.041
0.002 0.003 -0.144 -0.107 -1.986 0.057 0.041 0.679
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 789.33759 689.99051 300.74884 -307.38464 170.61240 -8.67760
Hartree 1469.85672 1401.57947 1136.22763 -206.88931 116.83982 -11.38945
E(xc) -233.39937 -233.37488 -233.84503 -0.19839 0.21907 0.07496
Local -2873.81253 -2707.07125 -2073.90148 501.39121 -279.85976 20.88152
n-local -116.12156 -117.42488 -120.50979 -3.24609 1.65649 0.38028
augment 21.75308 21.85621 23.42355 1.05814 -0.66283 -0.12322
Kinetic 926.01721 928.18059 951.45793 14.75068 -8.67373 -1.13636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1213289 -4.0166985 -4.1508069 -0.5184085 0.1314553 0.0101283
in kB -6.6030998 -6.4354632 -6.6503287 -0.8305824 0.2106147 0.0162273
external PRESSURE = -6.5629639 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.975E+01 0.259E+02 -.981E+00 -.101E+02 -.237E+02 0.159E+01 0.476E+00 -.207E+01 -.614E+00 -.240E-02 -.112E-01 -.707E-03
-.168E+03 -.124E+03 0.739E+02 0.198E+03 0.123E+03 -.679E+02 -.299E+02 0.115E+01 -.590E+01 0.115E-01 0.151E-01 0.633E-02
-.696E+02 0.151E+03 -.203E+03 0.755E+02 -.183E+03 0.212E+03 -.595E+01 0.327E+02 -.951E+01 -.979E-02 -.532E-02 0.184E-01
0.474E+02 0.217E+03 0.929E+02 -.711E+02 -.237E+03 -.986E+02 0.239E+02 0.204E+02 0.568E+01 -.364E-02 0.827E-02 -.124E-01
0.188E+03 0.159E+03 0.439E+02 -.194E+03 -.190E+03 -.564E+02 0.653E+01 0.313E+02 0.125E+02 -.289E-02 -.410E-02 -.189E-01
0.360E+02 -.180E+03 0.123E+03 -.386E+02 0.186E+03 -.126E+03 0.270E+01 -.566E+01 0.358E+01 0.482E-02 0.546E-02 -.104E-01
-.593E+02 -.121E+03 -.175E+03 0.608E+02 0.126E+03 0.179E+03 -.155E+01 -.507E+01 -.408E+01 -.511E-03 -.130E-01 0.282E-02
-.184E+03 0.951E+02 0.704E+02 0.192E+03 -.966E+02 -.721E+02 -.713E+01 0.150E+01 0.169E+01 -.258E-02 -.295E-02 -.766E-03
0.193E+03 -.833E+02 -.427E+02 -.199E+03 0.873E+02 0.442E+02 0.534E+01 -.408E+01 -.142E+01 -.863E-02 -.793E-02 -.578E-04
-.234E+02 -.733E+02 -.565E+01 0.257E+02 0.782E+02 0.752E+01 -.235E+01 -.483E+01 -.189E+01 0.910E-03 0.167E-02 -.167E-02
0.636E+02 -.369E+02 0.138E+02 -.691E+02 0.372E+02 -.130E+02 0.553E+01 -.222E+00 -.842E+00 -.183E-02 0.626E-03 -.122E-02
-.828E+01 -.187E+02 0.771E+02 0.925E+01 0.182E+02 -.827E+02 -.101E+01 0.384E+00 0.552E+01 0.659E-03 0.804E-03 -.102E-02
0.346E+02 -.626E+02 -.276E+02 -.383E+02 0.664E+02 0.271E+02 0.382E+01 -.390E+01 0.558E+00 -.133E-02 -.652E-03 0.592E-03
-.674E+02 -.406E+02 -.151E+02 0.722E+02 0.428E+02 0.139E+02 -.494E+01 -.226E+01 0.113E+01 0.118E-02 -.138E-02 0.604E-03
-.717E+01 0.662E+01 -.766E+02 0.715E+01 -.835E+01 0.820E+02 0.116E-01 0.171E+01 -.542E+01 0.747E-04 -.175E-02 0.300E-03
-.517E+02 -.274E+02 0.500E+02 0.538E+02 0.314E+02 -.530E+02 -.214E+01 -.412E+01 0.313E+01 0.625E-04 -.902E-03 -.294E-03
-.252E+02 0.645E+02 0.411E+02 0.255E+02 -.693E+02 -.440E+02 -.269E+00 0.489E+01 0.292E+01 -.306E-03 0.332E-03 0.137E-03
-.594E+02 0.258E+02 -.430E+02 0.623E+02 -.263E+02 0.477E+02 -.292E+01 0.532E+00 -.479E+01 -.379E-04 -.612E-03 -.329E-03
0.166E+02 -.595E+02 -.450E+02 -.149E+02 0.637E+02 0.481E+02 -.176E+01 -.417E+01 -.317E+01 -.157E-02 -.115E-02 0.457E-03
0.637E+02 0.221E+02 -.376E+02 -.675E+02 -.247E+02 0.403E+02 0.400E+01 0.265E+01 -.282E+01 -.324E-03 -.993E-03 -.512E-03
0.522E+02 -.321E+02 0.493E+02 -.545E+02 0.343E+02 -.539E+02 0.232E+01 -.209E+01 0.465E+01 -.131E-02 -.157E-02 0.108E-03
0.241E+02 0.352E+02 0.358E+02 -.241E+02 -.352E+02 -.357E+02 0.544E-01 -.540E-02 -.243E-01 0.294E-03 0.121E-03 0.536E-03
-----------------------------------------------------------------------------------------------
0.527E+01 -.587E+02 -.888E+00 -.391E-13 0.142E-12 -.711E-14 -.524E+01 0.587E+02 0.911E+00 -.177E-01 -.211E-01 -.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23858 6.16846 4.96697 0.100640 0.070054 -0.006144
5.83383 7.53885 4.29059 -0.011836 -0.001015 0.036456
5.84466 6.11844 6.49518 -0.062251 -0.101490 -0.082130
5.77835 4.80623 4.19449 0.138167 0.010914 -0.022929
3.62089 5.99466 4.86389 -0.015300 0.049223 -0.040962
5.22713 8.62381 3.59038 0.020875 -0.127919 0.059133
6.08917 7.25981 7.31629 0.008561 0.135697 -0.011980
7.16996 4.57898 3.90344 -0.045856 -0.024447 0.020664
2.60210 6.92393 5.21105 -0.167113 -0.042323 0.150466
5.68059 9.55506 3.95917 -0.061857 0.062596 -0.022782
4.13928 8.65514 3.76385 0.055052 0.073414 -0.103487
5.42424 8.54136 2.50977 -0.042474 -0.038964 0.006115
5.31029 8.03673 7.19117 0.128193 -0.064624 0.037604
7.07462 7.70688 7.08817 -0.127042 -0.041396 -0.016129
6.08594 6.92906 8.36433 -0.010420 -0.017507 0.015912
7.58721 5.39637 3.28888 -0.044471 -0.082698 0.085922
7.22287 3.63518 3.34167 0.017882 0.041203 0.004279
7.73847 4.48053 4.84283 -0.014958 0.031624 -0.061951
2.97621 7.75281 5.83920 -0.049746 -0.034735 -0.036630
1.80814 6.39615 5.77310 0.162448 0.060930 -0.073650
2.15372 7.34176 4.29391 0.012225 0.015213 0.042114
4.77745 3.85744 3.02754 0.009282 0.026248 0.020108
-----------------------------------------------------------------------------------
total drift: 0.014271 0.001176 0.005334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9220907553 eV
energy without entropy= -115.8657455267 energy(sigma->0) = -115.90330901
d Force = 0.2353838E-02[ 0.287E-03, 0.442E-02] d Energy = 0.2328811E-02 0.250E-04
d Force = 0.3956958E+01[ 0.401E+01, 0.390E+01] d Ewald = 0.3956989E+01-0.306E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1765140E-02 (-0.1094803E+00)
number of electron 57.0000028 magnetization
augmentation part 3.0800317 magnetization
free energy = -0.115923858378E+03 energy without entropy= -0.115867513007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2003067E-02 (-0.2341277E-02)
number of electron 57.0000028 magnetization
augmentation part 3.0794479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
0.9790
free energy = -0.115925861445E+03 energy without entropy= -0.115869516275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.8612334E-04 (-0.6188976E-04)
number of electron 57.0000028 magnetization
augmentation part 3.0795520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
0.9693 2.2277
free energy = -0.115925775321E+03 energy without entropy= -0.115869430095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1580843E-06 (-0.5080607E-04)
number of electron 57.0000028 magnetization
augmentation part 3.0797944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.3231 0.8101 0.8101
free energy = -0.115925775479E+03 energy without entropy= -0.115869430097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3804465E-05 (-0.8402458E-05)
number of electron 57.0000028 magnetization
augmentation part 3.0797944 magnetization
free energy = -0.115925771675E+03 energy without entropy= -0.115869426317E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6222 2 -79.7935 3 -79.6458 4 -80.1517 5 -79.7951
6 -58.9927 7 -58.8862 8 -58.8742 9 -59.0845 10 -41.1581
11 -41.3095 12 -41.1652 13 -41.2053 14 -41.0584 15 -41.1212
16 -41.1275 17 -41.1143 18 -41.1511 19 -41.4248 20 -41.2117
21 -41.2858 22 -39.1874
E-fermi : -2.9416 XC(G=0): -2.5480 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1802 2.00000
2 -24.3977 2.00000
3 -24.3102 2.00000
4 -24.1483 2.00000
5 -16.7976 2.00000
6 -16.1565 2.00000
7 -15.9856 2.00000
8 -15.8936 2.00000
9 -12.6602 2.00000
10 -11.4432 2.00000
11 -11.2846 2.00000
12 -11.1685 2.00000
13 -10.3553 2.00000
14 -10.2617 2.00000
15 -10.1314 2.00000
16 -10.1080 2.00000
17 -9.9931 2.00000
18 -9.7837 2.00000
19 -9.7214 2.00000
20 -9.6579 2.00000
21 -7.4914 2.00000
22 -7.2803 2.00000
23 -6.9776 2.00000
24 -6.5446 2.00000
25 -6.4050 2.00000
26 -6.1426 2.00000
27 -5.8283 2.00000
28 -5.6664 2.00000
29 -2.9360 0.95254
30 -0.2834 -0.00000
31 0.7211 -0.00000
32 0.8168 -0.00000
33 0.9414 -0.00000
34 1.1154 -0.00000
35 1.1630 -0.00000
36 1.2971 -0.00000
37 1.6946 -0.00000
38 1.9073 -0.00000
39 2.0697 -0.00000
40 2.1548 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1808 2.00000
2 -24.3979 2.00000
3 -24.3106 2.00000
4 -24.1486 2.00000
5 -16.7974 2.00000
6 -16.1564 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.3105 2.00000
4 -24.1487 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1806 2.00000
2 -24.3982 2.00000
3 -24.3106 2.00000
4 -24.1486 2.00000
5 -16.7975 2.00000
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38 1.7821 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.3105 2.00000
4 -24.1486 2.00000
5 -16.7973 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1805 2.00000
2 -24.3976 2.00000
3 -24.3102 2.00000
4 -24.1482 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.002 0.001 -0.010 -0.003 0.001
27.364 38.193 -0.008 -0.002 0.001 -0.014 -0.004 0.002
-0.005 -0.008 4.346 0.000 0.001 8.108 0.000 0.001
-0.002 -0.002 0.000 4.344 -0.000 0.000 8.104 -0.000
0.001 0.001 0.001 -0.000 4.346 0.001 -0.000 8.108
-0.010 -0.014 8.108 0.000 0.001 15.136 0.001 0.002
-0.003 -0.004 0.000 8.104 -0.000 0.001 15.128 -0.000
0.001 0.002 0.001 -0.000 8.108 0.002 -0.000 15.136
total augmentation occupancy for first ion, spin component: 1
12.819 -6.808 -0.119 -0.029 -0.015 0.044 0.009 0.001
-6.808 3.795 0.120 0.034 -0.001 -0.037 -0.009 0.003
-0.119 0.120 5.874 -0.014 0.323 -1.937 0.008 -0.147
-0.029 0.034 -0.014 5.625 0.274 0.008 -1.814 -0.108
-0.015 -0.001 0.323 0.274 6.027 -0.147 -0.108 -1.983
0.044 -0.037 -1.937 0.008 -0.147 0.662 -0.003 0.059
0.009 -0.009 0.008 -1.814 -0.108 -0.003 0.610 0.042
0.001 0.003 -0.147 -0.108 -1.983 0.059 0.042 0.678
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 789.97807 685.24165 303.48190 -305.72734 169.73834 -8.30755
Hartree 1469.92288 1398.46142 1137.95157 -205.85723 116.76376 -11.31010
E(xc) -233.40740 -233.39085 -233.85238 -0.19868 0.21862 0.07718
Local -2874.39009 -2699.42113 -2078.17962 498.78420 -279.08910 20.49309
n-local -116.17185 -117.51529 -120.53378 -3.21419 1.64445 0.37794
augment 21.74925 21.87463 23.41468 1.05129 -0.65901 -0.12560
Kinetic 926.01005 928.52419 951.35758 14.67373 -8.62628 -1.22498
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0615527 -3.9778362 -4.1125133 -0.4882234 -0.0092211 -0.0200194
in kB -6.5073277 -6.3731990 -6.5889756 -0.7822205 -0.0147738 -0.0320746
external PRESSURE = -6.4898341 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.984E+01 0.256E+02 -.957E+00 -.102E+02 -.234E+02 0.158E+01 0.464E+00 -.213E+01 -.635E+00 0.342E-02 0.740E-02 -.114E-02
-.168E+03 -.125E+03 0.722E+02 0.198E+03 0.124E+03 -.659E+02 -.299E+02 0.106E+01 -.622E+01 0.176E-01 0.101E-01 0.112E-01
-.685E+02 0.151E+03 -.203E+03 0.742E+02 -.184E+03 0.212E+03 -.577E+01 0.327E+02 -.956E+01 -.846E-02 0.581E-03 0.583E-02
0.475E+02 0.215E+03 0.934E+02 -.714E+02 -.236E+03 -.992E+02 0.240E+02 0.202E+02 0.577E+01 0.212E-01 0.868E-02 -.899E-02
0.187E+03 0.158E+03 0.454E+02 -.194E+03 -.189E+03 -.582E+02 0.647E+01 0.311E+02 0.128E+02 -.137E-01 0.795E-02 -.921E-02
0.359E+02 -.180E+03 0.123E+03 -.386E+02 0.186E+03 -.127E+03 0.268E+01 -.561E+01 0.360E+01 0.109E-01 -.808E-02 0.854E-03
-.594E+02 -.121E+03 -.175E+03 0.609E+02 0.126E+03 0.179E+03 -.157E+01 -.509E+01 -.407E+01 0.236E-02 0.318E-02 0.524E-02
-.185E+03 0.955E+02 0.701E+02 0.192E+03 -.970E+02 -.718E+02 -.713E+01 0.152E+01 0.167E+01 0.935E-02 -.693E-03 -.181E-02
0.193E+03 -.825E+02 -.431E+02 -.198E+03 0.865E+02 0.447E+02 0.541E+01 -.403E+01 -.145E+01 -.131E-01 -.345E-02 0.581E-02
-.232E+02 -.733E+02 -.535E+01 0.255E+02 0.781E+02 0.717E+01 -.232E+01 -.482E+01 -.185E+01 0.163E-02 0.626E-03 0.340E-03
0.636E+02 -.368E+02 0.140E+02 -.690E+02 0.371E+02 -.133E+02 0.552E+01 -.236E+00 -.810E+00 -.163E-02 -.699E-04 0.805E-04
-.841E+01 -.185E+02 0.770E+02 0.938E+01 0.180E+02 -.825E+02 -.101E+01 0.391E+00 0.550E+01 0.949E-03 -.205E-03 -.111E-02
0.346E+02 -.626E+02 -.276E+02 -.384E+02 0.665E+02 0.271E+02 0.383E+01 -.392E+01 0.550E+00 0.560E-03 -.526E-03 0.565E-03
-.675E+02 -.405E+02 -.150E+02 0.724E+02 0.427E+02 0.138E+02 -.497E+01 -.226E+01 0.115E+01 -.201E-03 -.334E-03 0.763E-03
-.729E+01 0.667E+01 -.765E+02 0.728E+01 -.841E+01 0.820E+02 0.882E-03 0.171E+01 -.542E+01 0.325E-03 0.384E-03 -.382E-03
-.518E+02 -.273E+02 0.500E+02 0.540E+02 0.314E+02 -.531E+02 -.216E+01 -.412E+01 0.315E+01 -.264E-03 -.116E-02 0.982E-03
-.251E+02 0.646E+02 0.411E+02 0.254E+02 -.695E+02 -.440E+02 -.258E+00 0.491E+01 0.293E+01 0.707E-03 0.165E-02 0.743E-03
-.594E+02 0.259E+02 -.431E+02 0.623E+02 -.264E+02 0.479E+02 -.292E+01 0.540E+00 -.480E+01 -.481E-04 0.239E-03 -.171E-02
0.166E+02 -.594E+02 -.451E+02 -.148E+02 0.635E+02 0.482E+02 -.177E+01 -.416E+01 -.318E+01 -.214E-02 -.183E-02 -.624E-04
0.636E+02 0.225E+02 -.378E+02 -.675E+02 -.252E+02 0.406E+02 0.402E+01 0.270E+01 -.285E+01 0.769E-03 0.117E-02 -.102E-02
0.523E+02 -.322E+02 0.491E+02 -.547E+02 0.344E+02 -.538E+02 0.234E+01 -.211E+01 0.467E+01 -.760E-03 -.143E-02 0.196E-02
0.241E+02 0.352E+02 0.357E+02 -.241E+02 -.352E+02 -.356E+02 0.538E-01 -.666E-02 -.251E-01 -.523E-03 -.115E-02 -.110E-02
-----------------------------------------------------------------------------------------------
0.505E+01 -.584E+02 -.903E+00 0.604E-13 0.213E-13 0.497E-13 -.506E+01 0.583E+02 0.898E+00 0.289E-01 0.230E-01 0.782E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23851 6.17288 4.96648 0.095908 0.003570 -0.008865
5.83641 7.54405 4.29449 -0.013547 -0.004303 0.039398
5.84108 6.11849 6.49622 -0.056636 -0.069054 -0.070789
5.78018 4.81115 4.19169 0.066871 0.045196 0.006748
3.62095 5.99711 4.85859 -0.023865 0.068365 -0.037029
5.23096 8.62380 3.58767 -0.008288 -0.043598 0.016669
6.08961 7.25995 7.31841 -0.009569 0.075391 -0.015810
7.16946 4.57920 3.90388 -0.036183 -0.023127 0.019685
2.59746 6.92081 5.21323 -0.023563 -0.028668 0.145830
5.68205 9.55986 3.95217 -0.077525 0.014023 -0.032059
4.14098 8.65745 3.75630 0.094907 0.059046 -0.098159
5.43006 8.53885 2.50617 -0.042342 -0.048220 0.048144
5.31174 8.03649 7.19544 0.105899 -0.038233 0.032323
7.07425 7.70476 7.08895 -0.092633 -0.024451 -0.028861
6.08835 6.92882 8.36631 -0.013177 -0.025375 0.014093
7.58978 5.39338 3.28933 -0.022995 -0.050060 0.065075
7.22016 3.63595 3.34308 0.023983 0.006430 -0.012671
7.73641 4.47952 4.84312 0.002070 0.029369 -0.036779
2.97304 7.74806 5.84257 -0.061500 -0.027793 -0.035161
1.81047 6.38905 5.77506 0.095834 0.013834 -0.027428
2.14681 7.33933 4.30000 -0.015523 0.039735 -0.006633
4.77498 3.85870 3.02670 0.011872 0.027922 0.022279
-----------------------------------------------------------------------------------
total drift: 0.010384 -0.005135 0.002480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9257716750 eV
energy without entropy= -115.8694263173 energy(sigma->0) = -115.90698989
d Force = 0.3662234E-02[ 0.288E-02, 0.444E-02] d Energy = 0.3680920E-02-0.187E-04
d Force = 0.1375313E+01[ 0.140E+01, 0.135E+01] d Ewald = 0.1375314E+01-0.992E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003681 1 .order -0.003662 -0.004445 -0.002880
(g-gl).g = 0.135E-01 g.g = 0.142E-01 gl.gl = 0.187E-01
g(Force) = 0.142E-01 g(Stress)= 0.000E+00 ortho = 0.776E-03
gamma = 0.72361
trial = 0.30077
opt step = 0.85416 (harmonic = 0.85416) maximal distance =0.01732021
next E = -115.928402 (d E = -0.00631)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3624256E-02 (-0.3703609E+00)
number of electron 57.0000008 magnetization
augmentation part 3.0806911 magnetization
free energy = -0.115922151224E+03 energy without entropy= -0.115865805700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6809498E-02 (-0.7971032E-02)
number of electron 57.0000008 magnetization
augmentation part 3.0798940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
0.9670
free energy = -0.115928960722E+03 energy without entropy= -0.115872615515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3191512E-03 (-0.2125690E-03)
number of electron 57.0000008 magnetization
augmentation part 3.0799337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
0.9699 2.2154
free energy = -0.115928641570E+03 energy without entropy= -0.115872296308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2052603E-04 (-0.1900413E-03)
number of electron 57.0000008 magnetization
augmentation part 3.0802567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
2.3150 0.7980 0.7980
free energy = -0.115928621044E+03 energy without entropy= -0.115872275534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2357095E-04 (-0.3109698E-04)
number of electron 57.0000008 magnetization
augmentation part 3.0801635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.5025 0.8466 1.0290 1.0290
free energy = -0.115928597473E+03 energy without entropy= -0.115872252005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7581690E-05 (-0.2474025E-04)
number of electron 57.0000008 magnetization
augmentation part 3.0798874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.4121 0.9818 0.9818 0.9643 0.9643
free energy = -0.115928589892E+03 energy without entropy= -0.115872244473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6160403E-06 (-0.2224380E-05)
number of electron 57.0000008 magnetization
augmentation part 3.0798874 magnetization
free energy = -0.115928589276E+03 energy without entropy= -0.115872243840E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6268 2 -79.8214 3 -79.6409 4 -80.1322 5 -79.7820
6 -59.0007 7 -58.8840 8 -58.8558 9 -59.0783 10 -41.1268
11 -41.2823 12 -41.1401 13 -41.2262 14 -41.0842 15 -41.1256
16 -41.1301 17 -41.1158 18 -41.1500 19 -41.4260 20 -41.2697
21 -41.3231 22 -39.1851
E-fermi : -2.9507 XC(G=0): -2.5529 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1744 2.00000
2 -24.4001 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.002 0.001 -0.009 -0.003 0.001
27.364 38.193 -0.007 -0.002 0.001 -0.013 -0.004 0.002
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total augmentation occupancy for first ion, spin component: 1
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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 12.24753 12.24753 12.24753
Ewald 791.00501 676.47305 308.55408 -302.61533 168.09474 -7.62103
Hartree 1469.92738 1392.65342 1141.10420 -203.90876 116.56284 -11.17449
E(xc) -233.41990 -233.41729 -233.86315 -0.19897 0.21750 0.08124
Local -2875.21004 -2685.27508 -2086.09316 493.87076 -277.54624 19.78736
n-local -116.25137 -117.66587 -120.56100 -3.15477 1.62518 0.37639
augment 21.73571 21.89970 23.38997 1.03833 -0.65103 -0.13001
Kinetic 925.98814 929.11950 951.13664 14.52884 -8.52303 -1.39554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9775324 -3.9650293 -4.0848873 -0.4398996 -0.2200319 -0.0760694
in kB -6.3727123 -6.3526801 -6.5447138 -0.7047972 -0.3525300 -0.1218766
external PRESSURE = -6.4233687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.100E+02 0.249E+02 -.911E+00 -.104E+02 -.229E+02 0.158E+01 0.444E+00 -.220E+01 -.683E+00 -.118E-02 -.572E-02 0.226E-02
-.168E+03 -.126E+03 0.690E+02 0.198E+03 0.125E+03 -.622E+02 -.300E+02 0.895E+00 -.679E+01 0.576E-02 0.822E-02 0.706E-02
-.665E+02 0.151E+03 -.203E+03 0.719E+02 -.184E+03 0.213E+03 -.547E+01 0.327E+02 -.966E+01 -.576E-02 -.319E-02 0.603E-02
0.478E+02 0.213E+03 0.943E+02 -.720E+02 -.233E+03 -.100E+03 0.242E+02 0.198E+02 0.593E+01 0.488E-02 0.419E-02 -.429E-02
0.187E+03 0.156E+03 0.481E+02 -.193E+03 -.187E+03 -.614E+02 0.636E+01 0.308E+02 0.133E+02 -.487E-02 -.114E-03 -.512E-02
0.358E+02 -.180E+03 0.124E+03 -.386E+02 0.185E+03 -.128E+03 0.265E+01 -.551E+01 0.363E+01 0.100E-02 0.380E-02 -.583E-02
-.596E+02 -.120E+03 -.175E+03 0.611E+02 0.125E+03 0.179E+03 -.161E+01 -.511E+01 -.405E+01 0.135E-02 -.113E-02 0.304E-02
-.185E+03 0.962E+02 0.695E+02 0.192E+03 -.978E+02 -.711E+02 -.712E+01 0.157E+01 0.164E+01 -.383E-02 0.672E-03 0.153E-02
0.192E+03 -.811E+02 -.439E+02 -.197E+03 0.850E+02 0.456E+02 0.554E+01 -.394E+01 -.150E+01 -.651E-02 -.518E-02 0.430E-02
-.229E+02 -.732E+02 -.481E+01 0.250E+02 0.780E+02 0.655E+01 -.227E+01 -.481E+01 -.179E+01 0.422E-03 0.769E-03 -.363E-03
0.635E+02 -.367E+02 0.145E+02 -.688E+02 0.370E+02 -.138E+02 0.548E+01 -.261E+00 -.752E+00 -.981E-03 0.469E-03 -.381E-03
-.863E+01 -.181E+02 0.769E+02 0.961E+01 0.177E+02 -.822E+02 -.102E+01 0.403E+00 0.546E+01 0.195E-03 0.457E-03 -.811E-03
0.347E+02 -.626E+02 -.277E+02 -.385E+02 0.666E+02 0.272E+02 0.386E+01 -.394E+01 0.535E+00 -.859E-04 -.141E-03 0.707E-03
-.677E+02 -.403E+02 -.149E+02 0.727E+02 0.426E+02 0.137E+02 -.500E+01 -.225E+01 0.117E+01 0.474E-03 -.257E-03 0.799E-03
-.752E+01 0.677E+01 -.764E+02 0.752E+01 -.852E+01 0.819E+02 -.188E-01 0.171E+01 -.542E+01 0.280E-03 0.253E-04 0.240E-04
-.522E+02 -.272E+02 0.500E+02 0.544E+02 0.313E+02 -.532E+02 -.221E+01 -.412E+01 0.317E+01 -.156E-03 -.494E-04 0.195E-03
-.249E+02 0.649E+02 0.411E+02 0.252E+02 -.699E+02 -.441E+02 -.237E+00 0.494E+01 0.294E+01 -.269E-03 0.463E-03 0.301E-03
-.593E+02 0.261E+02 -.433E+02 0.622E+02 -.266E+02 0.481E+02 -.291E+01 0.555E+00 -.483E+01 -.122E-03 0.211E-03 0.168E-03
0.164E+02 -.592E+02 -.453E+02 -.147E+02 0.633E+02 0.484E+02 -.180E+01 -.414E+01 -.319E+01 -.114E-02 -.637E-03 0.886E-03
0.634E+02 0.233E+02 -.381E+02 -.675E+02 -.262E+02 0.411E+02 0.403E+01 0.280E+01 -.291E+01 -.463E-04 0.155E-03 0.887E-04
0.526E+02 -.324E+02 0.489E+02 -.550E+02 0.346E+02 -.537E+02 0.239E+01 -.215E+01 0.470E+01 -.979E-03 -.668E-03 0.718E-03
0.240E+02 0.351E+02 0.354E+02 -.241E+02 -.351E+02 -.354E+02 0.530E-01 -.891E-02 -.266E-01 0.239E-03 -.461E-04 0.360E-03
-----------------------------------------------------------------------------------------------
0.474E+01 -.578E+02 -.884E+00 -.142E-13 -.426E-13 0.000E+00 -.473E+01 0.578E+02 0.870E+00 -.113E-01 0.229E-02 0.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23837 6.18102 4.96558 0.094025 -0.111811 -0.012444
5.84114 7.55361 4.30167 -0.023090 -0.002487 0.044356
5.83451 6.11857 6.49813 -0.047075 -0.009071 -0.048130
5.78356 4.82021 4.18654 -0.070038 0.106294 0.056684
3.62105 6.00162 4.84884 -0.044847 0.103395 -0.030579
5.23800 8.62378 3.58269 -0.059229 0.111701 -0.059735
6.09043 7.26021 7.32229 -0.042300 -0.033739 -0.021864
7.16855 4.57960 3.90469 -0.015906 -0.019253 0.018130
2.58891 6.91507 5.21723 0.238946 -0.006831 0.134868
5.68474 9.56870 3.93930 -0.103788 -0.075962 -0.047421
4.14411 8.66170 3.74241 0.167841 0.030625 -0.086328
5.44077 8.53424 2.49956 -0.040644 -0.066179 0.123260
5.31442 8.03605 7.20331 0.067403 0.008932 0.023671
7.07356 7.70084 7.09038 -0.031060 0.006019 -0.051313
6.09278 6.92836 8.36996 -0.017818 -0.038470 0.008960
7.59450 5.38788 3.29015 0.016334 0.004841 0.029377
7.21518 3.63736 3.34567 0.035392 -0.054396 -0.041731
7.73262 4.47767 4.84367 0.031722 0.025120 0.005760
2.96722 7.73931 5.84878 -0.084859 -0.018917 -0.034381
1.81477 6.37599 5.77866 -0.021732 -0.074069 0.055258
2.13410 7.33485 4.31123 -0.066463 0.082756 -0.092929
4.77042 3.86100 3.02515 0.017186 0.031504 0.026532
-----------------------------------------------------------------------------------
total drift: -0.001602 -0.010995 -0.002891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9285892757 eV
energy without entropy= -115.8722438401 energy(sigma->0) = -115.90980746
d Force = 0.2786848E-02[ 0.275E-03, 0.530E-02] d Energy = 0.2817601E-02-0.308E-04
d Force = 0.2669475E+01[ 0.276E+01, 0.258E+01] d Ewald = 0.2669488E+01-0.133E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8016455E-03 (-0.1993214E+00)
number of electron 57.0000006 magnetization
augmentation part 3.0814876 magnetization
free energy = -0.115929391537E+03 energy without entropy= -0.115873045537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3674686E-02 (-0.4229266E-02)
number of electron 57.0000006 magnetization
augmentation part 3.0810794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9859
0.9859
free energy = -0.115933066223E+03 energy without entropy= -0.115876720395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1601502E-03 (-0.1029639E-03)
number of electron 57.0000006 magnetization
augmentation part 3.0810806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
0.9759 2.2060
free energy = -0.115932906073E+03 energy without entropy= -0.115876560139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.5688180E-04 (-0.5806166E-04)
number of electron 57.0000006 magnetization
augmentation part 3.0812705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
2.3695 0.8722 0.8722
free energy = -0.115932849191E+03 energy without entropy= -0.115876503015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9053645E-05 (-0.1429451E-04)
number of electron 57.0000006 magnetization
augmentation part 3.0812128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
2.4582 0.8631 0.9580 0.9580
free energy = -0.115932858245E+03 energy without entropy= -0.115876512083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3244303E-05 (-0.3882052E-05)
number of electron 57.0000006 magnetization
augmentation part 3.0812128 magnetization
free energy = -0.115932855001E+03 energy without entropy= -0.115876508869E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6218 2 -79.8161 3 -79.6432 4 -80.1382 5 -79.7687
6 -58.9920 7 -58.8827 8 -58.8574 9 -59.0630 10 -41.1336
11 -41.2964 12 -41.1471 13 -41.2466 14 -41.0959 15 -41.1244
16 -41.1372 17 -41.1184 18 -41.1583 19 -41.4478 20 -41.2629
21 -41.2735 22 -39.1951
E-fermi : -2.9672 XC(G=0): -2.5524 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1751 2.00000
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4 -24.1346 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4063 2.00000
3 -24.2932 2.00000
4 -24.1346 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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4 -24.1342 2.00000
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23 -6.9644 2.00000
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25 -6.4014 2.00000
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40 2.2787 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.002 0.001 -0.010 -0.003 0.001
27.363 38.192 -0.007 -0.002 0.001 -0.013 -0.004 0.002
-0.005 -0.007 4.346 0.000 0.001 8.108 0.001 0.001
-0.002 -0.002 0.000 4.344 0.000 0.001 8.104 0.000
0.001 0.001 0.001 0.000 4.346 0.001 0.000 8.107
-0.010 -0.013 8.108 0.001 0.001 15.135 0.001 0.002
-0.003 -0.004 0.001 8.104 0.000 0.001 15.128 0.000
0.001 0.002 0.001 0.000 8.107 0.002 0.000 15.135
total augmentation occupancy for first ion, spin component: 1
12.790 -6.791 -0.122 -0.027 0.029 0.045 0.008 -0.016
-6.791 3.785 0.121 0.033 -0.027 -0.038 -0.008 0.013
-0.122 0.121 5.881 -0.010 0.324 -1.940 0.005 -0.148
-0.027 0.033 -0.010 5.636 0.276 0.005 -1.818 -0.110
0.029 -0.027 0.324 0.276 5.977 -0.148 -0.109 -1.963
0.045 -0.038 -1.940 0.005 -0.148 0.663 -0.002 0.059
0.008 -0.008 0.005 -1.818 -0.109 -0.002 0.612 0.042
-0.016 0.013 -0.148 -0.110 -1.963 0.059 0.042 0.670
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 790.67960 671.93332 313.09755 -301.72205 168.96249 -7.91092
Hartree 1470.04575 1389.27565 1144.09065 -202.93312 116.51800 -11.23390
E(xc) -233.44644 -233.45571 -233.89073 -0.19893 0.21878 0.08242
Local -2874.93959 -2677.51885 -2093.42752 492.01093 -278.16618 20.09845
n-local -116.40799 -117.73898 -120.55158 -3.16768 1.64021 0.36739
augment 21.74053 21.91893 23.37386 1.03690 -0.65618 -0.12797
Kinetic 926.21875 929.53317 951.02603 14.53643 -8.62648 -1.42908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8618565 -3.8049277 -4.0342188 -0.4375204 -0.1093582 -0.1536177
in kB -6.1873789 -6.0961690 -6.4635339 -0.7009853 -0.1752113 -0.2461228
external PRESSURE = -6.2490273 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.104E+02 0.244E+02 -.842E+00 -.107E+02 -.223E+02 0.153E+01 0.244E+00 -.211E+01 -.699E+00 0.392E-02 -.826E-02 0.476E-03
-.168E+03 -.127E+03 0.671E+02 0.198E+03 0.127E+03 -.599E+02 -.300E+02 0.653E+00 -.717E+01 0.977E-02 0.116E-01 0.116E-01
-.652E+02 0.151E+03 -.203E+03 0.704E+02 -.184E+03 0.213E+03 -.522E+01 0.327E+02 -.974E+01 -.946E-02 -.807E-02 0.106E-02
0.475E+02 0.212E+03 0.954E+02 -.718E+02 -.232E+03 -.101E+03 0.242E+02 0.196E+02 0.614E+01 0.522E-02 0.145E-01 -.321E-02
0.186E+03 0.155E+03 0.506E+02 -.192E+03 -.185E+03 -.644E+02 0.617E+01 0.306E+02 0.138E+02 -.442E-02 0.333E-02 -.144E-01
0.354E+02 -.179E+03 0.125E+03 -.381E+02 0.184E+03 -.128E+03 0.265E+01 -.548E+01 0.367E+01 0.403E-02 0.597E-02 -.891E-02
-.597E+02 -.119E+03 -.175E+03 0.613E+02 0.124E+03 0.179E+03 -.161E+01 -.514E+01 -.403E+01 0.158E-02 -.724E-03 0.434E-02
-.185E+03 0.970E+02 0.691E+02 0.192E+03 -.986E+02 -.708E+02 -.712E+01 0.162E+01 0.161E+01 -.337E-02 -.140E-02 0.117E-02
0.192E+03 -.806E+02 -.450E+02 -.198E+03 0.845E+02 0.466E+02 0.549E+01 -.390E+01 -.166E+01 -.722E-03 -.783E-02 0.796E-02
-.227E+02 -.733E+02 -.451E+01 0.249E+02 0.781E+02 0.624E+01 -.225E+01 -.484E+01 -.177E+01 0.300E-03 0.726E-03 -.139E-02
0.637E+02 -.367E+02 0.148E+02 -.691E+02 0.369E+02 -.142E+02 0.552E+01 -.272E+00 -.722E+00 0.123E-02 0.135E-02 -.152E-02
-.885E+01 -.178E+02 0.769E+02 0.986E+01 0.173E+02 -.823E+02 -.103E+01 0.435E+00 0.547E+01 0.362E-03 0.107E-02 -.291E-04
0.347E+02 -.628E+02 -.278E+02 -.386E+02 0.668E+02 0.273E+02 0.388E+01 -.398E+01 0.522E+00 0.608E-03 -.152E-03 0.113E-02
-.678E+02 -.402E+02 -.149E+02 0.728E+02 0.425E+02 0.136E+02 -.502E+01 -.225E+01 0.118E+01 0.754E-04 -.306E-03 0.102E-02
-.770E+01 0.684E+01 -.763E+02 0.771E+01 -.859E+01 0.817E+02 -.344E-01 0.171E+01 -.541E+01 0.377E-03 -.142E-03 0.360E-03
-.524E+02 -.270E+02 0.500E+02 0.546E+02 0.312E+02 -.532E+02 -.224E+01 -.411E+01 0.318E+01 -.607E-03 -.834E-03 0.686E-04
-.247E+02 0.650E+02 0.411E+02 0.250E+02 -.700E+02 -.440E+02 -.230E+00 0.494E+01 0.294E+01 -.403E-03 0.119E-03 0.162E-03
-.592E+02 0.262E+02 -.434E+02 0.622E+02 -.267E+02 0.483E+02 -.292E+01 0.559E+00 -.484E+01 -.723E-03 -.394E-03 -.685E-04
0.164E+02 -.593E+02 -.455E+02 -.147E+02 0.635E+02 0.487E+02 -.180E+01 -.419E+01 -.322E+01 -.359E-03 -.975E-03 0.143E-02
0.633E+02 0.238E+02 -.382E+02 -.673E+02 -.267E+02 0.412E+02 0.402E+01 0.283E+01 -.290E+01 0.290E-03 -.750E-03 0.766E-03
0.527E+02 -.324E+02 0.484E+02 -.552E+02 0.346E+02 -.531E+02 0.240E+01 -.213E+01 0.463E+01 -.824E-03 -.716E-03 0.172E-04
0.240E+02 0.351E+02 0.353E+02 -.240E+02 -.351E+02 -.352E+02 0.523E-01 -.106E-01 -.274E-01 0.898E-03 -.495E-03 0.112E-03
-----------------------------------------------------------------------------------------------
0.486E+01 -.573E+02 -.989E+00 0.146E-12 0.995E-13 0.000E+00 -.487E+01 0.573E+02 0.991E+00 0.777E-02 0.761E-02 0.217E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23998 6.18451 4.96474 -0.018458 -0.059435 -0.010051
5.84392 7.56003 4.30732 -0.042100 0.036357 0.024115
5.82921 6.11846 6.49855 -0.025001 0.031239 0.012414
5.78458 4.82825 4.18408 -0.067105 0.043118 0.028371
3.62032 6.00654 4.84170 0.068498 0.072320 -0.027649
5.24170 8.62578 3.57825 -0.007925 0.076182 -0.043894
6.09022 7.25978 7.32453 -0.023701 -0.116192 -0.007723
7.16764 4.57953 3.90556 -0.008345 -0.019841 0.002627
2.58744 6.91106 5.22236 0.126842 -0.007279 -0.059148
5.68468 9.57331 3.92975 -0.080991 -0.060689 -0.033891
4.14925 8.66512 3.73146 0.095390 0.014598 -0.059144
5.44727 8.52993 2.49732 -0.022091 -0.074317 0.091673
5.31744 8.03592 7.20905 0.011635 0.052728 0.010152
7.07253 7.69831 7.09043 -0.000950 0.013557 -0.061347
6.09546 6.92736 8.37259 -0.020803 -0.045177 -0.013018
7.59799 5.38424 3.29124 0.030745 0.031333 0.010151
7.21244 3.63733 3.34666 0.025697 -0.063850 -0.038573
7.73063 4.47686 4.84414 0.039010 0.017772 0.031646
2.96175 7.73306 5.85235 -0.038249 0.063504 0.039022
1.81729 6.36583 5.78209 -0.031715 -0.086969 0.074770
2.12431 7.33331 4.31714 -0.026981 0.049903 0.002789
4.76765 3.86313 3.02458 0.016598 0.031137 0.026708
-----------------------------------------------------------------------------------
total drift: 0.002991 -0.009876 0.003849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9328550005 eV
energy without entropy= -115.8765088687 energy(sigma->0) = -115.91407296
d Force = 0.4279347E-02[ 0.303E-02, 0.553E-02] d Energy = 0.4265725E-02 0.136E-04
d Force = 0.3217255E+00[ 0.373E+00, 0.270E+00] d Ewald = 0.3216966E+00 0.289E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004266 1 .order -0.004279 -0.005530 -0.003029
(g-gl).g = 0.142E-01 g.g = 0.143E-01 gl.gl = 0.142E-01
g(Force) = 0.143E-01 g(Stress)= 0.000E+00 ortho = 0.498E-03
gamma = 1.00158
trial = 0.37344
opt step = 0.82577 (harmonic = 0.82577) maximal distance =0.01777411
next E = -115.934703 (d E = -0.00611)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3312322E-02 (-0.2925562E+00)
number of electron 57.0000025 magnetization
augmentation part 3.0827447 magnetization
free energy = -0.115929545922E+03 energy without entropy= -0.115873199115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5412433E-02 (-0.6219888E-02)
number of electron 57.0000025 magnetization
augmentation part 3.0823685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9884
0.9884
free energy = -0.115934958356E+03 energy without entropy= -0.115878611714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2429607E-03 (-0.1486306E-03)
number of electron 57.0000025 magnetization
augmentation part 3.0823271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
0.9744 2.2332
free energy = -0.115934715395E+03 energy without entropy= -0.115878368639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9254078E-04 (-0.8607472E-04)
number of electron 57.0000025 magnetization
augmentation part 3.0824991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
2.3731 0.8702 0.8702
free energy = -0.115934622855E+03 energy without entropy= -0.115878275823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1264594E-04 (-0.2139450E-04)
number of electron 57.0000025 magnetization
augmentation part 3.0824544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.4587 0.8646 0.9502 0.9502
free energy = -0.115934635500E+03 energy without entropy= -0.115878288480E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4688052E-05 (-0.5647849E-05)
number of electron 57.0000025 magnetization
augmentation part 3.0824544 magnetization
free energy = -0.115934630812E+03 energy without entropy= -0.115878283826E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6159 2 -79.8096 3 -79.6455 4 -80.1469 5 -79.7514
6 -58.9831 7 -58.8812 8 -58.8603 9 -59.0435 10 -41.1420
11 -41.3133 12 -41.1560 13 -41.2712 14 -41.1095 15 -41.1228
16 -41.1471 17 -41.1234 18 -41.1700 19 -41.4735 20 -41.2523
21 -41.2105 22 -39.2080
E-fermi : -2.9881 XC(G=0): -2.5494 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1753 2.00000
2 -24.4127 2.00000
3 -24.2811 2.00000
4 -24.1227 2.00000
5 -16.7992 2.00000
6 -16.1605 2.00000
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8 -15.9091 2.00000
9 -12.6617 2.00000
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37 1.7208 -0.00000
38 1.9026 -0.00000
39 2.0702 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1760 2.00000
2 -24.4130 2.00000
3 -24.2815 2.00000
4 -24.1230 2.00000
5 -16.7990 2.00000
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24 -6.5485 2.00000
25 -6.4059 2.00000
26 -6.1384 2.00000
27 -5.8387 2.00000
28 -5.6617 2.00000
29 -2.9846 0.96977
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31 0.1116 -0.00000
32 0.7364 -0.00000
33 1.1658 -0.00000
34 1.2803 -0.00000
35 1.3754 -0.00000
36 1.4311 -0.00000
37 1.6363 -0.00000
38 1.7031 -0.00000
39 1.7223 -0.00000
40 2.0298 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1758 2.00000
2 -24.4131 2.00000
3 -24.2815 2.00000
4 -24.1231 2.00000
5 -16.7992 2.00000
6 -16.1609 2.00000
7 -16.0105 2.00000
8 -15.9092 2.00000
9 -12.6621 2.00000
10 -11.4561 2.00000
11 -11.2788 2.00000
12 -11.1713 2.00000
13 -10.3445 2.00000
14 -10.2558 2.00000
15 -10.1222 2.00000
16 -10.1167 2.00000
17 -9.9945 2.00000
18 -9.7844 2.00000
19 -9.7296 2.00000
20 -9.6524 2.00000
21 -7.4695 2.00000
22 -7.2622 2.00000
23 -6.9598 2.00000
24 -6.5493 2.00000
25 -6.4055 2.00000
26 -6.1392 2.00000
27 -5.8369 2.00000
28 -5.6611 2.00000
29 -2.9917 1.03030
30 -0.1383 -0.00000
31 0.3203 -0.00000
32 0.9009 -0.00000
33 0.9972 -0.00000
34 1.1631 -0.00000
35 1.2675 -0.00000
36 1.4647 -0.00000
37 1.4842 -0.00000
38 1.6576 -0.00000
39 1.7442 -0.00000
40 2.2431 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1759 2.00000
2 -24.4131 2.00000
3 -24.2815 2.00000
4 -24.1230 2.00000
5 -16.7993 2.00000
6 -16.1606 2.00000
7 -16.0107 2.00000
8 -15.9094 2.00000
9 -12.6617 2.00000
10 -11.4557 2.00000
11 -11.2786 2.00000
12 -11.1717 2.00000
13 -10.3475 2.00000
14 -10.2550 2.00000
15 -10.1217 2.00000
16 -10.1125 2.00000
17 -9.9946 2.00000
18 -9.7830 2.00000
19 -9.7318 2.00000
20 -9.6555 2.00000
21 -7.4710 2.00000
22 -7.2601 2.00000
23 -6.9600 2.00000
24 -6.5472 2.00000
25 -6.4062 2.00000
26 -6.1390 2.00000
27 -5.8403 2.00000
28 -5.6610 2.00000
29 -2.9840 0.96512
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33 1.0260 -0.00000
34 1.2217 -0.00000
35 1.2439 -0.00000
36 1.4583 -0.00000
37 1.4920 -0.00000
38 1.6678 -0.00000
39 1.8748 -0.00000
40 2.1231 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1758 2.00000
2 -24.4132 2.00000
3 -24.2814 2.00000
4 -24.1231 2.00000
5 -16.7988 2.00000
6 -16.1607 2.00000
7 -16.0107 2.00000
8 -15.9100 2.00000
9 -12.6616 2.00000
10 -11.4557 2.00000
11 -11.2783 2.00000
12 -11.1706 2.00000
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14 -10.2562 2.00000
15 -10.1214 2.00000
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19 -9.7307 2.00000
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22 -7.2591 2.00000
23 -6.9587 2.00000
24 -6.5487 2.00000
25 -6.4059 2.00000
26 -6.1390 2.00000
27 -5.8371 2.00000
28 -5.6614 2.00000
29 -2.9929 1.04043
30 0.1130 -0.00000
31 0.2654 -0.00000
32 0.5809 -0.00000
33 0.6882 -0.00000
34 1.1655 -0.00000
35 1.3210 -0.00000
36 1.5976 -0.00000
37 1.7419 -0.00000
38 1.8150 -0.00000
39 1.8632 -0.00000
40 2.0401 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1758 2.00000
2 -24.4132 2.00000
3 -24.2814 2.00000
4 -24.1230 2.00000
5 -16.7991 2.00000
6 -16.1608 2.00000
7 -16.0107 2.00000
8 -15.9093 2.00000
9 -12.6619 2.00000
10 -11.4563 2.00000
11 -11.2788 2.00000
12 -11.1716 2.00000
13 -10.3453 2.00000
14 -10.2556 2.00000
15 -10.1214 2.00000
16 -10.1137 2.00000
17 -9.9950 2.00000
18 -9.7844 2.00000
19 -9.7323 2.00000
20 -9.6528 2.00000
21 -7.4695 2.00000
22 -7.2614 2.00000
23 -6.9592 2.00000
24 -6.5473 2.00000
25 -6.4062 2.00000
26 -6.1392 2.00000
27 -5.8386 2.00000
28 -5.6609 2.00000
29 -2.9916 1.02978
30 0.1199 -0.00000
31 0.3007 -0.00000
32 0.5334 -0.00000
33 0.7338 -0.00000
34 1.0445 -0.00000
35 1.3471 -0.00000
36 1.5072 -0.00000
37 1.7185 -0.00000
38 1.7846 -0.00000
39 1.9476 -0.00000
40 2.1043 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1759 2.00000
2 -24.4131 2.00000
3 -24.2814 2.00000
4 -24.1230 2.00000
5 -16.7989 2.00000
6 -16.1603 2.00000
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10 -11.4552 2.00000
11 -11.2781 2.00000
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19 -9.7329 2.00000
20 -9.6547 2.00000
21 -7.4744 2.00000
22 -7.2570 2.00000
23 -6.9590 2.00000
24 -6.5467 2.00000
25 -6.4066 2.00000
26 -6.1382 2.00000
27 -5.8403 2.00000
28 -5.6618 2.00000
29 -2.9851 0.97436
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33 0.7299 -0.00000
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35 1.4293 -0.00000
36 1.4872 -0.00000
37 1.7649 -0.00000
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39 1.9650 -0.00000
40 2.1884 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1757 2.00000
2 -24.4127 2.00000
3 -24.2810 2.00000
4 -24.1226 2.00000
5 -16.7985 2.00000
6 -16.1604 2.00000
7 -16.0108 2.00000
8 -15.9099 2.00000
9 -12.6611 2.00000
10 -11.4554 2.00000
11 -11.2779 2.00000
12 -11.1705 2.00000
13 -10.3467 2.00000
14 -10.2557 2.00000
15 -10.1200 2.00000
16 -10.1142 2.00000
17 -9.9941 2.00000
18 -9.7849 2.00000
19 -9.7328 2.00000
20 -9.6514 2.00000
21 -7.4721 2.00000
22 -7.2579 2.00000
23 -6.9575 2.00000
24 -6.5461 2.00000
25 -6.4059 2.00000
26 -6.1380 2.00000
27 -5.8381 2.00000
28 -5.6606 2.00000
29 -2.9925 1.03677
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31 0.4467 -0.00000
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35 0.9410 -0.00000
36 1.2046 -0.00000
37 1.3372 -0.00000
38 2.0948 -0.00000
39 2.1815 -0.00000
40 2.2927 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.362 -0.005 -0.002 0.001 -0.010 -0.003 0.002
27.362 38.191 -0.007 -0.002 0.001 -0.013 -0.005 0.002
-0.005 -0.007 4.346 0.000 0.001 8.108 0.001 0.001
-0.002 -0.002 0.000 4.344 0.000 0.001 8.104 0.000
0.001 0.001 0.001 0.000 4.346 0.001 0.000 8.107
-0.010 -0.013 8.108 0.001 0.001 15.135 0.001 0.002
-0.003 -0.005 0.001 8.104 0.000 0.001 15.128 0.000
0.002 0.002 0.001 0.000 8.107 0.002 0.000 15.134
total augmentation occupancy for first ion, spin component: 1
12.806 -6.801 -0.152 -0.028 0.077 0.057 0.008 -0.035
-6.801 3.790 0.140 0.034 -0.054 -0.045 -0.008 0.024
-0.152 0.140 5.911 0.012 0.306 -1.951 -0.003 -0.141
-0.028 0.034 0.012 5.664 0.274 -0.004 -1.829 -0.110
0.077 -0.054 0.306 0.274 5.939 -0.141 -0.109 -1.949
0.057 -0.045 -1.951 -0.004 -0.141 0.667 0.002 0.056
0.008 -0.008 -0.003 -1.829 -0.109 0.002 0.616 0.042
-0.035 0.024 -0.141 -0.110 -1.949 0.056 0.042 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 790.14051 666.37901 318.66243 -300.56303 169.99868 -8.30034
Hartree 1470.08577 1385.14994 1147.72134 -201.71741 116.44351 -11.31495
E(xc) -233.47611 -233.49951 -233.92102 -0.19870 0.22011 0.08380
Local -2874.37702 -2668.04080 -2102.37844 489.65245 -278.87727 20.51816
n-local -116.59423 -117.83255 -120.53194 -3.19212 1.66155 0.35953
augment 21.74554 21.94063 23.35245 1.03455 -0.66251 -0.12560
Kinetic 926.49811 930.01602 950.86694 14.54382 -8.74843 -1.46960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7298916 -3.6397203 -3.9807164 -0.4404489 0.0356298 -0.2490055
in kB -5.9759477 -5.8314774 -6.3778136 -0.7056773 0.0570853 -0.3989509
external PRESSURE = -6.0617462 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+02 0.237E+02 -.763E+00 -.110E+02 -.217E+02 0.148E+01 0.692E-02 -.198E+01 -.723E+00 0.572E-02 -.110E-01 0.217E-03
-.168E+03 -.129E+03 0.647E+02 0.198E+03 0.129E+03 -.571E+02 -.299E+02 0.359E+00 -.762E+01 0.126E-01 0.140E-01 0.133E-01
-.635E+02 0.152E+03 -.204E+03 0.685E+02 -.184E+03 0.214E+03 -.493E+01 0.327E+02 -.985E+01 -.107E-01 -.112E-01 0.129E-02
0.471E+02 0.211E+03 0.967E+02 -.714E+02 -.231E+03 -.103E+03 0.242E+02 0.194E+02 0.640E+01 0.724E-02 0.165E-01 -.447E-02
0.185E+03 0.154E+03 0.536E+02 -.191E+03 -.184E+03 -.681E+02 0.595E+01 0.303E+02 0.145E+02 -.327E-02 0.238E-02 -.182E-01
0.348E+02 -.178E+03 0.125E+03 -.374E+02 0.183E+03 -.129E+03 0.265E+01 -.544E+01 0.370E+01 0.559E-02 0.772E-02 -.113E-01
-.599E+02 -.118E+03 -.174E+03 0.615E+02 0.123E+03 0.179E+03 -.161E+01 -.517E+01 -.401E+01 0.205E-02 -.121E-02 0.554E-02
-.185E+03 0.980E+02 0.687E+02 0.192E+03 -.997E+02 -.703E+02 -.713E+01 0.168E+01 0.159E+01 -.420E-02 -.270E-02 0.102E-02
0.193E+03 -.799E+02 -.462E+02 -.198E+03 0.837E+02 0.478E+02 0.542E+01 -.385E+01 -.185E+01 -.832E-04 -.983E-02 0.950E-02
-.225E+02 -.734E+02 -.415E+01 0.247E+02 0.782E+02 0.588E+01 -.224E+01 -.488E+01 -.174E+01 0.449E-03 0.111E-02 -.180E-02
0.639E+02 -.365E+02 0.152E+02 -.694E+02 0.368E+02 -.146E+02 0.556E+01 -.286E+00 -.685E+00 0.176E-02 0.182E-02 -.199E-02
-.911E+01 -.173E+02 0.770E+02 0.102E+02 0.168E+02 -.824E+02 -.105E+01 0.475E+00 0.548E+01 0.561E-03 0.141E-02 -.104E-03
0.347E+02 -.629E+02 -.280E+02 -.386E+02 0.670E+02 0.275E+02 0.390E+01 -.403E+01 0.507E+00 0.882E-03 -.110E-03 0.146E-02
-.679E+02 -.401E+02 -.148E+02 0.730E+02 0.424E+02 0.135E+02 -.504E+01 -.225E+01 0.120E+01 -.131E-04 -.378E-03 0.129E-02
-.791E+01 0.693E+01 -.762E+02 0.794E+01 -.869E+01 0.816E+02 -.532E-01 0.170E+01 -.540E+01 0.491E-03 -.282E-03 0.552E-03
-.527E+02 -.269E+02 0.500E+02 0.550E+02 0.310E+02 -.532E+02 -.227E+01 -.410E+01 0.319E+01 -.868E-03 -.130E-02 -.599E-05
-.246E+02 0.650E+02 0.410E+02 0.248E+02 -.701E+02 -.440E+02 -.222E+00 0.494E+01 0.295E+01 -.544E-03 0.327E-04 0.126E-03
-.591E+02 0.263E+02 -.435E+02 0.621E+02 -.269E+02 0.484E+02 -.293E+01 0.565E+00 -.485E+01 -.104E-02 -.724E-03 -.214E-03
0.165E+02 -.593E+02 -.457E+02 -.147E+02 0.638E+02 0.491E+02 -.181E+01 -.425E+01 -.327E+01 -.206E-03 -.110E-02 0.180E-02
0.631E+02 0.244E+02 -.383E+02 -.671E+02 -.274E+02 0.412E+02 0.401E+01 0.288E+01 -.290E+01 0.355E-03 -.114E-02 0.969E-03
0.529E+02 -.323E+02 0.479E+02 -.553E+02 0.345E+02 -.523E+02 0.241E+01 -.210E+01 0.454E+01 -.949E-03 -.853E-03 -.172E-03
0.239E+02 0.351E+02 0.351E+02 -.240E+02 -.350E+02 -.351E+02 0.516E-01 -.127E-01 -.284E-01 0.129E-02 -.797E-03 0.272E-04
-----------------------------------------------------------------------------------------------
0.501E+01 -.567E+02 -.113E+01 -.320E-13 -.149E-12 -.213E-13 -.502E+01 0.567E+02 0.113E+01 0.171E-01 0.243E-02 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24192 6.18873 4.96373 -0.152869 0.018292 -0.009752
5.84730 7.56781 4.31416 -0.070130 0.081984 -0.003585
5.82280 6.11833 6.49906 0.001028 0.078744 0.085605
5.78581 4.83799 4.18110 -0.065737 -0.036350 -0.009086
3.61943 6.01249 4.83305 0.202021 0.037466 -0.022451
5.24618 8.62820 3.57286 0.058570 0.033471 -0.025569
6.08996 7.25925 7.32723 0.001346 -0.218534 0.007003
7.16655 4.57944 3.90661 0.000066 -0.019643 -0.016333
2.58566 6.90621 5.22858 -0.010151 -0.010273 -0.291666
5.68462 9.57889 3.91818 -0.053993 -0.044526 -0.017316
4.15548 8.66927 3.71820 0.009129 -0.005353 -0.026086
5.45515 8.52470 2.49459 0.000348 -0.084502 0.056898
5.32110 8.03576 7.21601 -0.056109 0.105976 -0.005449
7.07128 7.69524 7.09048 0.035309 0.021980 -0.073086
6.09870 6.92614 8.37577 -0.024603 -0.053765 -0.039342
7.60221 5.37984 3.29255 0.048370 0.061760 -0.012019
7.20913 3.63730 3.34787 0.013799 -0.076012 -0.034233
7.72823 4.47589 4.84471 0.047704 0.008310 0.064114
2.95513 7.72549 5.85668 0.019291 0.164564 0.130195
1.82033 6.35353 5.78625 -0.041577 -0.103170 0.097601
2.11245 7.33145 4.32429 0.022237 0.009480 0.116997
4.76429 3.86571 3.02389 0.015951 0.030099 0.027557
-----------------------------------------------------------------------------------
total drift: 0.007100 0.003611 -0.003020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9346308124 eV
energy without entropy= -115.8782838264 energy(sigma->0) = -115.91584848
d Force = 0.1849701E-02[ 0.305E-04, 0.367E-02] d Energy = 0.1775812E-02 0.739E-04
d Force = 0.5285555E+00[ 0.605E+00, 0.452E+00] d Ewald = 0.5285139E+00 0.415E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9187969E-03 (-0.1543603E+00)
number of electron 57.0000043 magnetization
augmentation part 3.0833684 magnetization
free energy = -0.115935554297E+03 energy without entropy= -0.115879207133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2914005E-02 (-0.3281770E-02)
number of electron 57.0000043 magnetization
augmentation part 3.0835364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
0.9783
free energy = -0.115938468302E+03 energy without entropy= -0.115882121264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1197210E-03 (-0.7039376E-04)
number of electron 57.0000043 magnetization
augmentation part 3.0833979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
0.9652 2.3566
free energy = -0.115938348581E+03 energy without entropy= -0.115882001418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3722529E-04 (-0.4801198E-04)
number of electron 57.0000043 magnetization
augmentation part 3.0835025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
2.3760 0.8602 0.8602
free energy = -0.115938311356E+03 energy without entropy= -0.115881963973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7061265E-05 (-0.1200524E-04)
number of electron 57.0000043 magnetization
augmentation part 3.0834655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
2.4534 0.8717 0.8917 0.8917
free energy = -0.115938318417E+03 energy without entropy= -0.115881971053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1308214E-05 (-0.1859541E-05)
number of electron 57.0000043 magnetization
augmentation part 3.0834655 magnetization
free energy = -0.115938317109E+03 energy without entropy= -0.115881969752E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6145 2 -79.7992 3 -79.6473 4 -80.1538 5 -79.7588
6 -58.9710 7 -58.8763 8 -58.8668 9 -59.0457 10 -41.1550
11 -41.3156 12 -41.1666 13 -41.2508 14 -41.0948 15 -41.1238
16 -41.1481 17 -41.1236 18 -41.1710 19 -41.4580 20 -41.2257
21 -41.2095 22 -39.2153
E-fermi : -2.9995 XC(G=0): -2.5456 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1800 2.00000
2 -24.4164 2.00000
3 -24.2848 2.00000
4 -24.1247 2.00000
5 -16.8010 2.00000
6 -16.1633 2.00000
7 -16.0045 2.00000
8 -15.9104 2.00000
9 -12.6645 2.00000
10 -11.4600 2.00000
11 -11.2795 2.00000
12 -11.1743 2.00000
13 -10.3407 2.00000
14 -10.2545 2.00000
15 -10.1213 2.00000
16 -10.1151 2.00000
17 -9.9937 2.00000
18 -9.7787 2.00000
19 -9.7284 2.00000
20 -9.6536 2.00000
21 -7.4679 2.00000
22 -7.2550 2.00000
23 -6.9579 2.00000
24 -6.5461 2.00000
25 -6.4026 2.00000
26 -6.1330 2.00000
27 -5.8388 2.00000
28 -5.6615 2.00000
29 -2.9940 0.95364
30 -0.2740 -0.00000
31 0.7174 -0.00000
32 0.8246 -0.00000
33 0.9466 -0.00000
34 1.1255 -0.00000
35 1.1556 -0.00000
36 1.2930 -0.00000
37 1.7248 -0.00000
38 1.9090 -0.00000
39 2.0730 -0.00000
40 2.1638 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1806 2.00000
2 -24.4167 2.00000
3 -24.2852 2.00000
4 -24.1250 2.00000
5 -16.8008 2.00000
6 -16.1633 2.00000
7 -16.0049 2.00000
8 -15.9114 2.00000
9 -12.6642 2.00000
10 -11.4600 2.00000
11 -11.2793 2.00000
12 -11.1742 2.00000
13 -10.3429 2.00000
14 -10.2556 2.00000
15 -10.1219 2.00000
16 -10.1157 2.00000
17 -9.9937 2.00000
18 -9.7799 2.00000
19 -9.7300 2.00000
20 -9.6535 2.00000
21 -7.4723 2.00000
22 -7.2526 2.00000
23 -6.9576 2.00000
24 -6.5464 2.00000
25 -6.4041 2.00000
26 -6.1335 2.00000
27 -5.8399 2.00000
28 -5.6631 2.00000
29 -2.9959 0.96988
30 0.0234 -0.00000
31 0.1125 -0.00000
32 0.7406 -0.00000
33 1.1677 -0.00000
34 1.2846 -0.00000
35 1.3779 -0.00000
36 1.4319 -0.00000
37 1.6383 -0.00000
38 1.7052 -0.00000
39 1.7292 -0.00000
40 2.0326 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1805 2.00000
2 -24.4168 2.00000
3 -24.2852 2.00000
4 -24.1251 2.00000
5 -16.8010 2.00000
6 -16.1638 2.00000
7 -16.0048 2.00000
8 -15.9106 2.00000
9 -12.6649 2.00000
10 -11.4610 2.00000
11 -11.2800 2.00000
12 -11.1748 2.00000
13 -10.3389 2.00000
14 -10.2558 2.00000
15 -10.1227 2.00000
16 -10.1160 2.00000
17 -9.9947 2.00000
18 -9.7802 2.00000
19 -9.7296 2.00000
20 -9.6514 2.00000
21 -7.4670 2.00000
22 -7.2570 2.00000
23 -6.9579 2.00000
24 -6.5472 2.00000
25 -6.4037 2.00000
26 -6.1343 2.00000
27 -5.8381 2.00000
28 -5.6625 2.00000
29 -3.0030 1.03021
30 -0.1334 -0.00000
31 0.3215 -0.00000
32 0.9049 -0.00000
33 0.9987 -0.00000
34 1.1638 -0.00000
35 1.2693 -0.00000
36 1.4685 -0.00000
37 1.4847 -0.00000
38 1.6613 -0.00000
39 1.7480 -0.00000
40 2.2483 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1805 2.00000
2 -24.4168 2.00000
3 -24.2853 2.00000
4 -24.1251 2.00000
5 -16.8010 2.00000
6 -16.1634 2.00000
7 -16.0050 2.00000
8 -15.9107 2.00000
9 -12.6645 2.00000
10 -11.4605 2.00000
11 -11.2798 2.00000
12 -11.1753 2.00000
13 -10.3420 2.00000
14 -10.2550 2.00000
15 -10.1196 2.00000
16 -10.1144 2.00000
17 -9.9948 2.00000
18 -9.7788 2.00000
19 -9.7319 2.00000
20 -9.6544 2.00000
21 -7.4686 2.00000
22 -7.2548 2.00000
23 -6.9582 2.00000
24 -6.5451 2.00000
25 -6.4043 2.00000
26 -6.1341 2.00000
27 -5.8416 2.00000
28 -5.6624 2.00000
29 -2.9954 0.96517
30 -0.0304 -0.00000
31 0.2078 -0.00000
32 0.8320 -0.00000
33 1.0268 -0.00000
34 1.2234 -0.00000
35 1.2457 -0.00000
36 1.4607 -0.00000
37 1.4979 -0.00000
38 1.6718 -0.00000
39 1.8776 -0.00000
40 2.1305 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1804 2.00000
2 -24.4169 2.00000
3 -24.2851 2.00000
4 -24.1251 2.00000
5 -16.8006 2.00000
6 -16.1636 2.00000
7 -16.0050 2.00000
8 -15.9113 2.00000
9 -12.6644 2.00000
10 -11.4605 2.00000
11 -11.2795 2.00000
12 -11.1742 2.00000
13 -10.3407 2.00000
14 -10.2562 2.00000
15 -10.1228 2.00000
16 -10.1158 2.00000
17 -9.9943 2.00000
18 -9.7811 2.00000
19 -9.7306 2.00000
20 -9.6506 2.00000
21 -7.4702 2.00000
22 -7.2539 2.00000
23 -6.9568 2.00000
24 -6.5466 2.00000
25 -6.4041 2.00000
26 -6.1341 2.00000
27 -5.8383 2.00000
28 -5.6629 2.00000
29 -3.0042 1.04030
30 0.1192 -0.00000
31 0.2659 -0.00000
32 0.5832 -0.00000
33 0.6919 -0.00000
34 1.1667 -0.00000
35 1.3218 -0.00000
36 1.5994 -0.00000
37 1.7487 -0.00000
38 1.8228 -0.00000
39 1.8656 -0.00000
40 2.0408 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1805 2.00000
2 -24.4169 2.00000
3 -24.2852 2.00000
4 -24.1250 2.00000
5 -16.8008 2.00000
6 -16.1637 2.00000
7 -16.0050 2.00000
8 -15.9107 2.00000
9 -12.6647 2.00000
10 -11.4611 2.00000
11 -11.2800 2.00000
12 -11.1752 2.00000
13 -10.3396 2.00000
14 -10.2557 2.00000
15 -10.1197 2.00000
16 -10.1152 2.00000
17 -9.9953 2.00000
18 -9.7802 2.00000
19 -9.7325 2.00000
20 -9.6515 2.00000
21 -7.4670 2.00000
22 -7.2562 2.00000
23 -6.9574 2.00000
24 -6.5452 2.00000
25 -6.4043 2.00000
26 -6.1342 2.00000
27 -5.8399 2.00000
28 -5.6623 2.00000
29 -3.0030 1.02974
30 0.1225 -0.00000
31 0.3052 -0.00000
32 0.5364 -0.00000
33 0.7349 -0.00000
34 1.0466 -0.00000
35 1.3473 -0.00000
36 1.5124 -0.00000
37 1.7168 -0.00000
38 1.7915 -0.00000
39 1.9523 -0.00000
40 2.1068 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1805 2.00000
2 -24.4168 2.00000
3 -24.2851 2.00000
4 -24.1250 2.00000
5 -16.8006 2.00000
6 -16.1632 2.00000
7 -16.0052 2.00000
8 -15.9114 2.00000
9 -12.6640 2.00000
10 -11.4601 2.00000
11 -11.2794 2.00000
12 -11.1744 2.00000
13 -10.3436 2.00000
14 -10.2554 2.00000
15 -10.1189 2.00000
16 -10.1149 2.00000
17 -9.9942 2.00000
18 -9.7799 2.00000
19 -9.7329 2.00000
20 -9.6536 2.00000
21 -7.4720 2.00000
22 -7.2517 2.00000
23 -6.9571 2.00000
24 -6.5446 2.00000
25 -6.4047 2.00000
26 -6.1332 2.00000
27 -5.8415 2.00000
28 -5.6632 2.00000
29 -2.9964 0.97436
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31 0.3016 -0.00000
32 0.4241 -0.00000
33 0.7361 -0.00000
34 0.9180 -0.00000
35 1.4346 -0.00000
36 1.4877 -0.00000
37 1.7696 -0.00000
38 1.8125 -0.00000
39 1.9646 -0.00000
40 2.1909 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1803 2.00000
2 -24.4164 2.00000
3 -24.2848 2.00000
4 -24.1246 2.00000
5 -16.8002 2.00000
6 -16.1633 2.00000
7 -16.0051 2.00000
8 -15.9112 2.00000
9 -12.6639 2.00000
10 -11.4603 2.00000
11 -11.2792 2.00000
12 -11.1741 2.00000
13 -10.3410 2.00000
14 -10.2558 2.00000
15 -10.1190 2.00000
16 -10.1150 2.00000
17 -9.9944 2.00000
18 -9.7808 2.00000
19 -9.7330 2.00000
20 -9.6502 2.00000
21 -7.4696 2.00000
22 -7.2526 2.00000
23 -6.9557 2.00000
24 -6.5440 2.00000
25 -6.4040 2.00000
26 -6.1331 2.00000
27 -5.8394 2.00000
28 -5.6621 2.00000
29 -3.0038 1.03669
30 0.3740 -0.00000
31 0.4506 -0.00000
32 0.4834 -0.00000
33 0.7200 -0.00000
34 0.8078 -0.00000
35 0.9434 -0.00000
36 1.2100 -0.00000
37 1.3387 -0.00000
38 2.1001 -0.00000
39 2.1838 -0.00000
40 2.3038 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.362 -0.005 -0.002 0.001 -0.010 -0.003 0.002
27.362 38.191 -0.007 -0.002 0.001 -0.014 -0.005 0.002
-0.005 -0.007 4.346 0.000 0.001 8.108 0.001 0.001
-0.002 -0.002 0.000 4.344 0.000 0.001 8.104 0.000
0.001 0.001 0.001 0.000 4.346 0.001 0.000 8.107
-0.010 -0.014 8.108 0.001 0.001 15.135 0.001 0.002
-0.003 -0.005 0.001 8.104 0.000 0.001 15.128 0.000
0.002 0.002 0.001 0.000 8.107 0.002 0.000 15.134
total augmentation occupancy for first ion, spin component: 1
12.824 -6.812 -0.180 -0.039 0.054 0.068 0.013 -0.026
-6.812 3.797 0.157 0.041 -0.040 -0.051 -0.011 0.019
-0.180 0.157 5.917 0.030 0.297 -1.954 -0.011 -0.138
-0.039 0.041 0.030 5.663 0.275 -0.011 -1.829 -0.110
0.054 -0.040 0.297 0.275 5.957 -0.137 -0.110 -1.955
0.068 -0.051 -1.954 -0.011 -0.137 0.668 0.005 0.055
0.013 -0.011 -0.011 -1.829 -0.110 0.005 0.616 0.043
-0.026 0.019 -0.138 -0.110 -1.955 0.055 0.043 0.667
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 789.74554 662.33981 322.89173 -299.37940 170.30193 -7.52896
Hartree 1469.65258 1382.42253 1150.66489 -200.68020 116.07794 -10.91464
E(xc) -233.48895 -233.51418 -233.92595 -0.19818 0.22158 0.08587
Local -2873.55829 -2661.49883 -2109.29219 487.43225 -278.68102 19.42587
n-local -116.59029 -117.90797 -120.55248 -3.19519 1.66644 0.35192
augment 21.74914 21.96607 23.34239 1.03147 -0.66335 -0.12834
Kinetic 926.57655 930.30362 950.67218 14.55330 -8.80650 -1.53264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6661841 -3.6414130 -3.9518981 -0.4359607 0.1170310 -0.2409161
in kB -5.8738770 -5.8341893 -6.3316416 -0.6984863 0.1875044 -0.3859903
external PRESSURE = -6.0132360 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.104E+02 0.232E+02 -.922E+00 -.106E+02 -.212E+02 0.160E+01 0.809E-01 -.188E+01 -.668E+00 0.933E-03 -.798E-02 -.119E-02
-.168E+03 -.130E+03 0.628E+02 0.198E+03 0.130E+03 -.548E+02 -.299E+02 0.192E+00 -.799E+01 0.456E-02 0.138E-01 0.608E-02
-.623E+02 0.152E+03 -.204E+03 0.670E+02 -.185E+03 0.214E+03 -.470E+01 0.327E+02 -.976E+01 -.970E-02 -.735E-02 0.548E-02
0.466E+02 0.211E+03 0.975E+02 -.708E+02 -.230E+03 -.104E+03 0.242E+02 0.192E+02 0.657E+01 -.136E-02 0.105E-01 -.487E-02
0.185E+03 0.152E+03 0.554E+02 -.190E+03 -.182E+03 -.703E+02 0.583E+01 0.301E+02 0.148E+02 0.102E-01 -.116E-02 -.166E-01
0.344E+02 -.177E+03 0.125E+03 -.369E+02 0.182E+03 -.129E+03 0.262E+01 -.542E+01 0.374E+01 0.447E-02 0.347E-02 -.769E-02
-.602E+02 -.117E+03 -.175E+03 0.619E+02 0.122E+03 0.179E+03 -.164E+01 -.513E+01 -.403E+01 0.737E-03 -.626E-02 0.310E-02
-.184E+03 0.986E+02 0.683E+02 0.192E+03 -.100E+03 -.699E+02 -.712E+01 0.173E+01 0.157E+01 -.630E-03 -.300E-02 -.245E-03
0.193E+03 -.791E+02 -.468E+02 -.199E+03 0.830E+02 0.485E+02 0.542E+01 -.383E+01 -.185E+01 -.226E-02 -.763E-02 0.199E-02
-.223E+02 -.736E+02 -.392E+01 0.245E+02 0.785E+02 0.566E+01 -.222E+01 -.492E+01 -.173E+01 0.469E-04 0.183E-03 -.166E-02
0.640E+02 -.364E+02 0.155E+02 -.696E+02 0.367E+02 -.149E+02 0.558E+01 -.291E+00 -.658E+00 0.137E-02 0.904E-03 -.150E-02
-.930E+01 -.170E+02 0.771E+02 0.104E+02 0.164E+02 -.826E+02 -.106E+01 0.513E+00 0.550E+01 0.183E-03 0.873E-03 0.806E-03
0.345E+02 -.630E+02 -.281E+02 -.384E+02 0.671E+02 0.276E+02 0.387E+01 -.403E+01 0.491E+00 -.134E-03 -.294E-03 0.730E-03
-.679E+02 -.400E+02 -.147E+02 0.729E+02 0.423E+02 0.134E+02 -.502E+01 -.226E+01 0.121E+01 0.436E-03 -.793E-03 0.626E-03
-.805E+01 0.694E+01 -.762E+02 0.809E+01 -.871E+01 0.816E+02 -.645E-01 0.169E+01 -.541E+01 0.203E-03 -.108E-02 0.417E-03
-.528E+02 -.267E+02 0.499E+02 0.552E+02 0.309E+02 -.531E+02 -.230E+01 -.409E+01 0.319E+01 -.145E-03 -.904E-03 -.282E-03
-.244E+02 0.651E+02 0.409E+02 0.247E+02 -.701E+02 -.439E+02 -.216E+00 0.493E+01 0.294E+01 -.167E-03 -.320E-03 -.200E-03
-.590E+02 0.264E+02 -.436E+02 0.620E+02 -.269E+02 0.485E+02 -.292E+01 0.565E+00 -.485E+01 -.163E-03 -.740E-03 -.148E-04
0.166E+02 -.592E+02 -.458E+02 -.148E+02 0.636E+02 0.492E+02 -.178E+01 -.424E+01 -.327E+01 -.184E-03 -.196E-03 0.122E-02
0.627E+02 0.248E+02 -.383E+02 -.667E+02 -.277E+02 0.413E+02 0.396E+01 0.288E+01 -.289E+01 -.683E-03 -.160E-02 0.553E-03
0.531E+02 -.324E+02 0.476E+02 -.555E+02 0.346E+02 -.520E+02 0.245E+01 -.212E+01 0.452E+01 -.105E-02 -.781E-03 -.815E-03
0.239E+02 0.351E+02 0.350E+02 -.239E+02 -.350E+02 -.350E+02 0.512E-01 -.139E-01 -.287E-01 0.436E-03 -.563E-03 -.109E-04
-----------------------------------------------------------------------------------------------
0.482E+01 -.563E+02 -.145E+01 0.782E-13 0.114E-12 0.107E-12 -.482E+01 0.563E+02 0.146E+01 0.710E-02 -.110E-01 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24157 6.19193 4.96290 -0.110731 0.084191 0.014202
5.84889 7.57423 4.31896 -0.082942 0.068808 0.002384
5.81828 6.11912 6.50039 -0.009191 0.048957 0.055245
5.78595 4.84447 4.17889 -0.043210 -0.083828 -0.031952
3.62107 6.01712 4.82667 0.158518 0.028140 -0.030946
5.25000 8.63029 3.56877 0.049613 -0.016792 -0.001077
6.08980 7.25642 7.32923 0.003596 -0.129587 -0.006226
7.16577 4.57915 3.90718 0.014368 -0.013518 -0.019627
2.58428 6.90267 5.22970 -0.065743 -0.011031 -0.204677
5.68396 9.58233 3.90980 -0.017251 0.000315 0.001210
4.15998 8.67214 3.70853 -0.038678 -0.013481 -0.008461
5.46073 8.52006 2.49331 0.024414 -0.087009 0.005615
5.32305 8.03684 7.22087 -0.045675 0.080816 -0.002512
7.07080 7.69331 7.08969 0.026092 0.005924 -0.064527
6.10072 6.92468 8.37758 -0.023190 -0.070989 -0.025868
7.60575 5.37743 3.29334 0.046676 0.062445 -0.014101
7.20694 3.63642 3.34834 0.004050 -0.063596 -0.020282
7.72706 4.47530 4.84584 0.035106 0.003642 0.059972
2.95066 7.72199 5.86121 0.018228 0.141837 0.111446
1.82202 6.34366 5.79029 0.015883 -0.071699 0.052275
2.10432 7.33023 4.33068 0.024284 0.006610 0.099838
4.76210 3.86787 3.02371 0.015785 0.029845 0.028068
-----------------------------------------------------------------------------------
total drift: 0.002248 0.000330 -0.007906
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9383171091 eV
energy without entropy= -115.8819697522 energy(sigma->0) = -115.91953466
d Force = 0.3708112E-02[ 0.310E-02, 0.432E-02] d Energy = 0.3686297E-02 0.218E-04
d Force = 0.2048738E+00[ 0.247E+00, 0.163E+00] d Ewald = 0.2048642E+00 0.962E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003686 1 .order -0.003708 -0.004320 -0.003097
(g-gl).g = 0.196E-01 g.g = 0.184E-01 gl.gl = 0.143E-01
g(Force) = 0.184E-01 g(Stress)= 0.000E+00 ortho = 0.674E-04
gamma = 1.37057
trial = 0.23344
opt step = 0.82450 (harmonic = 0.82450) maximal distance =0.02287758
next E = -115.942259 (d E = -0.00763)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1382951E-01 (-0.9890218E+00)
number of electron 57.0000068 magnetization
augmentation part 3.0851574 magnetization
free energy = -0.115924488902E+03 energy without entropy= -0.115868141074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1875309E-01 (-0.2110182E-01)
number of electron 57.0000068 magnetization
augmentation part 3.0867776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
0.9683
free energy = -0.115943241995E+03 energy without entropy= -0.115886894307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8056445E-03 (-0.4640832E-03)
number of electron 57.0000068 magnetization
augmentation part 3.0858381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
0.9644 2.3305
free energy = -0.115942436351E+03 energy without entropy= -0.115886088499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2987656E-03 (-0.3217049E-03)
number of electron 57.0000068 magnetization
augmentation part 3.0855630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
2.3630 0.8603 0.8603
free energy = -0.115942137585E+03 energy without entropy= -0.115885789328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3486296E-04 (-0.8011089E-04)
number of electron 57.0000068 magnetization
augmentation part 3.0856521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
2.4566 0.8689 0.9248 0.9248
free energy = -0.115942172448E+03 energy without entropy= -0.115885824201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1972561E-04 (-0.1522587E-04)
number of electron 57.0000068 magnetization
augmentation part 3.0855979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
2.3785 1.1769 1.1769 0.9237 0.9237
free energy = -0.115942152722E+03 energy without entropy= -0.115885804491E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1601976E-05 (-0.3615582E-05)
number of electron 57.0000068 magnetization
augmentation part 3.0855979 magnetization
free energy = -0.115942151120E+03 energy without entropy= -0.115885802859E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6125 2 -79.7781 3 -79.6522 4 -80.1674 5 -79.7805
6 -58.9467 7 -58.8629 8 -58.8798 9 -59.0520 10 -41.1893
11 -41.3237 12 -41.1949 13 -41.1967 14 -41.0559 15 -41.1256
16 -41.1485 17 -41.1228 18 -41.1721 19 -41.4229 20 -41.1638
21 -41.2134 22 -39.2340
E-fermi : -3.0278 XC(G=0): -2.5414 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2948 2.00000
4 -24.1263 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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33 1.1684 -0.00000
34 1.2922 -0.00000
35 1.3825 -0.00000
36 1.4334 -0.00000
37 1.6389 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1926 2.00000
2 -24.4271 2.00000
3 -24.2952 2.00000
4 -24.1267 2.00000
5 -16.8063 2.00000
6 -16.1733 2.00000
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8 -15.9132 2.00000
9 -12.6726 2.00000
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12 -11.1828 2.00000
13 -10.3257 2.00000
14 -10.2549 2.00000
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16 -10.1077 2.00000
17 -9.9959 2.00000
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19 -9.7297 2.00000
20 -9.6471 2.00000
21 -7.4638 2.00000
22 -7.2433 2.00000
23 -6.9557 2.00000
24 -6.5426 2.00000
25 -6.3993 2.00000
26 -6.1249 2.00000
27 -5.8427 2.00000
28 -5.6670 2.00000
29 -3.0313 1.03002
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34 1.1653 -0.00000
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37 1.4830 -0.00000
38 1.6657 -0.00000
39 1.7551 -0.00000
40 2.2582 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.4271 2.00000
3 -24.2953 2.00000
4 -24.1266 2.00000
5 -16.8063 2.00000
6 -16.1730 2.00000
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25 -6.3998 2.00000
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28 -5.6667 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1926 2.00000
2 -24.4272 2.00000
3 -24.2951 2.00000
4 -24.1267 2.00000
5 -16.8059 2.00000
6 -16.1731 2.00000
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37 1.7598 -0.00000
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39 1.8698 -0.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1926 2.00000
2 -24.4272 2.00000
3 -24.2952 2.00000
4 -24.1266 2.00000
5 -16.8061 2.00000
6 -16.1733 2.00000
7 -15.9901 2.00000
8 -15.9133 2.00000
9 -12.6723 2.00000
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28 -5.6667 2.00000
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39 1.9546 -0.00000
40 2.1075 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4271 2.00000
3 -24.2951 2.00000
4 -24.1266 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1924 2.00000
2 -24.4267 2.00000
3 -24.2948 2.00000
4 -24.1262 2.00000
5 -16.8055 2.00000
6 -16.1729 2.00000
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23 -6.9535 2.00000
24 -6.5394 2.00000
25 -6.3997 2.00000
26 -6.1236 2.00000
27 -5.8440 2.00000
28 -5.6666 2.00000
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39 2.1862 -0.00000
40 2.3247 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.362 -0.006 -0.002 0.001 -0.010 -0.003 0.001
27.362 38.191 -0.008 -0.002 0.001 -0.014 -0.005 0.002
-0.006 -0.008 4.346 0.001 0.001 8.108 0.001 0.001
-0.002 -0.002 0.001 4.344 0.000 0.001 8.104 0.000
0.001 0.001 0.001 0.000 4.346 0.001 0.000 8.107
-0.010 -0.014 8.108 0.001 0.001 15.135 0.002 0.002
-0.003 -0.005 0.001 8.104 0.000 0.002 15.129 0.000
0.001 0.002 0.001 0.000 8.107 0.002 0.000 15.135
total augmentation occupancy for first ion, spin component: 1
12.872 -6.840 -0.248 -0.073 -0.004 0.094 0.026 -0.003
-6.840 3.813 0.197 0.061 -0.005 -0.066 -0.019 0.005
-0.248 0.197 5.933 0.075 0.275 -1.959 -0.029 -0.129
-0.073 0.061 0.075 5.660 0.278 -0.029 -1.828 -0.113
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-0.003 0.005 -0.129 -0.113 -1.972 0.052 0.044 0.674
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 788.46648 651.96205 333.65682 -296.21018 171.04113 -5.60695
Hartree 1468.34252 1375.40238 1158.09581 -197.96343 115.08358 -9.90879
E(xc) -233.51332 -233.54328 -233.92965 -0.19636 0.22499 0.09098
Local -2871.00419 -2644.68211 -2126.82821 481.55897 -278.07419 16.69262
n-local -116.56434 -118.09140 -120.58637 -3.20422 1.68145 0.33233
augment 21.75758 22.02955 23.31623 1.02318 -0.66451 -0.13547
Kinetic 926.73758 930.98828 950.11807 14.57411 -8.94268 -1.69447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5301731 -3.6869975 -3.9097577 -0.4179169 0.3497749 -0.2297328
in kB -5.6559633 -5.9072238 -6.2641251 -0.6695770 0.5604013 -0.3680727
external PRESSURE = -5.9424374 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.935E+01 0.219E+02 -.136E+01 -.962E+01 -.200E+02 0.196E+01 0.272E+00 -.162E+01 -.518E+00 0.547E-03 -.151E-01 -.106E-02
-.168E+03 -.132E+03 0.579E+02 0.198E+03 0.132E+03 -.490E+02 -.297E+02 -.224E+00 -.890E+01 0.193E-02 -.976E-02 0.427E-03
-.590E+02 0.153E+03 -.203E+03 0.631E+02 -.186E+03 0.213E+03 -.411E+01 0.329E+02 -.954E+01 -.289E-02 -.159E-01 0.392E-03
0.451E+02 0.209E+03 0.996E+02 -.693E+02 -.228E+03 -.107E+03 0.242E+02 0.187E+02 0.701E+01 0.181E-02 -.673E-02 -.374E-02
0.185E+03 0.149E+03 0.600E+02 -.190E+03 -.179E+03 -.758E+02 0.555E+01 0.296E+02 0.158E+02 0.349E-05 -.131E-01 -.325E-02
0.331E+02 -.175E+03 0.126E+03 -.356E+02 0.180E+03 -.130E+03 0.251E+01 -.538E+01 0.383E+01 -.132E-02 0.537E-02 -.810E-02
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-.184E+03 0.100E+03 0.674E+02 0.191E+03 -.102E+03 -.689E+02 -.711E+01 0.184E+01 0.153E+01 -.262E-02 -.472E-02 -.344E-03
0.194E+03 -.772E+02 -.483E+02 -.199E+03 0.809E+02 0.502E+02 0.543E+01 -.378E+01 -.184E+01 -.259E-02 -.848E-02 0.367E-03
-.219E+02 -.739E+02 -.334E+01 0.242E+02 0.791E+02 0.509E+01 -.219E+01 -.502E+01 -.170E+01 0.186E-03 0.279E-02 -.874E-03
0.643E+02 -.362E+02 0.163E+02 -.701E+02 0.365E+02 -.157E+02 0.564E+01 -.307E+00 -.587E+00 -.151E-02 0.941E-03 -.875E-03
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0.341E+02 -.631E+02 -.283E+02 -.379E+02 0.672E+02 0.279E+02 0.380E+01 -.405E+01 0.452E+00 -.472E-03 -.598E-03 0.581E-03
-.679E+02 -.400E+02 -.145E+02 0.728E+02 0.422E+02 0.132E+02 -.498E+01 -.226E+01 0.125E+01 0.712E-03 -.133E-02 0.454E-03
-.841E+01 0.697E+01 -.762E+02 0.849E+01 -.876E+01 0.816E+02 -.935E-01 0.167E+01 -.544E+01 0.128E-03 -.182E-02 0.577E-03
-.532E+02 -.264E+02 0.496E+02 0.556E+02 0.305E+02 -.528E+02 -.235E+01 -.406E+01 0.318E+01 -.381E-03 -.213E-02 0.119E-03
-.241E+02 0.651E+02 0.407E+02 0.243E+02 -.700E+02 -.436E+02 -.203E+00 0.492E+01 0.293E+01 -.364E-03 0.451E-03 0.203E-03
-.588E+02 0.265E+02 -.437E+02 0.617E+02 -.271E+02 0.485E+02 -.291E+01 0.564E+00 -.484E+01 -.532E-03 -.972E-03 -.904E-03
0.170E+02 -.587E+02 -.461E+02 -.153E+02 0.630E+02 0.495E+02 -.172E+01 -.420E+01 -.329E+01 -.813E-03 -.113E-02 -.453E-04
0.618E+02 0.256E+02 -.385E+02 -.655E+02 -.285E+02 0.413E+02 0.382E+01 0.289E+01 -.286E+01 -.476E-04 -.161E-02 -.342E-03
0.537E+02 -.326E+02 0.466E+02 -.562E+02 0.348E+02 -.511E+02 0.255E+01 -.216E+01 0.447E+01 -.512E-03 -.126E-02 -.288E-03
0.238E+02 0.351E+02 0.348E+02 -.239E+02 -.350E+02 -.347E+02 0.500E-01 -.165E-01 -.294E-01 0.660E-03 -.769E-03 0.409E-03
-----------------------------------------------------------------------------------------------
0.433E+01 -.555E+02 -.231E+01 -.320E-13 0.711E-14 0.270E-12 -.431E+01 0.556E+02 0.232E+01 -.758E-02 -.850E-01 -.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24069 6.20002 4.96081 0.005163 0.257591 0.083420
5.85293 7.59049 4.33111 -0.119844 0.047853 0.015706
5.80682 6.12113 6.50375 -0.041528 -0.026609 -0.025072
5.78628 4.86087 4.17329 0.016754 -0.202908 -0.089657
3.62524 6.02885 4.81054 0.036606 0.019054 -0.045972
5.25969 8.63558 3.55840 0.029098 -0.153905 0.061733
6.08938 7.24925 7.33427 0.014104 0.094744 -0.038141
7.16381 4.57843 3.90860 0.051713 0.002153 -0.032472
2.58080 6.89369 5.23252 -0.197156 -0.018563 0.006649
5.68231 9.59105 3.88858 0.073697 0.110659 0.044926
4.17139 8.67942 3.68405 -0.156891 -0.035917 0.034546
5.47486 8.50830 2.49006 0.084484 -0.095145 -0.117391
5.32800 8.03957 7.23317 -0.019317 0.015057 0.003978
7.06958 7.68844 7.08770 0.001861 -0.035419 -0.043472
6.10583 6.92097 8.38216 -0.020298 -0.115499 0.006649
7.61469 5.37131 3.29536 0.040668 0.061868 -0.018917
7.20141 3.63420 3.34953 -0.021248 -0.032909 0.013680
7.72411 4.47380 4.84869 0.002312 -0.008429 0.049643
2.93935 7.71312 5.87268 0.016704 0.083484 0.063215
1.82628 6.31868 5.80052 0.156651 0.009570 -0.064146
2.08371 7.32717 4.34683 0.031922 -0.005774 0.062299
4.75654 3.87334 3.02326 0.014546 0.029045 0.028798
-----------------------------------------------------------------------------------
total drift: 0.007635 0.003985 -0.004193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9421511205 eV
energy without entropy= -115.8858028593 energy(sigma->0) = -115.92336837
d Force = 0.4066027E-02[ 0.292E-03, 0.784E-02] d Energy = 0.3834011E-02 0.232E-03
d Force = 0.8918201E+00[ 0.116E+01, 0.624E+00] d Ewald = 0.8917371E+00 0.830E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4908429E-03 (-0.2971806E+00)
number of electron 57.0000048 magnetization
augmentation part 3.0849824 magnetization
free energy = -0.115941661880E+03 energy without entropy= -0.115885314481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5687465E-02 (-0.6433452E-02)
number of electron 57.0000048 magnetization
augmentation part 3.0852962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9482
0.9482
free energy = -0.115947349345E+03 energy without entropy= -0.115891002191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2351929E-03 (-0.1350124E-03)
number of electron 57.0000048 magnetization
augmentation part 3.0850864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
0.9551 2.4401
free energy = -0.115947114152E+03 energy without entropy= -0.115890766920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3360125E-04 (-0.1371587E-03)
number of electron 57.0000048 magnetization
augmentation part 3.0851796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
2.3891 0.9228 0.5104
free energy = -0.115947080551E+03 energy without entropy= -0.115890733204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.6394990E-05 (-0.2442530E-04)
number of electron 57.0000048 magnetization
augmentation part 3.0851445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
2.5331 0.8608 0.9136 0.9136
free energy = -0.115947074156E+03 energy without entropy= -0.115890726846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9331560E-05 (-0.1118249E-04)
number of electron 57.0000048 magnetization
augmentation part 3.0850886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.4513 0.8678 0.8678 0.9967 0.9967
free energy = -0.115947064824E+03 energy without entropy= -0.115890717528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 7) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2404465E-05 (-0.1583158E-05)
number of electron 57.0000048 magnetization
augmentation part 3.0850886 magnetization
free energy = -0.115947067229E+03 energy without entropy= -0.115890719945E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6169 2 -79.8003 3 -79.6659 4 -80.1470 5 -79.7815
6 -58.9493 7 -58.8664 8 -58.8746 9 -59.0581 10 -41.1712
11 -41.3025 12 -41.1840 13 -41.1860 14 -41.0565 15 -41.1179
16 -41.1368 17 -41.1112 18 -41.1566 19 -41.3849 20 -41.1802
21 -41.2437 22 -39.2235
E-fermi : -3.0184 XC(G=0): -2.5437 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1885 2.00000
2 -24.4151 2.00000
3 -24.3019 2.00000
4 -24.1512 2.00000
5 -16.8024 2.00000
6 -16.1701 2.00000
7 -15.9900 2.00000
8 -15.9014 2.00000
9 -12.6716 2.00000
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12 -11.1805 2.00000
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14 -10.2471 2.00000
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35 1.1515 -0.00000
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37 1.7300 -0.00000
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40 2.1675 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.3023 2.00000
4 -24.1516 2.00000
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25 -6.3921 2.00000
26 -6.1297 2.00000
27 -5.8528 2.00000
28 -5.6767 2.00000
29 -3.0149 0.97004
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31 0.1073 -0.00000
32 0.7478 -0.00000
33 1.1638 -0.00000
34 1.2867 -0.00000
35 1.3800 -0.00000
36 1.4305 -0.00000
37 1.6307 -0.00000
38 1.7137 -0.00000
39 1.7368 -0.00000
40 2.0361 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1890 2.00000
2 -24.4155 2.00000
3 -24.3023 2.00000
4 -24.1516 2.00000
5 -16.8024 2.00000
6 -16.1706 2.00000
7 -15.9903 2.00000
8 -15.9015 2.00000
9 -12.6720 2.00000
10 -11.4836 2.00000
11 -11.2774 2.00000
12 -11.1811 2.00000
13 -10.3203 2.00000
14 -10.2482 2.00000
15 -10.1349 2.00000
16 -10.1003 2.00000
17 -9.9968 2.00000
18 -9.7611 2.00000
19 -9.7281 2.00000
20 -9.6501 2.00000
21 -7.4544 2.00000
22 -7.2338 2.00000
23 -6.9541 2.00000
24 -6.5503 2.00000
25 -6.3915 2.00000
26 -6.1306 2.00000
27 -5.8512 2.00000
28 -5.6760 2.00000
29 -3.0220 1.03014
30 -0.1318 -0.00000
31 0.3238 -0.00000
32 0.9062 -0.00000
33 0.9924 -0.00000
34 1.1621 -0.00000
35 1.2677 -0.00000
36 1.4678 -0.00000
37 1.4876 -0.00000
38 1.6697 -0.00000
39 1.7569 -0.00000
40 2.2559 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1889 2.00000
2 -24.4155 2.00000
3 -24.3024 2.00000
4 -24.1516 2.00000
5 -16.8025 2.00000
6 -16.1702 2.00000
7 -15.9906 2.00000
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10 -11.4832 2.00000
11 -11.2774 2.00000
12 -11.1815 2.00000
13 -10.3238 2.00000
14 -10.2474 2.00000
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22 -7.2315 2.00000
23 -6.9546 2.00000
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25 -6.3922 2.00000
26 -6.1303 2.00000
27 -5.8550 2.00000
28 -5.6756 2.00000
29 -3.0143 0.96495
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35 1.2429 -0.00000
36 1.4572 -0.00000
37 1.5065 -0.00000
38 1.6754 -0.00000
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40 2.1438 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1889 2.00000
2 -24.4156 2.00000
3 -24.3022 2.00000
4 -24.1516 2.00000
5 -16.8020 2.00000
6 -16.1704 2.00000
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26 -6.1302 2.00000
27 -5.8512 2.00000
28 -5.6767 2.00000
29 -3.0232 1.04035
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35 1.3176 -0.00000
36 1.5972 -0.00000
37 1.7614 -0.00000
38 1.8178 -0.00000
39 1.8733 -0.00000
40 2.0325 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1889 2.00000
2 -24.4156 2.00000
3 -24.3022 2.00000
4 -24.1516 2.00000
5 -16.8023 2.00000
6 -16.1705 2.00000
7 -15.9906 2.00000
8 -15.9016 2.00000
9 -12.6717 2.00000
10 -11.4837 2.00000
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12 -11.1815 2.00000
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14 -10.2480 2.00000
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23 -6.9536 2.00000
24 -6.5484 2.00000
25 -6.3922 2.00000
26 -6.1304 2.00000
27 -5.8533 2.00000
28 -5.6755 2.00000
29 -3.0219 1.02975
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35 1.3385 -0.00000
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37 1.7114 -0.00000
38 1.7985 -0.00000
39 1.9496 -0.00000
40 2.1093 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1890 2.00000
2 -24.4155 2.00000
3 -24.3022 2.00000
4 -24.1516 2.00000
5 -16.8020 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1887 2.00000
2 -24.4151 2.00000
3 -24.3019 2.00000
4 -24.1512 2.00000
5 -16.8016 2.00000
6 -16.1701 2.00000
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9 -12.6709 2.00000
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20 -9.6484 2.00000
21 -7.4571 2.00000
22 -7.2293 2.00000
23 -6.9519 2.00000
24 -6.5472 2.00000
25 -6.3920 2.00000
26 -6.1291 2.00000
27 -5.8525 2.00000
28 -5.6756 2.00000
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35 0.9373 -0.00000
36 1.2210 -0.00000
37 1.3409 -0.00000
38 2.1151 -0.00000
39 2.1850 -0.00000
40 2.3254 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.002 0.001 -0.010 -0.003 0.001
27.363 38.192 -0.007 -0.002 0.001 -0.014 -0.004 0.002
-0.005 -0.007 4.346 0.001 0.001 8.108 0.001 0.001
-0.002 -0.002 0.001 4.344 0.000 0.001 8.104 0.000
0.001 0.001 0.001 0.000 4.346 0.001 0.000 8.108
-0.010 -0.014 8.108 0.001 0.001 15.135 0.002 0.002
-0.003 -0.004 0.001 8.104 0.000 0.002 15.129 0.001
0.001 0.002 0.001 0.000 8.108 0.002 0.001 15.135
total augmentation occupancy for first ion, spin component: 1
12.864 -6.835 -0.197 -0.052 -0.043 0.074 0.018 0.013
-6.835 3.810 0.167 0.049 0.018 -0.055 -0.014 -0.004
-0.197 0.167 5.911 0.041 0.305 -1.951 -0.016 -0.140
-0.052 0.049 0.041 5.660 0.300 -0.017 -1.829 -0.121
-0.043 0.018 0.305 0.300 6.011 -0.140 -0.121 -1.975
0.074 -0.055 -1.951 -0.017 -0.140 0.667 0.007 0.056
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0.013 -0.004 -0.140 -0.121 -1.975 0.056 0.047 0.675
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 787.32459 645.59315 339.31462 -292.48695 168.36979 -3.59571
Hartree 1467.17465 1371.35576 1161.41949 -195.92431 114.18968 -9.14114
E(xc) -233.49128 -233.52017 -233.89672 -0.19613 0.22699 0.09321
Local -2868.73862 -2634.66351 -2135.44942 475.99925 -274.78554 14.08793
n-local -116.48092 -118.14763 -120.47976 -3.09858 1.60640 0.37671
augment 21.75420 22.05798 23.29106 1.00456 -0.65507 -0.14446
Kinetic 926.68117 931.12542 949.56730 14.36521 -8.83058 -1.84152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5286818 -3.9514716 -3.9858937 -0.3369430 0.1216591 -0.1649827
in kB -5.6535740 -6.3309583 -6.3861085 -0.5398424 0.1949195 -0.2643315
external PRESSURE = -6.1235469 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.833E+01 0.220E+02 -.119E+01 -.872E+01 -.200E+02 0.183E+01 0.455E+00 -.181E+01 -.636E+00 -.144E-02 -.414E-02 0.282E-02
-.168E+03 -.133E+03 0.550E+02 0.198E+03 0.134E+03 -.456E+02 -.296E+02 -.430E+00 -.941E+01 0.154E-02 0.101E-01 0.887E-02
-.573E+02 0.154E+03 -.203E+03 0.611E+02 -.187E+03 0.213E+03 -.377E+01 0.330E+02 -.959E+01 -.756E-02 -.353E-02 0.533E-02
0.449E+02 0.207E+03 0.100E+03 -.693E+02 -.226E+03 -.107E+03 0.243E+02 0.184E+02 0.709E+01 0.409E-03 0.180E-02 -.578E-02
0.185E+03 0.147E+03 0.625E+02 -.190E+03 -.177E+03 -.788E+02 0.543E+01 0.292E+02 0.163E+02 0.379E-02 0.123E-02 -.666E-02
0.327E+02 -.175E+03 0.128E+03 -.352E+02 0.180E+03 -.132E+03 0.246E+01 -.533E+01 0.390E+01 0.275E-02 0.123E-02 -.444E-02
-.615E+02 -.116E+03 -.176E+03 0.632E+02 0.121E+03 0.180E+03 -.173E+01 -.499E+01 -.409E+01 0.769E-03 -.475E-02 0.756E-03
-.184E+03 0.100E+03 0.668E+02 0.191E+03 -.102E+03 -.683E+02 -.706E+01 0.188E+01 0.151E+01 -.686E-03 -.979E-04 0.114E-02
0.193E+03 -.757E+02 -.490E+02 -.199E+03 0.794E+02 0.510E+02 0.554E+01 -.366E+01 -.182E+01 -.501E-02 -.654E-02 0.248E-02
-.216E+02 -.740E+02 -.291E+01 0.238E+02 0.790E+02 0.460E+01 -.215E+01 -.503E+01 -.166E+01 0.597E-03 0.394E-03 -.446E-03
0.643E+02 -.362E+02 0.168E+02 -.700E+02 0.365E+02 -.162E+02 0.562E+01 -.325E+00 -.538E+00 -.353E-03 0.170E-03 -.406E-03
-.100E+02 -.156E+02 0.773E+02 0.112E+02 0.148E+02 -.829E+02 -.110E+01 0.652E+00 0.552E+01 0.403E-03 0.247E-03 -.224E-03
0.339E+02 -.632E+02 -.285E+02 -.377E+02 0.672E+02 0.281E+02 0.377E+01 -.406E+01 0.427E+00 -.101E-03 -.570E-03 0.218E-03
-.679E+02 -.399E+02 -.144E+02 0.729E+02 0.421E+02 0.131E+02 -.498E+01 -.226E+01 0.127E+01 0.366E-03 -.768E-03 0.277E-03
-.858E+01 0.711E+01 -.761E+02 0.867E+01 -.889E+01 0.814E+02 -.104E+00 0.168E+01 -.542E+01 0.209E-03 -.710E-03 -.199E-03
-.534E+02 -.262E+02 0.494E+02 0.558E+02 0.303E+02 -.526E+02 -.238E+01 -.404E+01 0.317E+01 0.342E-03 0.136E-03 -.703E-05
-.239E+02 0.651E+02 0.406E+02 0.241E+02 -.700E+02 -.435E+02 -.183E+00 0.491E+01 0.292E+01 0.736E-04 0.292E-04 0.779E-04
-.585E+02 0.265E+02 -.437E+02 0.614E+02 -.271E+02 0.486E+02 -.289E+01 0.564E+00 -.483E+01 0.371E-03 0.545E-04 0.553E-03
0.171E+02 -.584E+02 -.462E+02 -.155E+02 0.625E+02 0.495E+02 -.169E+01 -.414E+01 -.327E+01 -.637E-03 -.637E-03 0.824E-03
0.614E+02 0.263E+02 -.387E+02 -.651E+02 -.292E+02 0.416E+02 0.379E+01 0.294E+01 -.289E+01 -.412E-03 -.572E-03 0.101E-03
0.540E+02 -.328E+02 0.463E+02 -.566E+02 0.350E+02 -.507E+02 0.260E+01 -.221E+01 0.447E+01 -.101E-02 -.894E-03 0.326E-03
0.239E+02 0.351E+02 0.347E+02 -.239E+02 -.351E+02 -.347E+02 0.502E-01 -.175E-01 -.294E-01 0.121E-03 -.553E-04 0.316E-03
-----------------------------------------------------------------------------------------------
0.361E+01 -.550E+02 -.238E+01 -.110E-12 -.426E-13 0.284E-13 -.360E+01 0.550E+02 0.236E+01 -.547E-02 -.783E-02 0.591E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24030 6.20876 4.96109 0.066476 0.090808 0.007799
5.85309 7.60011 4.33795 -0.075355 0.027703 0.043228
5.79992 6.12177 6.50514 -0.032516 -0.018660 -0.026371
5.78675 4.86630 4.16874 -0.024623 -0.096468 -0.030061
3.62811 6.03552 4.80103 -0.088190 0.053360 -0.027656
5.26542 8.63583 3.55384 -0.040202 -0.044208 0.013089
6.08940 7.24697 7.33635 -0.000742 0.128780 0.001648
7.16363 4.57807 3.90882 0.072172 0.007239 -0.023901
2.57557 6.88851 5.23416 -0.025740 0.060650 0.134876
5.68266 9.59765 3.87786 0.071973 0.060178 0.028810
4.17490 8.68275 3.67138 -0.123627 -0.052289 0.040400
5.48394 8.50032 2.48630 0.094707 -0.092018 -0.090263
5.33036 8.04131 7.23989 -0.011022 -0.008261 0.005336
7.06895 7.68520 7.08589 0.009639 -0.042752 -0.036604
6.10825 6.91701 8.38475 -0.015199 -0.106352 -0.026732
7.62023 5.36904 3.29612 0.033655 0.044616 -0.013924
7.19805 3.63244 3.35040 -0.013590 -0.011382 0.026955
7.72255 4.47284 4.85107 -0.019597 -0.011663 0.021053
2.93351 7.70973 5.87996 -0.027980 -0.014174 -0.012729
1.83125 6.30532 5.80496 0.133674 -0.013332 -0.063036
2.07310 7.32541 4.35664 -0.003117 0.006182 -0.004043
4.75378 3.87680 3.02350 0.019204 0.032043 0.032126
-----------------------------------------------------------------------------------
total drift: 0.007487 -0.000760 -0.006492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9470672285 eV
energy without entropy= -115.8907199449 energy(sigma->0) = -115.92828480
d Force = 0.4957599E-02[ 0.331E-02, 0.660E-02] d Energy = 0.4916108E-02 0.415E-04
d Force = 0.1853003E+01[ 0.194E+01, 0.177E+01] d Ewald = 0.1852990E+01 0.132E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004916 1 .order -0.004958 -0.006601 -0.003314
(g-gl).g = 0.168E-01 g.g = 0.183E-01 gl.gl = 0.184E-01
g(Force) = 0.183E-01 g(Stress)= 0.000E+00 ortho = 0.493E-03
gamma = 0.90981
trial = 0.35165
opt step = 0.77750 (harmonic = 0.70619) maximal distance =0.02167319
next E = -115.949000 (d E = -0.00685)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6175387E-02 (-0.4361083E+00)
number of electron 57.0000008 magnetization
augmentation part 3.0839411 magnetization
free energy = -0.115940889438E+03 energy without entropy= -0.115884543260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8373497E-02 (-0.9496575E-02)
number of electron 57.0000008 magnetization
augmentation part 3.0844571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
0.9433
free energy = -0.115949262935E+03 energy without entropy= -0.115892917020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3712669E-03 (-0.2008023E-03)
number of electron 57.0000008 magnetization
augmentation part 3.0841220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
0.9541 2.4362
free energy = -0.115948891668E+03 energy without entropy= -0.115892545681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5965803E-04 (-0.2080340E-03)
number of electron 57.0000008 magnetization
augmentation part 3.0841545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
2.3838 0.9211 0.5103
free energy = -0.115948832010E+03 energy without entropy= -0.115892485932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1353081E-04 (-0.3652554E-04)
number of electron 57.0000008 magnetization
augmentation part 3.0841261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
2.5308 0.8601 0.9134 0.9134
free energy = -0.115948818479E+03 energy without entropy= -0.115892472447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1926721E-04 (-0.1752768E-04)
number of electron 57.0000008 magnetization
augmentation part 3.0840819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
2.4490 0.8688 0.8688 1.0004 1.0004
free energy = -0.115948799212E+03 energy without entropy= -0.115892453205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.6724877E-06 (-0.2621421E-05)
number of electron 57.0000008 magnetization
augmentation part 3.0840819 magnetization
free energy = -0.115948799884E+03 energy without entropy= -0.115892453895E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6228 2 -79.8298 3 -79.6833 4 -80.1209 5 -79.7841
6 -58.9561 7 -58.8728 8 -58.8655 9 -59.0670 10 -41.1505
11 -41.2784 12 -41.1731 13 -41.1762 14 -41.0605 15 -41.1115
16 -41.1196 17 -41.0939 18 -41.1349 19 -41.3420 20 -41.2010
21 -41.2823 22 -39.2093
E-fermi : -3.0052 XC(G=0): -2.5469 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1860 2.00000
2 -24.4037 2.00000
3 -24.3057 2.00000
4 -24.1807 2.00000
5 -16.7980 2.00000
6 -16.1689 2.00000
7 -15.9924 2.00000
8 -15.8852 2.00000
9 -12.6716 2.00000
10 -11.4946 2.00000
11 -11.2734 2.00000
12 -11.1750 2.00000
13 -10.3170 2.00000
14 -10.2399 2.00000
15 -10.1386 2.00000
16 -10.0896 2.00000
17 -9.9960 2.00000
18 -9.7520 2.00000
19 -9.7241 2.00000
20 -9.6566 2.00000
21 -7.4441 2.00000
22 -7.2207 2.00000
23 -6.9535 2.00000
24 -6.5607 2.00000
25 -6.3820 2.00000
26 -6.1378 2.00000
27 -5.8635 2.00000
28 -5.6854 2.00000
29 -2.9997 0.95334
30 -0.2795 -0.00000
31 0.7187 -0.00000
32 0.8213 -0.00000
33 0.9400 -0.00000
34 1.1255 -0.00000
35 1.1455 -0.00000
36 1.2854 -0.00000
37 1.7276 -0.00000
38 1.9166 -0.00000
39 2.0805 -0.00000
40 2.1657 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1866 2.00000
2 -24.4041 2.00000
3 -24.3062 2.00000
4 -24.1810 2.00000
5 -16.7978 2.00000
6 -16.1689 2.00000
7 -15.9928 2.00000
8 -15.8862 2.00000
9 -12.6713 2.00000
10 -11.4945 2.00000
11 -11.2737 2.00000
12 -11.1747 2.00000
13 -10.3190 2.00000
14 -10.2410 2.00000
15 -10.1399 2.00000
16 -10.0897 2.00000
17 -9.9960 2.00000
18 -9.7532 2.00000
19 -9.7256 2.00000
20 -9.6566 2.00000
21 -7.4485 2.00000
22 -7.2182 2.00000
23 -6.9531 2.00000
24 -6.5610 2.00000
25 -6.3836 2.00000
26 -6.1381 2.00000
27 -5.8642 2.00000
28 -5.6874 2.00000
29 -3.0016 0.96991
30 0.0237 -0.00000
31 0.1009 -0.00000
32 0.7453 -0.00000
33 1.1580 -0.00000
34 1.2826 -0.00000
35 1.3754 -0.00000
36 1.4289 -0.00000
37 1.6220 -0.00000
38 1.7182 -0.00000
39 1.7358 -0.00000
40 2.0323 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1865 2.00000
2 -24.4042 2.00000
3 -24.3062 2.00000
4 -24.1811 2.00000
5 -16.7980 2.00000
6 -16.1693 2.00000
7 -15.9927 2.00000
8 -15.8853 2.00000
9 -12.6721 2.00000
10 -11.4955 2.00000
11 -11.2739 2.00000
12 -11.1756 2.00000
13 -10.3151 2.00000
14 -10.2403 2.00000
15 -10.1415 2.00000
16 -10.0902 2.00000
17 -9.9972 2.00000
18 -9.7537 2.00000
19 -9.7258 2.00000
20 -9.6538 2.00000
21 -7.4429 2.00000
22 -7.2228 2.00000
23 -6.9535 2.00000
24 -6.5618 2.00000
25 -6.3830 2.00000
26 -6.1391 2.00000
27 -5.8627 2.00000
28 -5.6866 2.00000
29 -3.0088 1.03032
30 -0.1399 -0.00000
31 0.3269 -0.00000
32 0.8994 -0.00000
33 0.9832 -0.00000
34 1.1583 -0.00000
35 1.2608 -0.00000
36 1.4634 -0.00000
37 1.4920 -0.00000
38 1.6732 -0.00000
39 1.7570 -0.00000
40 2.2514 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1865 2.00000
2 -24.4042 2.00000
3 -24.3062 2.00000
4 -24.1810 2.00000
5 -16.7981 2.00000
6 -16.1690 2.00000
7 -15.9929 2.00000
8 -15.8855 2.00000
9 -12.6716 2.00000
10 -11.4951 2.00000
11 -11.2740 2.00000
12 -11.1759 2.00000
13 -10.3184 2.00000
14 -10.2400 2.00000
15 -10.1355 2.00000
16 -10.0905 2.00000
17 -9.9974 2.00000
18 -9.7521 2.00000
19 -9.7279 2.00000
20 -9.6567 2.00000
21 -7.4447 2.00000
22 -7.2205 2.00000
23 -6.9539 2.00000
24 -6.5596 2.00000
25 -6.3838 2.00000
26 -6.1388 2.00000
27 -5.8666 2.00000
28 -5.6859 2.00000
29 -3.0010 0.96449
30 -0.0438 -0.00000
31 0.2027 -0.00000
32 0.8370 -0.00000
33 1.0227 -0.00000
34 1.2258 -0.00000
35 1.2420 -0.00000
36 1.4535 -0.00000
37 1.5024 -0.00000
38 1.6721 -0.00000
39 1.8753 -0.00000
40 2.1437 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1865 2.00000
2 -24.4042 2.00000
3 -24.3061 2.00000
4 -24.1811 2.00000
5 -16.7976 2.00000
6 -16.1691 2.00000
7 -15.9929 2.00000
8 -15.8861 2.00000
9 -12.6715 2.00000
10 -11.4949 2.00000
11 -11.2738 2.00000
12 -11.1747 2.00000
13 -10.3167 2.00000
14 -10.2407 2.00000
15 -10.1420 2.00000
16 -10.0896 2.00000
17 -9.9966 2.00000
18 -9.7545 2.00000
19 -9.7268 2.00000
20 -9.6531 2.00000
21 -7.4462 2.00000
22 -7.2197 2.00000
23 -6.9524 2.00000
24 -6.5613 2.00000
25 -6.3835 2.00000
26 -6.1386 2.00000
27 -5.8625 2.00000
28 -5.6874 2.00000
29 -3.0100 1.04081
30 0.1247 -0.00000
31 0.2453 -0.00000
32 0.5835 -0.00000
33 0.7043 -0.00000
34 1.1550 -0.00000
35 1.3113 -0.00000
36 1.5905 -0.00000
37 1.7607 -0.00000
38 1.8068 -0.00000
39 1.8761 -0.00000
40 2.0259 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1864 2.00000
2 -24.4042 2.00000
3 -24.3061 2.00000
4 -24.1810 2.00000
5 -16.7979 2.00000
6 -16.1692 2.00000
7 -15.9929 2.00000
8 -15.8854 2.00000
9 -12.6718 2.00000
10 -11.4956 2.00000
11 -11.2740 2.00000
12 -11.1759 2.00000
13 -10.3159 2.00000
14 -10.2399 2.00000
15 -10.1375 2.00000
16 -10.0903 2.00000
17 -9.9980 2.00000
18 -9.7537 2.00000
19 -9.7289 2.00000
20 -9.6533 2.00000
21 -7.4429 2.00000
22 -7.2220 2.00000
23 -6.9530 2.00000
24 -6.5598 2.00000
25 -6.3838 2.00000
26 -6.1389 2.00000
27 -5.8648 2.00000
28 -5.6860 2.00000
29 -3.0087 1.02990
30 0.1080 -0.00000
31 0.2946 -0.00000
32 0.5425 -0.00000
33 0.7483 -0.00000
34 1.0405 -0.00000
35 1.3298 -0.00000
36 1.5187 -0.00000
37 1.7053 -0.00000
38 1.7944 -0.00000
39 1.9426 -0.00000
40 2.1102 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1865 2.00000
2 -24.4042 2.00000
3 -24.3061 2.00000
4 -24.1810 2.00000
5 -16.7976 2.00000
6 -16.1687 2.00000
7 -15.9931 2.00000
8 -15.8862 2.00000
9 -12.6710 2.00000
10 -11.4946 2.00000
11 -11.2740 2.00000
12 -11.1747 2.00000
13 -10.3198 2.00000
14 -10.2405 2.00000
15 -10.1362 2.00000
16 -10.0899 2.00000
17 -9.9967 2.00000
18 -9.7532 2.00000
19 -9.7288 2.00000
20 -9.6561 2.00000
21 -7.4483 2.00000
22 -7.2174 2.00000
23 -6.9527 2.00000
24 -6.5591 2.00000
25 -6.3843 2.00000
26 -6.1378 2.00000
27 -5.8662 2.00000
28 -5.6872 2.00000
29 -3.0021 0.97403
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33 0.7233 -0.00000
34 0.9342 -0.00000
35 1.4431 -0.00000
36 1.4822 -0.00000
37 1.7828 -0.00000
38 1.8263 -0.00000
39 1.9583 -0.00000
40 2.1865 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1863 2.00000
2 -24.4038 2.00000
3 -24.3058 2.00000
4 -24.1806 2.00000
5 -16.7972 2.00000
6 -16.1688 2.00000
7 -15.9930 2.00000
8 -15.8860 2.00000
9 -12.6709 2.00000
10 -11.4947 2.00000
11 -11.2737 2.00000
12 -11.1746 2.00000
13 -10.3171 2.00000
14 -10.2401 2.00000
15 -10.1379 2.00000
16 -10.0893 2.00000
17 -9.9969 2.00000
18 -9.7543 2.00000
19 -9.7294 2.00000
20 -9.6521 2.00000
21 -7.4456 2.00000
22 -7.2183 2.00000
23 -6.9513 2.00000
24 -6.5586 2.00000
25 -6.3835 2.00000
26 -6.1375 2.00000
27 -5.8640 2.00000
28 -5.6863 2.00000
29 -3.0096 1.03718
30 0.3665 -0.00000
31 0.4388 -0.00000
32 0.4744 -0.00000
33 0.7178 -0.00000
34 0.8173 -0.00000
35 0.9292 -0.00000
36 1.2224 -0.00000
37 1.3458 -0.00000
38 2.1182 -0.00000
39 2.1816 -0.00000
40 2.3248 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.002 0.001 -0.009 -0.003 0.002
27.364 38.193 -0.007 -0.002 0.001 -0.012 -0.004 0.002
-0.005 -0.007 4.346 0.000 0.001 8.107 0.001 0.001
-0.002 -0.002 0.000 4.344 0.000 0.001 8.104 0.001
0.001 0.001 0.001 0.000 4.346 0.001 0.001 8.108
-0.009 -0.012 8.107 0.001 0.001 15.135 0.001 0.003
-0.003 -0.004 0.001 8.104 0.001 0.001 15.129 0.001
0.002 0.002 0.001 0.001 8.108 0.003 0.001 15.136
total augmentation occupancy for first ion, spin component: 1
12.854 -6.830 -0.135 -0.029 -0.090 0.050 0.009 0.032
-6.830 3.808 0.129 0.036 0.046 -0.040 -0.009 -0.015
-0.135 0.129 5.885 0.002 0.341 -1.942 -0.002 -0.154
-0.029 0.036 0.002 5.661 0.326 -0.002 -1.829 -0.132
-0.090 0.046 0.341 0.326 6.022 -0.154 -0.131 -1.979
0.050 -0.040 -1.942 -0.002 -0.154 0.663 0.001 0.062
0.009 -0.009 -0.002 -1.829 -0.131 0.001 0.616 0.051
0.032 -0.015 -0.154 -0.132 -1.979 0.062 0.051 0.676
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 785.71099 637.85155 346.19727 -287.86073 165.09293 -1.16299
Hartree 1465.61906 1366.39774 1165.44580 -193.39960 113.07295 -8.22209
E(xc) -233.45882 -233.48666 -233.85067 -0.19556 0.22930 0.09592
Local -2865.64008 -2622.44141 -2145.91529 469.10171 -270.72888 10.95055
n-local -116.37112 -118.20103 -120.34633 -2.97322 1.52361 0.42432
augment 21.74942 22.08922 23.25827 0.98172 -0.64332 -0.15548
Kinetic 926.59794 931.26928 948.86798 14.10687 -8.68713 -2.01713
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5450785 -4.2737855 -4.0954363 -0.2388080 -0.1405451 -0.0868976
in kB -5.6798445 -6.8473623 -6.5616152 -0.3826127 -0.2251782 -0.1392253
external PRESSURE = -6.3629406 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.712E+01 0.220E+02 -.101E+01 -.765E+01 -.200E+02 0.169E+01 0.672E+00 -.204E+01 -.761E+00 -.173E-02 -.286E-02 0.432E-02
-.169E+03 -.134E+03 0.516E+02 0.198E+03 0.135E+03 -.415E+02 -.295E+02 -.682E+00 -.100E+02 0.255E-02 0.146E-01 0.128E-01
-.553E+02 0.155E+03 -.203E+03 0.586E+02 -.188E+03 0.213E+03 -.338E+01 0.332E+02 -.964E+01 -.922E-02 -.722E-03 0.751E-02
0.446E+02 0.205E+03 0.101E+03 -.692E+02 -.223E+03 -.108E+03 0.245E+02 0.181E+02 0.719E+01 0.463E-03 0.542E-02 -.593E-02
0.185E+03 0.145E+03 0.656E+02 -.190E+03 -.174E+03 -.824E+02 0.530E+01 0.288E+02 0.169E+02 0.456E-02 0.511E-02 -.725E-02
0.321E+02 -.175E+03 0.129E+03 -.346E+02 0.180E+03 -.133E+03 0.241E+01 -.525E+01 0.398E+01 0.356E-02 0.101E-02 -.467E-02
-.620E+02 -.115E+03 -.176E+03 0.638E+02 0.121E+03 0.180E+03 -.179E+01 -.496E+01 -.409E+01 0.114E-02 -.432E-02 0.938E-03
-.184E+03 0.101E+03 0.661E+02 0.191E+03 -.103E+03 -.676E+02 -.701E+01 0.192E+01 0.148E+01 -.102E-02 0.155E-02 0.219E-02
0.193E+03 -.738E+02 -.498E+02 -.199E+03 0.775E+02 0.519E+02 0.568E+01 -.352E+01 -.179E+01 -.649E-02 -.611E-02 0.387E-02
-.212E+02 -.740E+02 -.238E+01 0.234E+02 0.790E+02 0.400E+01 -.209E+01 -.503E+01 -.161E+01 0.778E-03 0.430E-04 -.339E-03
0.643E+02 -.361E+02 0.173E+02 -.700E+02 0.364E+02 -.168E+02 0.559E+01 -.346E+00 -.480E+00 -.416E-03 0.443E-04 -.308E-03
-.104E+02 -.150E+02 0.773E+02 0.116E+02 0.142E+02 -.828E+02 -.111E+01 0.699E+00 0.550E+01 0.518E-03 0.234E-03 -.194E-03
0.337E+02 -.632E+02 -.287E+02 -.374E+02 0.672E+02 0.284E+02 0.374E+01 -.407E+01 0.397E+00 -.238E-04 -.673E-03 0.248E-03
-.680E+02 -.397E+02 -.142E+02 0.730E+02 0.419E+02 0.129E+02 -.497E+01 -.226E+01 0.129E+01 0.406E-03 -.747E-03 0.362E-03
-.879E+01 0.728E+01 -.759E+02 0.890E+01 -.906E+01 0.812E+02 -.118E+00 0.168E+01 -.540E+01 0.287E-03 -.417E-03 -.494E-03
-.536E+02 -.261E+02 0.492E+02 0.560E+02 0.301E+02 -.523E+02 -.240E+01 -.401E+01 0.315E+01 0.456E-03 0.762E-03 0.102E-03
-.237E+02 0.651E+02 0.404E+02 0.238E+02 -.700E+02 -.433E+02 -.159E+00 0.490E+01 0.291E+01 0.907E-04 0.817E-04 0.208E-03
-.582E+02 0.266E+02 -.438E+02 0.611E+02 -.272E+02 0.486E+02 -.287E+01 0.564E+00 -.481E+01 0.500E-03 0.442E-03 0.966E-03
0.173E+02 -.579E+02 -.463E+02 -.157E+02 0.619E+02 0.494E+02 -.166E+01 -.407E+01 -.324E+01 -.816E-03 -.629E-03 0.111E-02
0.609E+02 0.271E+02 -.390E+02 -.646E+02 -.301E+02 0.419E+02 0.374E+01 0.300E+01 -.292E+01 -.537E-03 -.140E-03 0.258E-03
0.543E+02 -.330E+02 0.458E+02 -.570E+02 0.353E+02 -.503E+02 0.266E+01 -.227E+01 0.447E+01 -.126E-02 -.805E-03 0.658E-03
0.239E+02 0.352E+02 0.346E+02 -.239E+02 -.351E+02 -.346E+02 0.505E-01 -.186E-01 -.293E-01 0.127E-03 0.189E-03 0.507E-03
-----------------------------------------------------------------------------------------------
0.274E+01 -.543E+02 -.246E+01 0.188E-12 -.355E-13 0.497E-13 -.272E+01 0.543E+02 0.244E+01 -.608E-02 0.121E-01 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23983 6.21936 4.96143 0.137248 -0.112279 -0.071759
5.85327 7.61175 4.34624 -0.024576 0.012103 0.076754
5.79156 6.12254 6.50683 -0.024606 -0.007845 -0.025283
5.78732 4.87288 4.16323 -0.072201 0.030572 0.039007
3.63159 6.04359 4.78951 -0.241399 0.104292 -0.007505
5.27237 8.63614 3.54831 -0.120336 0.090286 -0.048772
6.08941 7.24422 7.33888 -0.017642 0.169900 0.052682
7.16340 4.57764 3.90909 0.097257 0.013076 -0.014712
2.56924 6.88225 5.23615 0.176508 0.148487 0.285004
5.68309 9.60563 3.86487 0.070087 -0.004878 0.008308
4.17915 8.68678 3.65604 -0.080660 -0.073945 0.046979
5.49493 8.49065 2.48176 0.106867 -0.088679 -0.054810
5.33321 8.04341 7.24804 -0.000082 -0.038136 0.006186
7.06819 7.68127 7.08369 0.018237 -0.052430 -0.028736
6.11118 6.91220 8.38789 -0.009537 -0.095941 -0.067548
7.62693 5.36630 3.29705 0.024222 0.022369 -0.007906
7.19399 3.63031 3.35146 -0.004501 0.014366 0.042558
7.72066 4.47168 4.85396 -0.046028 -0.015978 -0.013626
2.92644 7.70563 5.88878 -0.079197 -0.129994 -0.103676
1.83727 6.28914 5.81035 0.111121 -0.038794 -0.066068
2.06025 7.32328 4.36851 -0.045488 0.018358 -0.082768
4.75044 3.88098 3.02380 0.024707 0.035090 0.035690
-----------------------------------------------------------------------------------
total drift: 0.009951 0.007685 0.000961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9487998843 eV
energy without entropy= -115.8924538948 energy(sigma->0) = -115.93001789
d Force = 0.1753865E-02[-0.506E-03, 0.401E-02] d Energy = 0.1732656E-02 0.212E-04
d Force = 0.2472551E+01[ 0.260E+01, 0.235E+01] d Ewald = 0.2472550E+01 0.134E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4990411E-03 (-0.2872392E+00)
number of electron 56.9999976 magnetization
augmentation part 3.0829052 magnetization
free energy = -0.115948300171E+03 energy without entropy= -0.115891955186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5376573E-02 (-0.6110860E-02)
number of electron 56.9999976 magnetization
augmentation part 3.0823031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
0.9656
free energy = -0.115953676744E+03 energy without entropy= -0.115897331851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2379592E-03 (-0.1341690E-03)
number of electron 56.9999976 magnetization
augmentation part 3.0822498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
0.9564 2.3913
free energy = -0.115953438785E+03 energy without entropy= -0.115897093786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.4855217E-04 (-0.1100123E-03)
number of electron 56.9999976 magnetization
augmentation part 3.0825603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.3556 0.8427 0.7721
free energy = -0.115953390232E+03 energy without entropy= -0.115897045174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.5174739E-05 (-0.2136613E-04)
number of electron 56.9999976 magnetization
augmentation part 3.0824725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
2.5250 0.8310 1.0762 1.0762
free energy = -0.115953385058E+03 energy without entropy= -0.115897040039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3227271E-05 (-0.9795103E-05)
number of electron 56.9999976 magnetization
augmentation part 3.0824725 magnetization
free energy = -0.115953381830E+03 energy without entropy= -0.115897036829E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6225 2 -79.8453 3 -79.6865 4 -80.1109 5 -79.7636
6 -58.9654 7 -58.8774 8 -58.8690 9 -59.0536 10 -41.1387
11 -41.2685 12 -41.1603 13 -41.1917 14 -41.0730 15 -41.1137
16 -41.1222 17 -41.0936 18 -41.1362 19 -41.3556 20 -41.2031
21 -41.2547 22 -39.2046
E-fermi : -2.9986 XC(G=0): -2.5501 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1749 2.00000
2 -24.3933 2.00000
3 -24.2904 2.00000
4 -24.1803 2.00000
5 -16.7893 2.00000
6 -16.1652 2.00000
7 -15.9962 2.00000
8 -15.8801 2.00000
9 -12.6645 2.00000
10 -11.4923 2.00000
11 -11.2662 2.00000
12 -11.1663 2.00000
13 -10.3111 2.00000
14 -10.2298 2.00000
15 -10.1374 2.00000
16 -10.0836 2.00000
17 -9.9905 2.00000
18 -9.7443 2.00000
19 -9.7217 2.00000
20 -9.6569 2.00000
21 -7.4456 2.00000
22 -7.2211 2.00000
23 -6.9481 2.00000
24 -6.5653 2.00000
25 -6.3840 2.00000
26 -6.1324 2.00000
27 -5.8770 2.00000
28 -5.6799 2.00000
29 -2.9930 0.95311
30 -0.2806 -0.00000
31 0.7133 -0.00000
32 0.8197 -0.00000
33 0.9375 -0.00000
34 1.1235 -0.00000
35 1.1426 -0.00000
36 1.2837 -0.00000
37 1.7301 -0.00000
38 1.9133 -0.00000
39 2.0758 -0.00000
40 2.1646 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1756 2.00000
2 -24.3937 2.00000
3 -24.2908 2.00000
4 -24.1806 2.00000
5 -16.7891 2.00000
6 -16.1651 2.00000
7 -15.9966 2.00000
8 -15.8812 2.00000
9 -12.6642 2.00000
10 -11.4921 2.00000
11 -11.2666 2.00000
12 -11.1660 2.00000
13 -10.3130 2.00000
14 -10.2309 2.00000
15 -10.1388 2.00000
16 -10.0836 2.00000
17 -9.9904 2.00000
18 -9.7455 2.00000
19 -9.7233 2.00000
20 -9.6569 2.00000
21 -7.4499 2.00000
22 -7.2187 2.00000
23 -6.9478 2.00000
24 -6.5657 2.00000
25 -6.3855 2.00000
26 -6.1327 2.00000
27 -5.8777 2.00000
28 -5.6820 2.00000
29 -2.9950 0.96978
30 0.0171 -0.00000
31 0.1052 -0.00000
32 0.7412 -0.00000
33 1.1544 -0.00000
34 1.2785 -0.00000
35 1.3752 -0.00000
36 1.4289 -0.00000
37 1.6199 -0.00000
38 1.7140 -0.00000
39 1.7350 -0.00000
40 2.0294 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1754 2.00000
2 -24.3938 2.00000
3 -24.2908 2.00000
4 -24.1807 2.00000
5 -16.7893 2.00000
6 -16.1656 2.00000
7 -15.9965 2.00000
8 -15.8803 2.00000
9 -12.6650 2.00000
10 -11.4931 2.00000
11 -11.2667 2.00000
12 -11.1669 2.00000
13 -10.3090 2.00000
14 -10.2301 2.00000
15 -10.1408 2.00000
16 -10.0841 2.00000
17 -9.9915 2.00000
18 -9.7459 2.00000
19 -9.7236 2.00000
20 -9.6541 2.00000
21 -7.4444 2.00000
22 -7.2232 2.00000
23 -6.9481 2.00000
24 -6.5664 2.00000
25 -6.3849 2.00000
26 -6.1337 2.00000
27 -5.8762 2.00000
28 -5.6811 2.00000
29 -3.0022 1.03055
30 -0.1393 -0.00000
31 0.3213 -0.00000
32 0.8996 -0.00000
33 0.9767 -0.00000
34 1.1554 -0.00000
35 1.2584 -0.00000
36 1.4614 -0.00000
37 1.4932 -0.00000
38 1.6687 -0.00000
39 1.7578 -0.00000
40 2.2461 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1754 2.00000
2 -24.3938 2.00000
3 -24.2909 2.00000
4 -24.1806 2.00000
5 -16.7894 2.00000
6 -16.1653 2.00000
7 -15.9967 2.00000
8 -15.8804 2.00000
9 -12.6644 2.00000
10 -11.4928 2.00000
11 -11.2668 2.00000
12 -11.1672 2.00000
13 -10.3125 2.00000
14 -10.2298 2.00000
15 -10.1345 2.00000
16 -10.0844 2.00000
17 -9.9920 2.00000
18 -9.7445 2.00000
19 -9.7254 2.00000
20 -9.6570 2.00000
21 -7.4462 2.00000
22 -7.2209 2.00000
23 -6.9485 2.00000
24 -6.5644 2.00000
25 -6.3857 2.00000
26 -6.1334 2.00000
27 -5.8802 2.00000
28 -5.6804 2.00000
29 -2.9943 0.96414
30 -0.0441 -0.00000
31 0.1972 -0.00000
32 0.8353 -0.00000
33 1.0198 -0.00000
34 1.2216 -0.00000
35 1.2412 -0.00000
36 1.4512 -0.00000
37 1.4996 -0.00000
38 1.6645 -0.00000
39 1.8783 -0.00000
40 2.1495 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1754 2.00000
2 -24.3938 2.00000
3 -24.2908 2.00000
4 -24.1807 2.00000
5 -16.7889 2.00000
6 -16.1654 2.00000
7 -15.9966 2.00000
8 -15.8811 2.00000
9 -12.6643 2.00000
10 -11.4926 2.00000
11 -11.2667 2.00000
12 -11.1660 2.00000
13 -10.3106 2.00000
14 -10.2305 2.00000
15 -10.1413 2.00000
16 -10.0835 2.00000
17 -9.9909 2.00000
18 -9.7467 2.00000
19 -9.7247 2.00000
20 -9.6533 2.00000
21 -7.4476 2.00000
22 -7.2202 2.00000
23 -6.9470 2.00000
24 -6.5659 2.00000
25 -6.3855 2.00000
26 -6.1332 2.00000
27 -5.8759 2.00000
28 -5.6821 2.00000
29 -3.0034 1.04117
30 0.1240 -0.00000
31 0.2445 -0.00000
32 0.5762 -0.00000
33 0.7053 -0.00000
34 1.1523 -0.00000
35 1.3092 -0.00000
36 1.5868 -0.00000
37 1.7557 -0.00000
38 1.8074 -0.00000
39 1.8733 -0.00000
40 2.0205 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1754 2.00000
2 -24.3938 2.00000
3 -24.2908 2.00000
4 -24.1806 2.00000
5 -16.7892 2.00000
6 -16.1656 2.00000
7 -15.9967 2.00000
8 -15.8804 2.00000
9 -12.6646 2.00000
10 -11.4933 2.00000
11 -11.2669 2.00000
12 -11.1672 2.00000
13 -10.3098 2.00000
14 -10.2296 2.00000
15 -10.1369 2.00000
16 -10.0843 2.00000
17 -9.9924 2.00000
18 -9.7458 2.00000
19 -9.7268 2.00000
20 -9.6536 2.00000
21 -7.4444 2.00000
22 -7.2224 2.00000
23 -6.9476 2.00000
24 -6.5646 2.00000
25 -6.3857 2.00000
26 -6.1335 2.00000
27 -5.8784 2.00000
28 -5.6804 2.00000
29 -3.0021 1.03001
30 0.1095 -0.00000
31 0.2892 -0.00000
32 0.5385 -0.00000
33 0.7433 -0.00000
34 1.0419 -0.00000
35 1.3237 -0.00000
36 1.5190 -0.00000
37 1.7063 -0.00000
38 1.7879 -0.00000
39 1.9415 -0.00000
40 2.1117 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1755 2.00000
2 -24.3937 2.00000
3 -24.2907 2.00000
4 -24.1806 2.00000
5 -16.7889 2.00000
6 -16.1650 2.00000
7 -15.9969 2.00000
8 -15.8812 2.00000
9 -12.6638 2.00000
10 -11.4923 2.00000
11 -11.2669 2.00000
12 -11.1660 2.00000
13 -10.3138 2.00000
14 -10.2302 2.00000
15 -10.1352 2.00000
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17 -9.9913 2.00000
18 -9.7454 2.00000
19 -9.7265 2.00000
20 -9.6564 2.00000
21 -7.4497 2.00000
22 -7.2178 2.00000
23 -6.9473 2.00000
24 -6.5639 2.00000
25 -6.3862 2.00000
26 -6.1324 2.00000
27 -5.8797 2.00000
28 -5.6818 2.00000
29 -2.9955 0.97381
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33 0.7233 -0.00000
34 0.9328 -0.00000
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36 1.4857 -0.00000
37 1.7759 -0.00000
38 1.8268 -0.00000
39 1.9593 -0.00000
40 2.1834 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1752 2.00000
2 -24.3934 2.00000
3 -24.2904 2.00000
4 -24.1802 2.00000
5 -16.7885 2.00000
6 -16.1651 2.00000
7 -15.9967 2.00000
8 -15.8810 2.00000
9 -12.6638 2.00000
10 -11.4924 2.00000
11 -11.2666 2.00000
12 -11.1658 2.00000
13 -10.3110 2.00000
14 -10.2297 2.00000
15 -10.1373 2.00000
16 -10.0832 2.00000
17 -9.9913 2.00000
18 -9.7463 2.00000
19 -9.7274 2.00000
20 -9.6523 2.00000
21 -7.4470 2.00000
22 -7.2188 2.00000
23 -6.9459 2.00000
24 -6.5635 2.00000
25 -6.3854 2.00000
26 -6.1320 2.00000
27 -5.8775 2.00000
28 -5.6809 2.00000
29 -3.0030 1.03742
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31 0.4349 -0.00000
32 0.4677 -0.00000
33 0.7149 -0.00000
34 0.8140 -0.00000
35 0.9285 -0.00000
36 1.2170 -0.00000
37 1.3472 -0.00000
38 2.1189 -0.00000
39 2.1756 -0.00000
40 2.3304 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.004 -0.002 0.001 -0.008 -0.003 0.002
27.363 38.192 -0.006 -0.002 0.002 -0.012 -0.004 0.003
-0.004 -0.006 4.346 0.000 0.001 8.107 0.001 0.001
-0.002 -0.002 0.000 4.344 0.000 0.001 8.104 0.001
0.001 0.002 0.001 0.000 4.346 0.001 0.001 8.107
-0.008 -0.012 8.107 0.001 0.001 15.135 0.001 0.003
-0.003 -0.004 0.001 8.104 0.001 0.001 15.129 0.001
0.002 0.003 0.001 0.001 8.107 0.003 0.001 15.135
total augmentation occupancy for first ion, spin component: 1
12.829 -6.815 -0.101 -0.015 -0.071 0.037 0.003 0.024
-6.815 3.799 0.108 0.028 0.034 -0.032 -0.005 -0.011
-0.101 0.108 5.892 -0.013 0.350 -1.944 0.004 -0.157
-0.015 0.028 -0.013 5.669 0.335 0.003 -1.832 -0.135
-0.071 0.034 0.350 0.335 5.976 -0.157 -0.135 -1.962
0.037 -0.032 -1.944 0.003 -0.157 0.664 -0.001 0.063
0.003 -0.005 0.004 -1.832 -0.135 -0.001 0.617 0.053
0.024 -0.011 -0.157 -0.135 -1.962 0.063 0.053 0.670
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.97247 632.33760 351.58783 -284.52416 163.74157 -0.34627
Hartree 1464.34863 1362.06872 1168.40483 -191.46177 112.39941 -7.80559
E(xc) -233.42669 -233.46012 -233.81208 -0.19255 0.23054 0.09728
Local -2861.84272 -2612.79653 -2153.93302 464.05894 -268.74597 9.76035
n-local -116.39194 -118.16209 -120.19481 -2.91429 1.48716 0.43174
augment 21.75055 22.09827 23.22281 0.96647 -0.64288 -0.15838
Kinetic 926.63020 931.29466 948.27607 13.87653 -8.66059 -2.06534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7119726 -4.3719629 -4.2008191 -0.1908274 -0.1907602 -0.0862142
in kB -5.9472383 -7.0046598 -6.7304571 -0.3057393 -0.3056317 -0.1381305
external PRESSURE = -6.5607851 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.668E+01 0.221E+02 -.666E+00 -.723E+01 -.201E+02 0.141E+01 0.583E+00 -.214E+01 -.844E+00 0.202E-02 -.792E-02 0.327E-02
-.168E+03 -.136E+03 0.489E+02 0.198E+03 0.137E+03 -.384E+02 -.294E+02 -.103E+01 -.105E+02 0.111E-02 0.158E-01 0.156E-01
-.536E+02 0.155E+03 -.203E+03 0.567E+02 -.188E+03 0.213E+03 -.306E+01 0.332E+02 -.979E+01 -.101E-01 -.502E-02 0.679E-02
0.441E+02 0.204E+03 0.102E+03 -.686E+02 -.222E+03 -.109E+03 0.245E+02 0.179E+02 0.733E+01 0.137E-03 0.453E-02 -.783E-02
0.184E+03 0.143E+03 0.684E+02 -.189E+03 -.172E+03 -.858E+02 0.517E+01 0.285E+02 0.175E+02 0.640E-03 0.838E-02 -.161E-01
0.317E+02 -.174E+03 0.130E+03 -.342E+02 0.180E+03 -.134E+03 0.240E+01 -.521E+01 0.403E+01 0.357E-02 0.525E-02 -.881E-02
-.624E+02 -.115E+03 -.176E+03 0.641E+02 0.120E+03 0.180E+03 -.181E+01 -.499E+01 -.409E+01 0.188E-02 -.411E-02 0.224E-02
-.183E+03 0.101E+03 0.655E+02 0.190E+03 -.103E+03 -.670E+02 -.700E+01 0.196E+01 0.147E+01 -.287E-02 -.129E-03 0.194E-02
0.193E+03 -.729E+02 -.510E+02 -.199E+03 0.765E+02 0.530E+02 0.566E+01 -.345E+01 -.192E+01 -.110E-02 -.702E-02 0.656E-02
-.210E+02 -.739E+02 -.198E+01 0.232E+02 0.789E+02 0.354E+01 -.206E+01 -.503E+01 -.157E+01 0.999E-03 0.123E-02 -.911E-03
0.643E+02 -.360E+02 0.178E+02 -.699E+02 0.363E+02 -.173E+02 0.558E+01 -.349E+00 -.446E+00 0.920E-04 0.877E-03 -.108E-02
-.107E+02 -.145E+02 0.771E+02 0.120E+02 0.136E+02 -.826E+02 -.114E+01 0.747E+00 0.546E+01 0.902E-03 0.597E-03 -.898E-03
0.336E+02 -.633E+02 -.289E+02 -.374E+02 0.674E+02 0.285E+02 0.375E+01 -.409E+01 0.381E+00 0.439E-03 -.306E-03 0.738E-03
-.681E+02 -.395E+02 -.141E+02 0.731E+02 0.417E+02 0.127E+02 -.498E+01 -.224E+01 0.132E+01 0.439E-03 -.611E-03 0.614E-03
-.897E+01 0.758E+01 -.758E+02 0.909E+01 -.936E+01 0.811E+02 -.129E+00 0.171E+01 -.539E+01 0.531E-03 -.467E-03 -.702E-04
-.537E+02 -.259E+02 0.490E+02 0.561E+02 0.300E+02 -.521E+02 -.242E+01 -.400E+01 0.315E+01 0.310E-04 0.988E-04 -.407E-04
-.234E+02 0.652E+02 0.403E+02 0.236E+02 -.701E+02 -.431E+02 -.134E+00 0.490E+01 0.290E+01 -.191E-03 0.555E-04 0.268E-03
-.580E+02 0.266E+02 -.439E+02 0.608E+02 -.272E+02 0.487E+02 -.285E+01 0.568E+00 -.482E+01 -.199E-03 -.674E-05 0.530E-03
0.173E+02 -.579E+02 -.465E+02 -.157E+02 0.619E+02 0.497E+02 -.165E+01 -.410E+01 -.326E+01 -.201E-03 -.449E-03 0.162E-02
0.607E+02 0.278E+02 -.391E+02 -.643E+02 -.310E+02 0.420E+02 0.371E+01 0.307E+01 -.293E+01 -.239E-03 -.634E-03 0.832E-03
0.545E+02 -.330E+02 0.453E+02 -.572E+02 0.352E+02 -.498E+02 0.268E+01 -.225E+01 0.443E+01 -.129E-02 -.353E-03 0.582E-04
0.239E+02 0.352E+02 0.346E+02 -.240E+02 -.351E+02 -.345E+02 0.512E-01 -.194E-01 -.291E-01 0.131E-02 0.167E-03 0.711E-03
-----------------------------------------------------------------------------------------------
0.250E+01 -.537E+02 -.232E+01 -.163E-12 -.924E-13 -.782E-13 -.249E+01 0.537E+02 0.232E+01 -.206E-02 0.998E-02 0.606E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24123 6.22625 4.96077 0.034276 -0.205324 -0.099972
5.85310 7.62107 4.35376 0.002971 0.041079 0.071785
5.78466 6.12304 6.50783 -0.007842 0.037183 0.006216
5.78683 4.87846 4.15940 -0.030654 0.065459 0.046937
3.63122 6.05130 4.78034 -0.160777 0.113024 0.011152
5.27628 8.63755 3.54333 -0.122682 0.135599 -0.090497
6.08920 7.24424 7.34154 -0.011367 0.087967 0.050416
7.16448 4.57747 3.90911 0.049575 0.023466 -0.004960
2.56653 6.87923 5.24139 0.150813 0.133901 0.146817
5.68433 9.61186 3.85476 0.054991 -0.058011 -0.013874
4.18146 8.68900 3.64456 -0.051667 -0.082089 0.044226
5.50496 8.48190 2.47748 0.095206 -0.072757 0.006720
5.33545 8.04457 7.25453 -0.023396 -0.018902 0.004268
7.06783 7.67751 7.08159 0.028648 -0.045533 -0.020327
6.11336 6.90719 8.38949 -0.004954 -0.076481 -0.086017
7.63251 5.36443 3.29768 0.017683 0.008818 -0.004850
7.19073 3.62881 3.35284 0.003413 0.027863 0.046007
7.71858 4.47057 4.85606 -0.052675 -0.017289 -0.022964
2.91985 7.70073 5.89438 -0.049295 -0.085150 -0.057994
1.84344 6.27590 5.81374 0.080775 -0.047794 -0.041718
2.04955 7.32184 4.37678 -0.030526 -0.000963 -0.028003
4.74812 3.88473 3.02449 0.027483 0.035933 0.036631
-----------------------------------------------------------------------------------
total drift: 0.013186 0.013063 0.012108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9533818303 eV
energy without entropy= -115.8970368291 energy(sigma->0) = -115.93460016
d Force = 0.4630648E-02[ 0.380E-02, 0.546E-02] d Energy = 0.4581946E-02 0.487E-04
d Force = 0.2861931E+01[ 0.295E+01, 0.278E+01] d Ewald = 0.2861947E+01-0.161E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004582 1 .order -0.004631 -0.005459 -0.003803
(g-gl).g = 0.230E-01 g.g = 0.219E-01 gl.gl = 0.183E-01
g(Force) = 0.219E-01 g(Stress)= 0.000E+00 ortho =-0.119E-02
gamma = 1.25273
trial = 0.26761
opt step = 0.88201 (harmonic = 0.88201) maximal distance =0.03307322
next E = -115.957795 (d E = -0.00900)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2327503E-01 (-0.1511020E+01)
number of electron 56.9999934 magnetization
augmentation part 3.0783617 magnetization
free energy = -0.115930110029E+03 energy without entropy= -0.115873767111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2872697E-01 (-0.3271430E-01)
number of electron 56.9999933 magnetization
augmentation part 3.0786574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
0.9591
free energy = -0.115958836997E+03 energy without entropy= -0.115902493986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1235374E-02 (-0.7208010E-03)
number of electron 56.9999934 magnetization
augmentation part 3.0776311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
0.9561 2.3932
free energy = -0.115957601622E+03 energy without entropy= -0.115901258633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2978200E-03 (-0.5962945E-03)
number of electron 56.9999934 magnetization
augmentation part 3.0776016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.3645 0.8671 0.7268
free energy = -0.115957303802E+03 energy without entropy= -0.115900960849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3484357E-04 (-0.1163933E-03)
number of electron 56.9999934 magnetization
augmentation part 3.0776683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
2.5060 0.8431 1.0082 1.0082
free energy = -0.115957268959E+03 energy without entropy= -0.115900926031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3169142E-04 (-0.5238950E-04)
number of electron 56.9999934 magnetization
augmentation part 3.0775696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.4440 0.9185 0.9185 0.9962 0.9962
free energy = -0.115957237267E+03 energy without entropy= -0.115900894398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1067954E-05 (-0.4993997E-05)
number of electron 56.9999934 magnetization
augmentation part 3.0775696 magnetization
free energy = -0.115957236199E+03 energy without entropy= -0.115900893314E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6215 2 -79.8753 3 -79.6951 4 -80.0922 5 -79.7159
6 -58.9884 7 -58.8866 8 -58.8775 9 -59.0219 10 -41.1133
11 -41.2470 12 -41.1299 13 -41.2263 14 -41.0995 15 -41.1169
16 -41.1291 17 -41.0947 18 -41.1405 19 -41.3862 20 -41.2014
21 -41.1875 22 -39.1949
E-fermi : -2.9853 XC(G=0): -2.5521 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1496 2.00000
2 -24.3762 2.00000
3 -24.2410 2.00000
4 -24.1729 2.00000
5 -16.7670 2.00000
6 -16.1549 2.00000
7 -16.0042 2.00000
8 -15.8670 2.00000
9 -12.6464 2.00000
10 -11.4836 2.00000
11 -11.2476 2.00000
12 -11.1449 2.00000
13 -10.2947 2.00000
14 -10.2051 2.00000
15 -10.1312 2.00000
16 -10.0700 2.00000
17 -9.9781 2.00000
18 -9.7276 2.00000
19 -9.7052 2.00000
20 -9.6536 2.00000
21 -7.4522 2.00000
22 -7.2221 2.00000
23 -6.9372 2.00000
24 -6.5754 2.00000
25 -6.3887 2.00000
26 -6.1188 2.00000
27 -5.9083 2.00000
28 -5.6654 2.00000
29 -2.9797 0.95264
30 -0.2804 -0.00000
31 0.7009 -0.00000
32 0.8173 -0.00000
33 0.9330 -0.00000
34 1.1188 -0.00000
35 1.1453 -0.00000
36 1.2744 -0.00000
37 1.7365 -0.00000
38 1.9078 -0.00000
39 2.0722 -0.00000
40 2.1628 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1502 2.00000
2 -24.3765 2.00000
3 -24.2414 2.00000
4 -24.1733 2.00000
5 -16.7668 2.00000
6 -16.1548 2.00000
7 -16.0045 2.00000
8 -15.8682 2.00000
9 -12.6461 2.00000
10 -11.4834 2.00000
11 -11.2481 2.00000
12 -11.1444 2.00000
13 -10.2966 2.00000
14 -10.2060 2.00000
15 -10.1327 2.00000
16 -10.0699 2.00000
17 -9.9781 2.00000
18 -9.7286 2.00000
19 -9.7072 2.00000
20 -9.6536 2.00000
21 -7.4563 2.00000
22 -7.2200 2.00000
23 -6.9369 2.00000
24 -6.5757 2.00000
25 -6.3902 2.00000
26 -6.1190 2.00000
27 -5.9088 2.00000
28 -5.6678 2.00000
29 -2.9817 0.96956
30 0.0064 -0.00000
31 0.1159 -0.00000
32 0.7306 -0.00000
33 1.1487 -0.00000
34 1.2730 -0.00000
35 1.3764 -0.00000
36 1.4256 -0.00000
37 1.6172 -0.00000
38 1.7057 -0.00000
39 1.7402 -0.00000
40 2.0265 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1501 2.00000
2 -24.3766 2.00000
3 -24.2414 2.00000
4 -24.1733 2.00000
5 -16.7669 2.00000
6 -16.1553 2.00000
7 -16.0044 2.00000
8 -15.8672 2.00000
9 -12.6469 2.00000
10 -11.4844 2.00000
11 -11.2482 2.00000
12 -11.1454 2.00000
13 -10.2923 2.00000
14 -10.2049 2.00000
15 -10.1358 2.00000
16 -10.0705 2.00000
17 -9.9788 2.00000
18 -9.7281 2.00000
19 -9.7086 2.00000
20 -9.6506 2.00000
21 -7.4509 2.00000
22 -7.2243 2.00000
23 -6.9371 2.00000
24 -6.5765 2.00000
25 -6.3896 2.00000
26 -6.1202 2.00000
27 -5.9075 2.00000
28 -5.6666 2.00000
29 -2.9890 1.03105
30 -0.1357 -0.00000
31 0.3117 -0.00000
32 0.8979 -0.00000
33 0.9644 -0.00000
34 1.1486 -0.00000
35 1.2579 -0.00000
36 1.4582 -0.00000
37 1.4960 -0.00000
38 1.6634 -0.00000
39 1.7608 -0.00000
40 2.2380 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1500 2.00000
2 -24.3766 2.00000
3 -24.2415 2.00000
4 -24.1733 2.00000
5 -16.7670 2.00000
6 -16.1550 2.00000
7 -16.0047 2.00000
8 -15.8673 2.00000
9 -12.6463 2.00000
10 -11.4842 2.00000
11 -11.2483 2.00000
12 -11.1457 2.00000
13 -10.2961 2.00000
14 -10.2045 2.00000
15 -10.1288 2.00000
16 -10.0708 2.00000
17 -9.9798 2.00000
18 -9.7289 2.00000
19 -9.7077 2.00000
20 -9.6537 2.00000
21 -7.4529 2.00000
22 -7.2219 2.00000
23 -6.9374 2.00000
24 -6.5749 2.00000
25 -6.3902 2.00000
26 -6.1197 2.00000
27 -5.9115 2.00000
28 -5.6659 2.00000
29 -2.9810 0.96337
30 -0.0442 -0.00000
31 0.1899 -0.00000
32 0.8298 -0.00000
33 1.0127 -0.00000
34 1.2143 -0.00000
35 1.2393 -0.00000
36 1.4493 -0.00000
37 1.5009 -0.00000
38 1.6498 -0.00000
39 1.8844 -0.00000
40 2.1602 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1501 2.00000
2 -24.3766 2.00000
3 -24.2414 2.00000
4 -24.1733 2.00000
5 -16.7665 2.00000
6 -16.1551 2.00000
7 -16.0045 2.00000
8 -15.8681 2.00000
9 -12.6462 2.00000
10 -11.4838 2.00000
11 -11.2482 2.00000
12 -11.1444 2.00000
13 -10.2938 2.00000
14 -10.2052 2.00000
15 -10.1365 2.00000
16 -10.0698 2.00000
17 -9.9781 2.00000
18 -9.7288 2.00000
19 -9.7098 2.00000
20 -9.6499 2.00000
21 -7.4539 2.00000
22 -7.2215 2.00000
23 -6.9361 2.00000
24 -6.5760 2.00000
25 -6.3902 2.00000
26 -6.1195 2.00000
27 -5.9071 2.00000
28 -5.6679 2.00000
29 -2.9903 1.04197
30 0.1253 -0.00000
31 0.2422 -0.00000
32 0.5685 -0.00000
33 0.7062 -0.00000
34 1.1470 -0.00000
35 1.3034 -0.00000
36 1.5793 -0.00000
37 1.7496 -0.00000
38 1.8099 -0.00000
39 1.8675 -0.00000
40 2.0063 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1500 2.00000
2 -24.3767 2.00000
3 -24.2414 2.00000
4 -24.1732 2.00000
5 -16.7668 2.00000
6 -16.1553 2.00000
7 -16.0047 2.00000
8 -15.8672 2.00000
9 -12.6465 2.00000
10 -11.4846 2.00000
11 -11.2484 2.00000
12 -11.1457 2.00000
13 -10.2931 2.00000
14 -10.2039 2.00000
15 -10.1323 2.00000
16 -10.0706 2.00000
17 -9.9798 2.00000
18 -9.7290 2.00000
19 -9.7107 2.00000
20 -9.6501 2.00000
21 -7.4509 2.00000
22 -7.2234 2.00000
23 -6.9364 2.00000
24 -6.5752 2.00000
25 -6.3902 2.00000
26 -6.1198 2.00000
27 -5.9097 2.00000
28 -5.6659 2.00000
29 -2.9889 1.03021
30 0.1126 -0.00000
31 0.2813 -0.00000
32 0.5324 -0.00000
33 0.7352 -0.00000
34 1.0422 -0.00000
35 1.3125 -0.00000
36 1.5232 -0.00000
37 1.7060 -0.00000
38 1.7809 -0.00000
39 1.9401 -0.00000
40 2.1108 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1501 2.00000
2 -24.3766 2.00000
3 -24.2414 2.00000
4 -24.1733 2.00000
5 -16.7666 2.00000
6 -16.1547 2.00000
7 -16.0048 2.00000
8 -15.8681 2.00000
9 -12.6457 2.00000
10 -11.4836 2.00000
11 -11.2484 2.00000
12 -11.1444 2.00000
13 -10.2974 2.00000
14 -10.2048 2.00000
15 -10.1296 2.00000
16 -10.0702 2.00000
17 -9.9791 2.00000
18 -9.7294 2.00000
19 -9.7092 2.00000
20 -9.6531 2.00000
21 -7.4561 2.00000
22 -7.2191 2.00000
23 -6.9362 2.00000
24 -6.5744 2.00000
25 -6.3907 2.00000
26 -6.1186 2.00000
27 -5.9108 2.00000
28 -5.6676 2.00000
29 -2.9821 0.97330
30 0.2477 -0.00000
31 0.2883 -0.00000
32 0.4035 -0.00000
33 0.7293 -0.00000
34 0.9286 -0.00000
35 1.4222 -0.00000
36 1.4914 -0.00000
37 1.7656 -0.00000
38 1.8321 -0.00000
39 1.9622 -0.00000
40 2.1759 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1498 2.00000
2 -24.3762 2.00000
3 -24.2410 2.00000
4 -24.1728 2.00000
5 -16.7662 2.00000
6 -16.1548 2.00000
7 -16.0046 2.00000
8 -15.8679 2.00000
9 -12.6456 2.00000
10 -11.4837 2.00000
11 -11.2481 2.00000
12 -11.1443 2.00000
13 -10.2943 2.00000
14 -10.2039 2.00000
15 -10.1328 2.00000
16 -10.0696 2.00000
17 -9.9787 2.00000
18 -9.7290 2.00000
19 -9.7117 2.00000
20 -9.6489 2.00000
21 -7.4534 2.00000
22 -7.2200 2.00000
23 -6.9348 2.00000
24 -6.5740 2.00000
25 -6.3898 2.00000
26 -6.1182 2.00000
27 -5.9086 2.00000
28 -5.6667 2.00000
29 -2.9898 1.03790
30 0.3764 -0.00000
31 0.4273 -0.00000
32 0.4544 -0.00000
33 0.7138 -0.00000
34 0.8083 -0.00000
35 0.9295 -0.00000
36 1.2116 -0.00000
37 1.3517 -0.00000
38 2.1146 -0.00000
39 2.1659 -0.00000
40 2.3427 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.004 -0.002 0.002 -0.008 -0.003 0.003
27.363 38.191 -0.006 -0.002 0.003 -0.011 -0.005 0.005
-0.004 -0.006 4.345 0.000 0.001 8.107 0.001 0.002
-0.002 -0.002 0.000 4.344 0.000 0.001 8.104 0.001
0.002 0.003 0.001 0.000 4.345 0.002 0.001 8.107
-0.008 -0.011 8.107 0.001 0.002 15.134 0.001 0.003
-0.003 -0.005 0.001 8.104 0.001 0.001 15.129 0.001
0.003 0.005 0.002 0.001 8.107 0.003 0.001 15.133
total augmentation occupancy for first ion, spin component: 1
12.766 -6.778 -0.017 0.016 -0.024 0.004 -0.009 0.006
-6.778 3.779 0.056 0.010 0.006 -0.013 0.002 0.000
-0.017 0.056 5.912 -0.047 0.370 -1.952 0.016 -0.165
0.016 0.010 -0.047 5.683 0.351 0.016 -1.838 -0.142
-0.024 0.006 0.370 0.351 5.869 -0.165 -0.142 -1.920
0.004 -0.013 -1.952 0.016 -0.165 0.668 -0.005 0.066
-0.009 0.002 0.016 -1.838 -0.142 -0.005 0.620 0.055
0.006 0.000 -0.165 -0.142 -1.920 0.066 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 776.10641 619.53324 364.03882 -276.60464 160.58824 1.41506
Hartree 1461.02202 1351.98590 1175.17697 -186.91462 110.81503 -6.89486
E(xc) -233.33945 -233.38521 -233.70794 -0.18527 0.23329 0.10035
Local -2852.18076 -2590.37379 -2172.37925 452.14502 -264.10421 7.17800
n-local -116.38805 -118.04075 -119.81574 -2.78108 1.40502 0.45237
augment 21.75221 22.11929 23.13813 0.92912 -0.64247 -0.16317
Kinetic 926.65840 931.25858 946.81933 13.35198 -8.59204 -2.16509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1216912 -4.6552143 -4.4821430 -0.0594988 -0.2971377 -0.0773301
in kB -6.6036802 -7.4584789 -7.1811879 -0.0953276 -0.4760672 -0.1238965
external PRESSURE = -7.0811157 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.568E+01 0.223E+02 0.106E+00 -.627E+01 -.203E+02 0.756E+00 0.392E+00 -.238E+01 -.104E+01 0.888E-02 -.970E-02 0.461E-02
-.168E+03 -.139E+03 0.430E+02 0.197E+03 0.141E+03 -.314E+02 -.290E+02 -.185E+01 -.116E+02 0.138E-01 0.200E-01 0.221E-01
-.499E+02 0.156E+03 -.203E+03 0.523E+02 -.189E+03 0.214E+03 -.233E+01 0.332E+02 -.101E+02 -.620E-02 -.686E-02 0.106E-01
0.429E+02 0.201E+03 0.103E+03 -.674E+02 -.219E+03 -.111E+03 0.245E+02 0.176E+02 0.762E+01 0.789E-02 0.314E-02 -.894E-02
0.182E+03 0.139E+03 0.748E+02 -.187E+03 -.167E+03 -.935E+02 0.492E+01 0.278E+02 0.188E+02 0.329E-02 0.880E-02 -.152E-01
0.306E+02 -.173E+03 0.133E+03 -.331E+02 0.178E+03 -.137E+03 0.238E+01 -.512E+01 0.416E+01 0.108E-01 0.628E-02 -.109E-01
-.631E+02 -.113E+03 -.176E+03 0.649E+02 0.118E+03 0.180E+03 -.186E+01 -.504E+01 -.410E+01 0.579E-02 -.406E-02 0.516E-02
-.182E+03 0.101E+03 0.643E+02 0.189E+03 -.103E+03 -.657E+02 -.698E+01 0.205E+01 0.143E+01 -.916E-03 -.126E-02 0.227E-02
0.193E+03 -.707E+02 -.536E+02 -.199E+03 0.741E+02 0.556E+02 0.561E+01 -.331E+01 -.222E+01 -.254E-02 -.921E-02 0.119E-01
-.206E+02 -.737E+02 -.107E+01 0.226E+02 0.785E+02 0.250E+01 -.200E+01 -.501E+01 -.149E+01 0.223E-02 0.178E-02 -.866E-03
0.642E+02 -.358E+02 0.187E+02 -.697E+02 0.360E+02 -.183E+02 0.555E+01 -.356E+00 -.365E+00 0.813E-03 0.168E-02 -.127E-02
-.116E+02 -.132E+02 0.768E+02 0.129E+02 0.124E+02 -.820E+02 -.119E+01 0.853E+00 0.535E+01 0.215E-02 0.931E-03 -.147E-02
0.334E+02 -.634E+02 -.292E+02 -.372E+02 0.676E+02 0.289E+02 0.376E+01 -.414E+01 0.344E+00 0.152E-02 -.311E-03 0.135E-02
-.684E+02 -.390E+02 -.137E+02 0.734E+02 0.412E+02 0.123E+02 -.500E+01 -.221E+01 0.139E+01 0.628E-03 -.794E-03 0.118E-02
-.937E+01 0.826E+01 -.755E+02 0.953E+01 -.101E+02 0.807E+02 -.153E+00 0.177E+01 -.535E+01 0.132E-02 -.317E-03 -.694E-04
-.539E+02 -.257E+02 0.485E+02 0.564E+02 0.296E+02 -.517E+02 -.247E+01 -.397E+01 0.313E+01 -.606E-04 0.472E-04 -.639E-04
-.229E+02 0.653E+02 0.399E+02 0.230E+02 -.701E+02 -.427E+02 -.754E-01 0.491E+01 0.287E+01 0.739E-04 -.347E-04 0.307E-03
-.574E+02 0.268E+02 -.442E+02 0.601E+02 -.274E+02 0.490E+02 -.281E+01 0.578E+00 -.483E+01 -.228E-03 -.157E-03 0.597E-03
0.175E+02 -.577E+02 -.470E+02 -.159E+02 0.619E+02 0.504E+02 -.164E+01 -.416E+01 -.333E+01 -.188E-03 -.627E-03 0.241E-02
0.600E+02 0.296E+02 -.393E+02 -.636E+02 -.329E+02 0.423E+02 0.363E+01 0.322E+01 -.292E+01 -.620E-03 -.574E-03 0.137E-02
0.550E+02 -.329E+02 0.443E+02 -.577E+02 0.350E+02 -.485E+02 0.272E+01 -.223E+01 0.432E+01 -.194E-02 -.375E-03 0.472E-03
0.240E+02 0.353E+02 0.344E+02 -.240E+02 -.352E+02 -.344E+02 0.527E-01 -.213E-01 -.287E-01 0.258E-02 -.724E-03 0.556E-03
-----------------------------------------------------------------------------------------------
0.187E+01 -.522E+02 -.203E+01 0.604E-13 -.107E-12 0.711E-13 -.191E+01 0.522E+02 0.200E+01 0.491E-01 0.767E-02 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24445 6.24207 4.95926 -0.194326 -0.412253 -0.170322
5.85271 7.64247 4.37101 0.046093 0.115382 0.037617
5.76881 6.12421 6.51013 0.030639 0.139870 0.074780
5.78571 4.89126 4.15060 0.067637 0.141035 0.063151
3.63036 6.06899 4.75930 0.006859 0.142260 0.063077
5.28527 8.64078 3.53190 -0.122727 0.230659 -0.183908
6.08870 7.24430 7.34767 0.000314 -0.097619 0.042493
7.16696 4.57709 3.90916 -0.057062 0.048245 0.017560
2.56032 6.87230 5.25343 0.088447 0.082761 -0.169756
5.68718 9.62616 3.83153 0.021887 -0.184794 -0.061879
4.18676 8.69409 3.61823 0.021170 -0.102586 0.042444
5.52800 8.46181 2.46764 0.065331 -0.031441 0.158855
5.34060 8.04724 7.26943 -0.075458 0.025164 0.001611
7.06699 7.66887 7.07677 0.049818 -0.030069 0.000381
6.11838 6.89566 8.39316 0.005016 -0.030362 -0.128846
7.64534 5.36014 3.29913 0.000841 -0.023563 0.005399
7.18325 3.62538 3.35602 0.021726 0.061896 0.056296
7.71381 4.46800 4.86087 -0.068795 -0.018576 -0.044828
2.90472 7.68946 5.90724 0.022201 0.018227 0.049496
1.85760 6.24551 5.82151 0.025357 -0.061863 0.005195
2.02498 7.31854 4.39578 0.010856 -0.050911 0.100658
4.74281 3.89333 3.02609 0.034174 0.038538 0.040525
-----------------------------------------------------------------------------------
total drift: 0.011677 0.009147 -0.000527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9572361993 eV
energy without entropy= -115.9008933137 energy(sigma->0) = -115.93845524
d Force = 0.4017107E-02[-0.696E-03, 0.873E-02] d Energy = 0.3854369E-02 0.163E-03
d Force = 0.7218985E+01[ 0.767E+01, 0.677E+01] d Ewald = 0.7219430E+01-0.444E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1279461E-02 (-0.3981343E+00)
number of electron 56.9999937 magnetization
augmentation part 3.0777135 magnetization
free energy = -0.115955957806E+03 energy without entropy= -0.115899614978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7540073E-02 (-0.8475105E-02)
number of electron 56.9999937 magnetization
augmentation part 3.0767767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
0.9682
free energy = -0.115963497879E+03 energy without entropy= -0.115907155001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3119140E-03 (-0.1766005E-03)
number of electron 56.9999937 magnetization
augmentation part 3.0766325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
0.9670 2.3474
free energy = -0.115963185965E+03 energy without entropy= -0.115906842982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1414594E-03 (-0.1027938E-03)
number of electron 56.9999937 magnetization
augmentation part 3.0770777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
2.3731 0.9276 0.9276
free energy = -0.115963044505E+03 energy without entropy= -0.115906701411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2433502E-04 (-0.3120895E-04)
number of electron 56.9999937 magnetization
augmentation part 3.0769930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.4547 0.8504 0.9353 0.9353
free energy = -0.115963068840E+03 energy without entropy= -0.115906725742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.4251746E-05 (-0.1994076E-05)
number of electron 56.9999937 magnetization
augmentation part 3.0769930 magnetization
free energy = -0.115963064589E+03 energy without entropy= -0.115906721493E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6207 2 -79.8413 3 -79.6810 4 -80.1134 5 -79.7136
6 -58.9774 7 -58.8769 8 -58.8947 9 -59.0129 10 -41.1226
11 -41.2451 12 -41.1310 13 -41.2122 14 -41.0886 15 -41.1241
16 -41.1427 17 -41.1070 18 -41.1554 19 -41.3926 20 -41.1758
21 -41.1795 22 -39.2064
E-fermi : -2.9955 XC(G=0): -2.5531 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1348 2.00000
2 -24.3629 2.00000
3 -24.2372 2.00000
4 -24.1482 2.00000
5 -16.7639 2.00000
6 -16.1447 2.00000
7 -15.9938 2.00000
8 -15.8780 2.00000
9 -12.6338 2.00000
10 -11.4656 2.00000
11 -11.2382 2.00000
12 -11.1420 2.00000
13 -10.2881 2.00000
14 -10.2036 2.00000
15 -10.1233 2.00000
16 -10.0693 2.00000
17 -9.9770 2.00000
18 -9.7238 2.00000
19 -9.7057 2.00000
20 -9.6460 2.00000
21 -7.4631 2.00000
22 -7.2164 2.00000
23 -6.9313 2.00000
24 -6.5656 2.00000
25 -6.3851 2.00000
26 -6.1032 2.00000
27 -5.9124 2.00000
28 -5.6603 2.00000
29 -2.9899 0.95278
30 -0.2752 -0.00000
31 0.7021 -0.00000
32 0.8157 -0.00000
33 0.9333 -0.00000
34 1.1207 -0.00000
35 1.1441 -0.00000
36 1.2698 -0.00000
37 1.7405 -0.00000
38 1.9115 -0.00000
39 2.0666 -0.00000
40 2.1640 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1354 2.00000
2 -24.3633 2.00000
3 -24.2376 2.00000
4 -24.1485 2.00000
5 -16.7637 2.00000
6 -16.1447 2.00000
7 -15.9942 2.00000
8 -15.8792 2.00000
9 -12.6335 2.00000
10 -11.4655 2.00000
11 -11.2386 2.00000
12 -11.1417 2.00000
13 -10.2900 2.00000
14 -10.2047 2.00000
15 -10.1247 2.00000
16 -10.0691 2.00000
17 -9.9770 2.00000
18 -9.7248 2.00000
19 -9.7077 2.00000
20 -9.6459 2.00000
21 -7.4671 2.00000
22 -7.2144 2.00000
23 -6.9310 2.00000
24 -6.5659 2.00000
25 -6.3867 2.00000
26 -6.1034 2.00000
27 -5.9129 2.00000
28 -5.6627 2.00000
29 -2.9919 0.96973
30 0.0107 -0.00000
31 0.1195 -0.00000
32 0.7300 -0.00000
33 1.1478 -0.00000
34 1.2765 -0.00000
35 1.3780 -0.00000
36 1.4268 -0.00000
37 1.6147 -0.00000
38 1.7081 -0.00000
39 1.7349 -0.00000
40 2.0268 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1353 2.00000
2 -24.3634 2.00000
3 -24.2376 2.00000
4 -24.1486 2.00000
5 -16.7639 2.00000
6 -16.1452 2.00000
7 -15.9941 2.00000
8 -15.8782 2.00000
9 -12.6343 2.00000
10 -11.4664 2.00000
11 -11.2387 2.00000
12 -11.1425 2.00000
13 -10.2856 2.00000
14 -10.2038 2.00000
15 -10.1277 2.00000
16 -10.0698 2.00000
17 -9.9776 2.00000
18 -9.7243 2.00000
19 -9.7089 2.00000
20 -9.6432 2.00000
21 -7.4618 2.00000
22 -7.2186 2.00000
23 -6.9311 2.00000
24 -6.5667 2.00000
25 -6.3861 2.00000
26 -6.1046 2.00000
27 -5.9116 2.00000
28 -5.6615 2.00000
29 -2.9992 1.03100
30 -0.1267 -0.00000
31 0.3068 -0.00000
32 0.8995 -0.00000
33 0.9642 -0.00000
34 1.1458 -0.00000
35 1.2638 -0.00000
36 1.4562 -0.00000
37 1.4924 -0.00000
38 1.6606 -0.00000
39 1.7637 -0.00000
40 2.2411 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1352 2.00000
2 -24.3634 2.00000
3 -24.2377 2.00000
4 -24.1485 2.00000
5 -16.7639 2.00000
6 -16.1448 2.00000
7 -15.9944 2.00000
8 -15.8783 2.00000
9 -12.6338 2.00000
10 -11.4662 2.00000
11 -11.2388 2.00000
12 -11.1429 2.00000
13 -10.2896 2.00000
14 -10.2032 2.00000
15 -10.1206 2.00000
16 -10.0701 2.00000
17 -9.9787 2.00000
18 -9.7257 2.00000
19 -9.7076 2.00000
20 -9.6461 2.00000
21 -7.4637 2.00000
22 -7.2163 2.00000
23 -6.9315 2.00000
24 -6.5652 2.00000
25 -6.3865 2.00000
26 -6.1041 2.00000
27 -5.9156 2.00000
28 -5.6608 2.00000
29 -2.9912 0.96329
30 -0.0388 -0.00000
31 0.1905 -0.00000
32 0.8271 -0.00000
33 1.0130 -0.00000
34 1.2150 -0.00000
35 1.2389 -0.00000
36 1.4473 -0.00000
37 1.5048 -0.00000
38 1.6488 -0.00000
39 1.8894 -0.00000
40 2.1678 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1353 2.00000
2 -24.3634 2.00000
3 -24.2376 2.00000
4 -24.1485 2.00000
5 -16.7634 2.00000
6 -16.1450 2.00000
7 -15.9942 2.00000
8 -15.8791 2.00000
9 -12.6336 2.00000
10 -11.4659 2.00000
11 -11.2387 2.00000
12 -11.1416 2.00000
13 -10.2870 2.00000
14 -10.2043 2.00000
15 -10.1283 2.00000
16 -10.0690 2.00000
17 -9.9770 2.00000
18 -9.7250 2.00000
19 -9.7102 2.00000
20 -9.6424 2.00000
21 -7.4647 2.00000
22 -7.2159 2.00000
23 -6.9301 2.00000
24 -6.5663 2.00000
25 -6.3868 2.00000
26 -6.1039 2.00000
27 -5.9112 2.00000
28 -5.6628 2.00000
29 -3.0005 1.04197
30 0.1353 -0.00000
31 0.2433 -0.00000
32 0.5668 -0.00000
33 0.7040 -0.00000
34 1.1476 -0.00000
35 1.3025 -0.00000
36 1.5797 -0.00000
37 1.7526 -0.00000
38 1.8148 -0.00000
39 1.8662 -0.00000
40 2.0001 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1352 2.00000
2 -24.3634 2.00000
3 -24.2376 2.00000
4 -24.1485 2.00000
5 -16.7637 2.00000
6 -16.1451 2.00000
7 -15.9944 2.00000
8 -15.8782 2.00000
9 -12.6339 2.00000
10 -11.4666 2.00000
11 -11.2389 2.00000
12 -11.1429 2.00000
13 -10.2864 2.00000
14 -10.2030 2.00000
15 -10.1239 2.00000
16 -10.0699 2.00000
17 -9.9786 2.00000
18 -9.7257 2.00000
19 -9.7104 2.00000
20 -9.6427 2.00000
21 -7.4618 2.00000
22 -7.2178 2.00000
23 -6.9305 2.00000
24 -6.5656 2.00000
25 -6.3865 2.00000
26 -6.1041 2.00000
27 -5.9139 2.00000
28 -5.6608 2.00000
29 -2.9991 1.03012
30 0.1217 -0.00000
31 0.2838 -0.00000
32 0.5310 -0.00000
33 0.7270 -0.00000
34 1.0428 -0.00000
35 1.3119 -0.00000
36 1.5264 -0.00000
37 1.7035 -0.00000
38 1.7836 -0.00000
39 1.9431 -0.00000
40 2.1059 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1353 2.00000
2 -24.3633 2.00000
3 -24.2375 2.00000
4 -24.1485 2.00000
5 -16.7635 2.00000
6 -16.1446 2.00000
7 -15.9945 2.00000
8 -15.8792 2.00000
9 -12.6331 2.00000
10 -11.4657 2.00000
11 -11.2389 2.00000
12 -11.1417 2.00000
13 -10.2908 2.00000
14 -10.2036 2.00000
15 -10.1213 2.00000
16 -10.0695 2.00000
17 -9.9779 2.00000
18 -9.7262 2.00000
19 -9.7092 2.00000
20 -9.6455 2.00000
21 -7.4669 2.00000
22 -7.2136 2.00000
23 -6.9303 2.00000
24 -6.5647 2.00000
25 -6.3871 2.00000
26 -6.1030 2.00000
27 -5.9150 2.00000
28 -5.6625 2.00000
29 -2.9923 0.97327
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32 0.4069 -0.00000
33 0.7292 -0.00000
34 0.9287 -0.00000
35 1.4253 -0.00000
36 1.4927 -0.00000
37 1.7668 -0.00000
38 1.8263 -0.00000
39 1.9585 -0.00000
40 2.1717 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1350 2.00000
2 -24.3630 2.00000
3 -24.2372 2.00000
4 -24.1481 2.00000
5 -16.7631 2.00000
6 -16.1447 2.00000
7 -15.9943 2.00000
8 -15.8790 2.00000
9 -12.6330 2.00000
10 -11.4658 2.00000
11 -11.2386 2.00000
12 -11.1416 2.00000
13 -10.2875 2.00000
14 -10.2031 2.00000
15 -10.1244 2.00000
16 -10.0688 2.00000
17 -9.9775 2.00000
18 -9.7258 2.00000
19 -9.7115 2.00000
20 -9.6415 2.00000
21 -7.4642 2.00000
22 -7.2145 2.00000
23 -6.9288 2.00000
24 -6.5644 2.00000
25 -6.3863 2.00000
26 -6.1026 2.00000
27 -5.9128 2.00000
28 -5.6615 2.00000
29 -3.0000 1.03785
30 0.3805 -0.00000
31 0.4357 -0.00000
32 0.4560 -0.00000
33 0.7098 -0.00000
34 0.8114 -0.00000
35 0.9289 -0.00000
36 1.2116 -0.00000
37 1.3436 -0.00000
38 2.1071 -0.00000
39 2.1651 -0.00000
40 2.3477 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.606 27.362 -0.004 -0.002 0.002 -0.008 -0.004 0.003
27.362 38.190 -0.006 -0.003 0.003 -0.012 -0.005 0.005
-0.004 -0.006 4.345 0.000 0.001 8.106 0.001 0.002
-0.002 -0.003 0.000 4.344 0.000 0.001 8.104 0.001
0.002 0.003 0.001 0.000 4.345 0.002 0.001 8.106
-0.008 -0.012 8.106 0.001 0.002 15.133 0.001 0.003
-0.004 -0.005 0.001 8.104 0.001 0.001 15.128 0.001
0.003 0.005 0.002 0.001 8.106 0.003 0.001 15.133
total augmentation occupancy for first ion, spin component: 1
12.729 -6.756 -0.066 -0.001 -0.049 0.023 -0.002 0.016
-6.756 3.766 0.086 0.020 0.023 -0.024 -0.002 -0.006
-0.066 0.086 5.908 -0.003 0.337 -1.950 -0.001 -0.152
-0.001 0.020 -0.003 5.655 0.349 -0.002 -1.828 -0.142
-0.049 0.023 0.337 0.349 5.857 -0.152 -0.142 -1.916
0.023 -0.024 -1.950 -0.002 -0.152 0.667 0.001 0.061
-0.002 -0.002 -0.001 -1.828 -0.142 0.001 0.616 0.055
0.016 -0.006 -0.152 -0.142 -1.916 0.061 0.055 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 774.47439 612.47224 369.75921 -274.20236 161.12414 1.88062
Hartree 1459.70218 1346.90195 1178.96393 -185.04048 110.04821 -6.39952
E(xc) -233.32171 -233.37389 -233.67857 -0.17889 0.23329 0.10158
Local -2849.29070 -2578.56932 -2181.47920 447.99616 -263.63871 6.23372
n-local -116.35014 -118.07509 -119.80073 -2.82253 1.45597 0.42665
augment 21.75640 22.14630 23.11173 0.92091 -0.64826 -0.16531
Kinetic 926.58759 931.51542 946.31871 13.25057 -8.69897 -2.14284
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1944497 -4.7348749 -4.5573774 -0.0766225 -0.1243284 -0.0650840
in kB -6.7202523 -7.5861093 -7.3017267 -0.1227628 -0.1991961 -0.1042761
external PRESSURE = -7.2026961 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.502E+01 0.221E+02 0.281E+00 -.563E+01 -.201E+02 0.589E+00 0.438E+00 -.222E+01 -.956E+00 0.371E-02 -.113E-01 -.163E-02
-.167E+03 -.141E+03 0.400E+02 0.196E+03 0.143E+03 -.278E+02 -.287E+02 -.234E+01 -.123E+02 0.101E-01 0.277E-01 0.173E-01
-.480E+02 0.156E+03 -.203E+03 0.500E+02 -.189E+03 0.213E+03 -.198E+01 0.331E+02 -.101E+02 -.112E-01 -.818E-02 0.115E-01
0.421E+02 0.200E+03 0.104E+03 -.664E+02 -.217E+03 -.112E+03 0.244E+02 0.175E+02 0.786E+01 0.292E-02 0.745E-02 -.863E-02
0.182E+03 0.137E+03 0.777E+02 -.186E+03 -.164E+03 -.970E+02 0.486E+01 0.273E+02 0.194E+02 -.268E-02 0.106E-01 -.222E-01
0.301E+02 -.172E+03 0.133E+03 -.326E+02 0.177E+03 -.138E+03 0.237E+01 -.509E+01 0.423E+01 0.992E-02 0.290E-02 -.997E-02
-.635E+02 -.113E+03 -.176E+03 0.654E+02 0.118E+03 0.180E+03 -.188E+01 -.503E+01 -.414E+01 0.278E-02 -.903E-02 0.515E-02
-.181E+03 0.101E+03 0.638E+02 0.188E+03 -.103E+03 -.652E+02 -.701E+01 0.209E+01 0.142E+01 0.343E-02 -.577E-02 -.467E-03
0.193E+03 -.698E+02 -.547E+02 -.199E+03 0.732E+02 0.569E+02 0.559E+01 -.330E+01 -.230E+01 -.409E-02 -.108E-01 0.574E-02
-.206E+02 -.737E+02 -.717E+00 0.226E+02 0.786E+02 0.213E+01 -.200E+01 -.503E+01 -.148E+01 0.143E-02 0.138E-02 -.175E-02
0.642E+02 -.355E+02 0.191E+02 -.698E+02 0.358E+02 -.187E+02 0.556E+01 -.336E+00 -.347E+00 0.618E-03 0.106E-02 -.176E-02
-.122E+02 -.125E+02 0.767E+02 0.134E+02 0.116E+02 -.818E+02 -.124E+01 0.931E+00 0.533E+01 0.128E-02 0.756E-03 -.325E-03
0.333E+02 -.634E+02 -.294E+02 -.371E+02 0.676E+02 0.291E+02 0.374E+01 -.415E+01 0.329E+00 0.258E-03 -.566E-03 0.114E-02
-.685E+02 -.388E+02 -.135E+02 0.735E+02 0.409E+02 0.121E+02 -.500E+01 -.218E+01 0.142E+01 0.924E-03 -.133E-02 0.899E-03
-.959E+01 0.860E+01 -.755E+02 0.977E+01 -.104E+02 0.808E+02 -.167E+00 0.180E+01 -.536E+01 0.730E-03 -.147E-02 0.355E-03
-.541E+02 -.255E+02 0.483E+02 0.565E+02 0.294E+02 -.515E+02 -.250E+01 -.395E+01 0.312E+01 0.384E-03 -.138E-02 -.418E-03
-.226E+02 0.654E+02 0.397E+02 0.227E+02 -.702E+02 -.425E+02 -.556E-01 0.492E+01 0.286E+01 0.290E-03 -.277E-03 -.255E-04
-.572E+02 0.269E+02 -.443E+02 0.599E+02 -.275E+02 0.491E+02 -.279E+01 0.589E+00 -.485E+01 0.108E-03 -.118E-02 -.446E-03
0.177E+02 -.575E+02 -.473E+02 -.160E+02 0.618E+02 0.508E+02 -.162E+01 -.417E+01 -.337E+01 -.115E-02 -.156E-02 0.100E-02
0.595E+02 0.304E+02 -.394E+02 -.630E+02 -.337E+02 0.423E+02 0.356E+01 0.327E+01 -.290E+01 -.203E-03 -.125E-02 0.134E-03
0.553E+02 -.328E+02 0.438E+02 -.581E+02 0.350E+02 -.480E+02 0.276E+01 -.223E+01 0.429E+01 -.145E-02 -.150E-02 0.228E-03
0.240E+02 0.353E+02 0.343E+02 -.241E+02 -.353E+02 -.343E+02 0.530E-01 -.219E-01 -.281E-01 0.128E-02 -.831E-03 0.124E-03
-----------------------------------------------------------------------------------------------
0.157E+01 -.514E+02 -.211E+01 0.103E-12 0.782E-13 -.782E-13 -.157E+01 0.515E+02 0.212E+01 0.194E-01 -.471E-02 -.398E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24380 6.24505 4.95660 -0.177909 -0.235726 -0.087872
5.85304 7.65417 4.37981 -0.000336 0.077218 0.024791
5.76148 6.12636 6.51210 0.005958 0.117245 0.001153
5.78594 4.89908 4.14704 0.121599 0.082770 0.022942
3.63002 6.07919 4.74981 0.043957 0.113058 0.051268
5.28824 8.64497 3.52426 -0.078494 0.114302 -0.120031
6.08847 7.24322 7.35112 0.002568 -0.083013 -0.026390
7.16752 4.57745 3.90938 -0.083796 0.056135 0.019868
2.55831 6.86988 5.25734 0.011194 0.003088 -0.172899
5.68881 9.63099 3.81956 0.024486 -0.155454 -0.069797
4.18957 8.69539 3.60593 0.014787 -0.092660 0.031241
5.53992 8.45170 2.46467 0.051822 -0.008705 0.156296
5.34223 8.04882 7.27668 -0.063968 0.017262 0.009109
7.06715 7.66433 7.07443 0.036480 -0.027230 0.020159
6.12087 6.88973 8.39347 0.010780 -0.027761 -0.087269
7.65157 5.35779 3.29989 -0.009340 -0.031793 0.009573
7.17987 3.62442 3.35820 0.019934 0.070051 0.054063
7.71071 4.46655 4.86270 -0.068187 -0.015663 -0.039904
2.89764 7.68421 5.91404 0.052461 0.058838 0.082486
1.86477 6.23006 5.82535 0.045440 -0.020643 -0.016286
2.01318 7.31636 4.40615 0.007984 -0.047151 0.099208
4.74062 3.89794 3.02732 0.032578 0.035831 0.038293
-----------------------------------------------------------------------------------
total drift: 0.015408 0.008741 0.006542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9630645886 eV
energy without entropy= -115.9067214933 energy(sigma->0) = -115.94428356
d Force = 0.5795081E-02[ 0.460E-02, 0.699E-02] d Energy = 0.5828389E-02-0.333E-04
d Force = 0.2972552E+01[ 0.308E+01, 0.286E+01] d Ewald = 0.2972632E+01-0.796E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005828 1 .order -0.005795 -0.006988 -0.004602
(g-gl).g = 0.277E-01 g.g = 0.311E-01 gl.gl = 0.219E-01
g(Force) = 0.311E-01 g(Stress)= 0.000E+00 ortho =-0.113E-02
gamma = 1.26457
trial = 0.23571
opt step = 0.69027 (harmonic = 0.69027) maximal distance =0.03490681
next E = -115.967469 (d E = -0.01023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2233245E-01 (-0.1478868E+01)
number of electron 56.9999968 magnetization
augmentation part 3.0756930 magnetization
free energy = -0.115940736387E+03 energy without entropy= -0.115884392999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2826292E-01 (-0.3181871E-01)
number of electron 56.9999968 magnetization
augmentation part 3.0754392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
0.9655
free energy = -0.115968999308E+03 energy without entropy= -0.115912655627E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1122363E-02 (-0.6665145E-03)
number of electron 56.9999968 magnetization
augmentation part 3.0744558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
0.9649 2.3448
free energy = -0.115967876945E+03 energy without entropy= -0.115911533227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5807744E-03 (-0.3823245E-03)
number of electron 56.9999968 magnetization
augmentation part 3.0747460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.3767 0.9209 0.9209
free energy = -0.115967296171E+03 energy without entropy= -0.115910952390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.8077660E-04 (-0.1141191E-03)
number of electron 56.9999968 magnetization
augmentation part 3.0747562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
2.4543 0.8562 0.9277 0.9277
free energy = -0.115967376947E+03 energy without entropy= -0.115911033102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2141999E-04 (-0.9694259E-05)
number of electron 56.9999968 magnetization
augmentation part 3.0745446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.4227 0.9544 0.9544 1.1368 1.1368
free energy = -0.115967355527E+03 energy without entropy= -0.115911011673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.6304253E-05 (-0.3048825E-05)
number of electron 56.9999968 magnetization
augmentation part 3.0745446 magnetization
free energy = -0.115967349223E+03 energy without entropy= -0.115911005333E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6192 2 -79.7774 3 -79.6508 4 -80.1537 5 -79.7091
6 -58.9608 7 -58.8551 8 -58.9268 9 -59.0018 10 -41.1398
11 -41.2391 12 -41.1283 13 -41.1785 14 -41.0601 15 -41.1324
16 -41.1690 17 -41.1318 18 -41.1853 19 -41.4082 20 -41.1280
21 -41.1657 22 -39.2295
E-fermi : -3.0174 XC(G=0): -2.5502 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1097 2.00000
2 -24.3479 2.00000
3 -24.2181 2.00000
4 -24.0871 2.00000
5 -16.7588 2.00000
6 -16.1242 2.00000
7 -15.9699 2.00000
8 -15.8980 2.00000
9 -12.6106 2.00000
10 -11.4311 2.00000
11 -11.2243 2.00000
12 -11.1255 2.00000
13 -10.2798 2.00000
14 -10.1978 2.00000
15 -10.1044 2.00000
16 -10.0651 2.00000
17 -9.9716 2.00000
18 -9.7151 2.00000
19 -9.7023 2.00000
20 -9.6264 2.00000
21 -7.4894 2.00000
22 -7.2027 2.00000
23 -6.9227 2.00000
24 -6.5447 2.00000
25 -6.3790 2.00000
26 -6.0753 2.00000
27 -5.9162 2.00000
28 -5.6497 2.00000
29 -3.0118 0.95314
30 -0.2646 -0.00000
31 0.7025 -0.00000
32 0.8119 -0.00000
33 0.9329 -0.00000
34 1.1252 -0.00000
35 1.1501 -0.00000
36 1.2602 -0.00000
37 1.7497 -0.00000
38 1.9189 -0.00000
39 2.0626 -0.00000
40 2.1686 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1103 2.00000
2 -24.3482 2.00000
3 -24.2185 2.00000
4 -24.0875 2.00000
5 -16.7586 2.00000
6 -16.1242 2.00000
7 -15.9703 2.00000
8 -15.8992 2.00000
9 -12.6102 2.00000
10 -11.4309 2.00000
11 -11.2244 2.00000
12 -11.1254 2.00000
13 -10.2816 2.00000
14 -10.1993 2.00000
15 -10.1057 2.00000
16 -10.0647 2.00000
17 -9.9716 2.00000
18 -9.7162 2.00000
19 -9.7040 2.00000
20 -9.6264 2.00000
21 -7.4931 2.00000
22 -7.2010 2.00000
23 -6.9224 2.00000
24 -6.5450 2.00000
25 -6.3807 2.00000
26 -6.0755 2.00000
27 -5.9167 2.00000
28 -5.6520 2.00000
29 -3.0138 0.97008
30 0.0165 -0.00000
31 0.1303 -0.00000
32 0.7266 -0.00000
33 1.1470 -0.00000
34 1.2823 -0.00000
35 1.3830 -0.00000
36 1.4282 -0.00000
37 1.6148 -0.00000
38 1.7105 -0.00000
39 1.7321 -0.00000
40 2.0303 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1103 2.00000
2 -24.3483 2.00000
3 -24.2185 2.00000
4 -24.0874 2.00000
5 -16.7588 2.00000
6 -16.1247 2.00000
7 -15.9702 2.00000
8 -15.8981 2.00000
9 -12.6111 2.00000
10 -11.4319 2.00000
11 -11.2248 2.00000
12 -11.1259 2.00000
13 -10.2771 2.00000
14 -10.1988 2.00000
15 -10.1085 2.00000
16 -10.0654 2.00000
17 -9.9722 2.00000
18 -9.7160 2.00000
19 -9.7046 2.00000
20 -9.6239 2.00000
21 -7.4882 2.00000
22 -7.2049 2.00000
23 -6.9224 2.00000
24 -6.5458 2.00000
25 -6.3802 2.00000
26 -6.0767 2.00000
27 -5.9153 2.00000
28 -5.6509 2.00000
29 -3.0210 1.03082
30 -0.1097 -0.00000
31 0.2995 -0.00000
32 0.8987 -0.00000
33 0.9638 -0.00000
34 1.1429 -0.00000
35 1.2763 -0.00000
36 1.4527 -0.00000
37 1.4910 -0.00000
38 1.6589 -0.00000
39 1.7715 -0.00000
40 2.2473 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1101 2.00000
2 -24.3483 2.00000
3 -24.2186 2.00000
4 -24.0874 2.00000
5 -16.7588 2.00000
6 -16.1243 2.00000
7 -15.9705 2.00000
8 -15.8983 2.00000
9 -12.6105 2.00000
10 -11.4315 2.00000
11 -11.2248 2.00000
12 -11.1266 2.00000
13 -10.2812 2.00000
14 -10.1978 2.00000
15 -10.1012 2.00000
16 -10.0659 2.00000
17 -9.9731 2.00000
18 -9.7184 2.00000
19 -9.7029 2.00000
20 -9.6266 2.00000
21 -7.4900 2.00000
22 -7.2027 2.00000
23 -6.9230 2.00000
24 -6.5443 2.00000
25 -6.3801 2.00000
26 -6.0760 2.00000
27 -5.9196 2.00000
28 -5.6502 2.00000
29 -3.0130 0.96328
30 -0.0296 -0.00000
31 0.1940 -0.00000
32 0.8198 -0.00000
33 1.0137 -0.00000
34 1.2159 -0.00000
35 1.2386 -0.00000
36 1.4475 -0.00000
37 1.5182 -0.00000
38 1.6471 -0.00000
39 1.9004 -0.00000
40 2.1800 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1102 2.00000
2 -24.3483 2.00000
3 -24.2185 2.00000
4 -24.0874 2.00000
5 -16.7583 2.00000
6 -16.1245 2.00000
7 -15.9703 2.00000
8 -15.8990 2.00000
9 -12.6103 2.00000
10 -11.4314 2.00000
11 -11.2245 2.00000
12 -11.1253 2.00000
13 -10.2784 2.00000
14 -10.1996 2.00000
15 -10.1091 2.00000
16 -10.0644 2.00000
17 -9.9716 2.00000
18 -9.7168 2.00000
19 -9.7058 2.00000
20 -9.6231 2.00000
21 -7.4909 2.00000
22 -7.2024 2.00000
23 -6.9213 2.00000
24 -6.5453 2.00000
25 -6.3810 2.00000
26 -6.0759 2.00000
27 -5.9149 2.00000
28 -5.6521 2.00000
29 -3.0223 1.04183
30 0.1541 -0.00000
31 0.2430 -0.00000
32 0.5694 -0.00000
33 0.7015 -0.00000
34 1.1491 -0.00000
35 1.3016 -0.00000
36 1.5812 -0.00000
37 1.7561 -0.00000
38 1.8201 -0.00000
39 1.8657 -0.00000
40 1.9883 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1101 2.00000
2 -24.3483 2.00000
3 -24.2185 2.00000
4 -24.0874 2.00000
5 -16.7586 2.00000
6 -16.1246 2.00000
7 -15.9705 2.00000
8 -15.8982 2.00000
9 -12.6106 2.00000
10 -11.4320 2.00000
11 -11.2249 2.00000
12 -11.1265 2.00000
13 -10.2778 2.00000
14 -10.1983 2.00000
15 -10.1043 2.00000
16 -10.0656 2.00000
17 -9.9730 2.00000
18 -9.7189 2.00000
19 -9.7048 2.00000
20 -9.6235 2.00000
21 -7.4881 2.00000
22 -7.2043 2.00000
23 -6.9218 2.00000
24 -6.5448 2.00000
25 -6.3803 2.00000
26 -6.0760 2.00000
27 -5.9178 2.00000
28 -5.6502 2.00000
29 -3.0209 1.02990
30 0.1369 -0.00000
31 0.2897 -0.00000
32 0.5301 -0.00000
33 0.7163 -0.00000
34 1.0393 -0.00000
35 1.3130 -0.00000
36 1.5356 -0.00000
37 1.7035 -0.00000
38 1.7903 -0.00000
39 1.9458 -0.00000
40 2.1012 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1102 2.00000
2 -24.3483 2.00000
3 -24.2184 2.00000
4 -24.0874 2.00000
5 -16.7584 2.00000
6 -16.1240 2.00000
7 -15.9707 2.00000
8 -15.8992 2.00000
9 -12.6098 2.00000
10 -11.4311 2.00000
11 -11.2246 2.00000
12 -11.1258 2.00000
13 -10.2823 2.00000
14 -10.1986 2.00000
15 -10.1019 2.00000
16 -10.0651 2.00000
17 -9.9723 2.00000
18 -9.7190 2.00000
19 -9.7043 2.00000
20 -9.6259 2.00000
21 -7.4929 2.00000
22 -7.2003 2.00000
23 -6.9217 2.00000
24 -6.5439 2.00000
25 -6.3809 2.00000
26 -6.0749 2.00000
27 -5.9189 2.00000
28 -5.6518 2.00000
29 -3.0142 0.97331
30 0.2425 -0.00000
31 0.3096 -0.00000
32 0.4123 -0.00000
33 0.7338 -0.00000
34 0.9272 -0.00000
35 1.4298 -0.00000
36 1.4956 -0.00000
37 1.7712 -0.00000
38 1.8229 -0.00000
39 1.9575 -0.00000
40 2.1648 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1099 2.00000
2 -24.3479 2.00000
3 -24.2181 2.00000
4 -24.0870 2.00000
5 -16.7580 2.00000
6 -16.1242 2.00000
7 -15.9705 2.00000
8 -15.8989 2.00000
9 -12.6097 2.00000
10 -11.4312 2.00000
11 -11.2243 2.00000
12 -11.1255 2.00000
13 -10.2788 2.00000
14 -10.1987 2.00000
15 -10.1047 2.00000
16 -10.0643 2.00000
17 -9.9719 2.00000
18 -9.7192 2.00000
19 -9.7057 2.00000
20 -9.6223 2.00000
21 -7.4903 2.00000
22 -7.2012 2.00000
23 -6.9200 2.00000
24 -6.5436 2.00000
25 -6.3802 2.00000
26 -6.0745 2.00000
27 -5.9167 2.00000
28 -5.6509 2.00000
29 -3.0218 1.03764
30 0.3874 -0.00000
31 0.4495 -0.00000
32 0.4571 -0.00000
33 0.7069 -0.00000
34 0.8189 -0.00000
35 0.9298 -0.00000
36 1.2149 -0.00000
37 1.3366 -0.00000
38 2.0911 -0.00000
39 2.1647 -0.00000
40 2.3356 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.605 27.360 -0.005 -0.002 0.002 -0.010 -0.005 0.003
27.360 38.188 -0.008 -0.003 0.002 -0.014 -0.006 0.005
-0.005 -0.008 4.345 0.001 0.001 8.105 0.001 0.001
-0.002 -0.003 0.001 4.343 0.000 0.001 8.103 0.001
0.002 0.002 0.001 0.000 4.345 0.001 0.001 8.105
-0.010 -0.014 8.105 0.001 0.001 15.131 0.002 0.002
-0.005 -0.006 0.001 8.103 0.001 0.002 15.126 0.001
0.003 0.005 0.001 0.001 8.105 0.002 0.001 15.131
total augmentation occupancy for first ion, spin component: 1
12.651 -6.709 -0.156 -0.037 -0.094 0.057 0.011 0.033
-6.709 3.739 0.141 0.041 0.051 -0.044 -0.010 -0.016
-0.156 0.141 5.896 0.079 0.273 -1.945 -0.034 -0.127
-0.037 0.041 0.079 5.602 0.343 -0.034 -1.809 -0.141
-0.094 0.051 0.273 0.343 5.832 -0.127 -0.140 -1.905
0.057 -0.044 -1.945 -0.034 -0.127 0.665 0.014 0.051
0.011 -0.010 -0.034 -1.809 -0.140 0.014 0.609 0.055
0.033 -0.016 -0.127 -0.141 -1.905 0.051 0.055 0.648
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 770.87748 598.74018 380.73411 -269.45717 162.17780 2.69350
Hartree 1456.79072 1336.96776 1186.17332 -181.34375 108.52232 -5.48070
E(xc) -233.27410 -233.33739 -233.60723 -0.16632 0.23282 0.10379
Local -2842.92603 -2555.57156 -2198.90582 439.79420 -262.69350 4.52411
n-local -116.25951 -118.12454 -119.73074 -2.89930 1.55578 0.37452
augment 21.75956 22.19135 23.05251 0.90577 -0.65988 -0.16967
Kinetic 926.39282 931.91533 945.26517 13.07466 -8.90150 -2.09553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3915241 -4.9713303 -4.7711503 -0.0919136 0.2338344 -0.0499842
in kB -7.0360003 -7.9649526 -7.6442288 -0.1472619 0.3746442 -0.0800835
external PRESSURE = -7.5483939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.378E+01 0.217E+02 0.572E+00 -.444E+01 -.197E+02 0.312E+00 0.516E+00 -.188E+01 -.801E+00 0.355E-02 -.200E-01 -.350E-02
-.166E+03 -.144E+03 0.344E+02 0.194E+03 0.147E+03 -.210E+02 -.282E+02 -.324E+01 -.135E+02 0.848E-02 -.499E-02 0.122E-02
-.442E+02 0.157E+03 -.202E+03 0.455E+02 -.190E+03 0.212E+03 -.132E+01 0.329E+02 -.101E+02 -.828E-03 -.222E-01 0.816E-03
0.405E+02 0.198E+03 0.106E+03 -.644E+02 -.215E+03 -.114E+03 0.241E+02 0.173E+02 0.832E+01 0.669E-02 -.113E-01 -.790E-02
0.180E+03 0.133E+03 0.833E+02 -.185E+03 -.159E+03 -.104E+03 0.474E+01 0.263E+02 0.204E+02 0.136E-02 -.160E-01 -.984E-02
0.291E+02 -.169E+03 0.135E+03 -.315E+02 0.174E+03 -.139E+03 0.235E+01 -.503E+01 0.434E+01 0.447E-02 0.476E-02 -.107E-01
-.644E+02 -.112E+03 -.176E+03 0.663E+02 0.117E+03 0.180E+03 -.193E+01 -.501E+01 -.421E+01 0.287E-02 -.125E-01 0.294E-02
-.180E+03 0.102E+03 0.629E+02 0.187E+03 -.104E+03 -.643E+02 -.705E+01 0.218E+01 0.139E+01 0.121E-02 -.814E-02 -.178E-02
0.194E+03 -.680E+02 -.570E+02 -.199E+03 0.711E+02 0.592E+02 0.555E+01 -.330E+01 -.245E+01 -.331E-02 -.127E-01 0.149E-02
-.205E+02 -.737E+02 -.443E-01 0.225E+02 0.787E+02 0.142E+01 -.201E+01 -.507E+01 -.146E+01 0.122E-02 0.367E-02 -.145E-02
0.642E+02 -.350E+02 0.198E+02 -.698E+02 0.353E+02 -.195E+02 0.558E+01 -.298E+00 -.310E+00 -.111E-02 0.129E-02 -.150E-02
-.132E+02 -.111E+02 0.764E+02 0.146E+02 0.101E+02 -.815E+02 -.133E+01 0.108E+01 0.527E+01 0.125E-02 0.159E-03 -.176E-02
0.330E+02 -.635E+02 -.297E+02 -.368E+02 0.676E+02 0.294E+02 0.371E+01 -.416E+01 0.300E+00 -.157E-03 -.536E-03 0.104E-02
-.687E+02 -.383E+02 -.132E+02 0.736E+02 0.404E+02 0.117E+02 -.498E+01 -.214E+01 0.148E+01 0.149E-02 -.182E-02 0.583E-03
-.100E+02 0.927E+01 -.755E+02 0.102E+02 -.112E+02 0.808E+02 -.193E+00 0.187E+01 -.537E+01 0.773E-03 -.250E-02 0.112E-02
-.543E+02 -.252E+02 0.480E+02 0.569E+02 0.290E+02 -.511E+02 -.255E+01 -.392E+01 0.311E+01 -.100E-03 -.309E-02 -.613E-04
-.222E+02 0.655E+02 0.394E+02 0.222E+02 -.703E+02 -.422E+02 -.171E-01 0.493E+01 0.284E+01 0.834E-04 0.642E-03 0.283E-03
-.567E+02 0.271E+02 -.446E+02 0.594E+02 -.278E+02 0.495E+02 -.276E+01 0.610E+00 -.487E+01 -.397E-03 -.164E-02 -.173E-02
0.179E+02 -.572E+02 -.479E+02 -.162E+02 0.616E+02 0.515E+02 -.159E+01 -.420E+01 -.345E+01 -.107E-02 -.112E-02 0.590E-03
0.586E+02 0.319E+02 -.394E+02 -.619E+02 -.352E+02 0.422E+02 0.342E+01 0.336E+01 -.286E+01 -.853E-03 -.272E-02 -.781E-04
0.560E+02 -.327E+02 0.428E+02 -.589E+02 0.349E+02 -.469E+02 0.286E+01 -.223E+01 0.423E+01 -.167E-02 -.153E-02 -.831E-03
0.241E+02 0.354E+02 0.342E+02 -.241E+02 -.354E+02 -.341E+02 0.532E-01 -.230E-01 -.267E-01 0.158E-02 -.107E-02 0.434E-03
-----------------------------------------------------------------------------------------------
0.952E+00 -.499E+02 -.230E+01 0.121E-12 -.142E-13 0.639E-13 -.972E+00 0.501E+02 0.233E+01 0.255E-01 -.113E+00 -.306E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.24255 6.25081 4.95145 -0.139914 0.123389 0.079429
5.85369 7.67672 4.39678 -0.101242 0.009945 -0.017645
5.74733 6.13051 6.51589 -0.046710 0.072743 -0.139733
5.78637 4.91415 4.14019 0.225435 -0.035063 -0.060993
3.62936 6.09886 4.73150 0.093303 0.073785 0.027697
5.29395 8.65305 3.50953 0.014341 -0.113532 -0.007737
6.08801 7.24113 7.35778 0.004981 -0.057073 -0.158267
7.16858 4.57814 3.90981 -0.131537 0.070839 0.023078
2.55444 6.86522 5.26488 -0.136828 -0.165378 -0.182660
5.69196 9.64031 3.79648 0.030790 -0.104184 -0.084503
4.19499 8.69791 3.58223 0.008204 -0.077274 0.011653
5.56291 8.43221 2.45895 0.021251 0.039242 0.174726
5.34540 8.05187 7.29066 -0.039128 -0.000931 0.023870
7.06746 7.65558 7.06993 0.007858 -0.023592 0.060137
6.12567 6.87828 8.39408 0.022950 -0.023975 -0.009712
7.66359 5.35326 3.30136 -0.030251 -0.050536 0.020265
7.17334 3.62257 3.36240 0.017675 0.086375 0.050713
7.70473 4.46374 4.86622 -0.067546 -0.010034 -0.030859
2.88397 7.67407 5.92716 0.111692 0.132916 0.146222
1.87858 6.20027 5.83274 0.093813 0.071061 -0.066858
1.99043 7.31215 4.42613 0.010728 -0.049154 0.106265
4.73640 3.90683 3.02970 0.030135 0.030432 0.034912
-----------------------------------------------------------------------------------
total drift: 0.005229 0.021614 0.004827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9673492232 eV
energy without entropy= -115.9110053332 energy(sigma->0) = -115.94856793
d Force = 0.4398343E-02[-0.779E-04, 0.887E-02] d Energy = 0.4284635E-02 0.114E-03
d Force = 0.6353324E+01[ 0.676E+01, 0.595E+01] d Ewald = 0.6354094E+01-0.770E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4971631E-03 (-0.3113011E+00)
number of electron 56.9999981 magnetization
augmentation part 3.0765280 magnetization
free energy = -0.115966858364E+03 energy without entropy= -0.115910513269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6065282E-02 (-0.6807537E-02)
number of electron 56.9999981 magnetization
augmentation part 3.0766481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9484
0.9484
free energy = -0.115972923646E+03 energy without entropy= -0.115916578886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2784535E-03 (-0.1376615E-03)
number of electron 56.9999981 magnetization
augmentation part 3.0763656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
0.9731 2.3160
free energy = -0.115972645193E+03 energy without entropy= -0.115916300395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1049637E-03 (-0.9328053E-04)
number of electron 56.9999981 magnetization
augmentation part 3.0766729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
2.3448 0.9042 0.9042
free energy = -0.115972540229E+03 energy without entropy= -0.115916195349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2266817E-04 (-0.2617778E-04)
number of electron 56.9999981 magnetization
augmentation part 3.0765931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
2.4462 0.8520 0.9559 0.9559
free energy = -0.115972562897E+03 energy without entropy= -0.115916218061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1427925E-05 (-0.2817738E-05)
number of electron 56.9999981 magnetization
augmentation part 3.0765931 magnetization
free energy = -0.115972564325E+03 energy without entropy= -0.115916219483E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6248 2 -79.7534 3 -79.6554 4 -80.1621 5 -79.7286
6 -58.9434 7 -58.8524 8 -58.9210 9 -59.0094 10 -41.1402
11 -41.2309 12 -41.1442 13 -41.1560 14 -41.0546 15 -41.1156
16 -41.1657 17 -41.1284 18 -41.1804 19 -41.3491 20 -41.1438
21 -41.2036 22 -39.2304
E-fermi : -3.0205 XC(G=0): -2.5492 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1194 2.00000
2 -24.3663 2.00000
3 -24.2313 2.00000
4 -24.0803 2.00000
5 -16.7646 2.00000
6 -16.1167 2.00000
7 -15.9651 2.00000
8 -15.9000 2.00000
9 -12.6096 2.00000
10 -11.4262 2.00000
11 -11.2303 2.00000
12 -11.1271 2.00000
13 -10.2846 2.00000
14 -10.2097 2.00000
15 -10.1011 2.00000
16 -10.0740 2.00000
17 -9.9842 2.00000
18 -9.7215 2.00000
19 -9.7110 2.00000
20 -9.6212 2.00000
21 -7.4757 2.00000
22 -7.1893 2.00000
23 -6.9168 2.00000
24 -6.5404 2.00000
25 -6.3710 2.00000
26 -6.0730 2.00000
27 -5.9138 2.00000
28 -5.6594 2.00000
29 -3.0150 0.95338
30 -0.2630 -0.00000
31 0.7055 -0.00000
32 0.8171 -0.00000
33 0.9339 -0.00000
34 1.1212 -0.00000
35 1.1514 -0.00000
36 1.2579 -0.00000
37 1.7546 -0.00000
38 1.9214 -0.00000
39 2.0693 -0.00000
40 2.1724 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1200 2.00000
2 -24.3666 2.00000
3 -24.2317 2.00000
4 -24.0807 2.00000
5 -16.7643 2.00000
6 -16.1166 2.00000
7 -15.9656 2.00000
8 -15.9010 2.00000
9 -12.6091 2.00000
10 -11.4261 2.00000
11 -11.2305 2.00000
12 -11.1272 2.00000
13 -10.2864 2.00000
14 -10.2112 2.00000
15 -10.1025 2.00000
16 -10.0735 2.00000
17 -9.9841 2.00000
18 -9.7226 2.00000
19 -9.7127 2.00000
20 -9.6212 2.00000
21 -7.4794 2.00000
22 -7.1875 2.00000
23 -6.9164 2.00000
24 -6.5408 2.00000
25 -6.3728 2.00000
26 -6.0731 2.00000
27 -5.9142 2.00000
28 -5.6617 2.00000
29 -3.0170 0.97039
30 0.0203 -0.00000
31 0.1293 -0.00000
32 0.7305 -0.00000
33 1.1487 -0.00000
34 1.2841 -0.00000
35 1.3834 -0.00000
36 1.4278 -0.00000
37 1.6100 -0.00000
38 1.7156 -0.00000
39 1.7343 -0.00000
40 2.0359 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1200 2.00000
2 -24.3667 2.00000
3 -24.2317 2.00000
4 -24.0807 2.00000
5 -16.7645 2.00000
6 -16.1171 2.00000
7 -15.9654 2.00000
8 -15.9000 2.00000
9 -12.6100 2.00000
10 -11.4271 2.00000
11 -11.2308 2.00000
12 -11.1276 2.00000
13 -10.2821 2.00000
14 -10.2106 2.00000
15 -10.1051 2.00000
16 -10.0743 2.00000
17 -9.9850 2.00000
18 -9.7222 2.00000
19 -9.7132 2.00000
20 -9.6190 2.00000
21 -7.4744 2.00000
22 -7.1915 2.00000
23 -6.9165 2.00000
24 -6.5416 2.00000
25 -6.3722 2.00000
26 -6.0744 2.00000
27 -5.9129 2.00000
28 -5.6606 2.00000
29 -3.0241 1.03053
30 -0.1096 -0.00000
31 0.3062 -0.00000
32 0.8985 -0.00000
33 0.9649 -0.00000
34 1.1424 -0.00000
35 1.2743 -0.00000
36 1.4519 -0.00000
37 1.4961 -0.00000
38 1.6621 -0.00000
39 1.7768 -0.00000
40 2.2499 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1198 2.00000
2 -24.3667 2.00000
3 -24.2319 2.00000
4 -24.0806 2.00000
5 -16.7646 2.00000
6 -16.1167 2.00000
7 -15.9657 2.00000
8 -15.9003 2.00000
9 -12.6095 2.00000
10 -11.4266 2.00000
11 -11.2309 2.00000
12 -11.1284 2.00000
13 -10.2861 2.00000
14 -10.2097 2.00000
15 -10.0979 2.00000
16 -10.0748 2.00000
17 -9.9855 2.00000
18 -9.7247 2.00000
19 -9.7116 2.00000
20 -9.6217 2.00000
21 -7.4763 2.00000
22 -7.1894 2.00000
23 -6.9172 2.00000
24 -6.5400 2.00000
25 -6.3721 2.00000
26 -6.0736 2.00000
27 -5.9172 2.00000
28 -5.6598 2.00000
29 -3.0162 0.96343
30 -0.0297 -0.00000
31 0.1949 -0.00000
32 0.8232 -0.00000
33 1.0189 -0.00000
34 1.2156 -0.00000
35 1.2408 -0.00000
36 1.4484 -0.00000
37 1.5174 -0.00000
38 1.6520 -0.00000
39 1.9004 -0.00000
40 2.1837 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1199 2.00000
2 -24.3667 2.00000
3 -24.2318 2.00000
4 -24.0807 2.00000
5 -16.7641 2.00000
6 -16.1169 2.00000
7 -15.9656 2.00000
8 -15.9009 2.00000
9 -12.6092 2.00000
10 -11.4266 2.00000
11 -11.2305 2.00000
12 -11.1271 2.00000
13 -10.2833 2.00000
14 -10.2114 2.00000
15 -10.1056 2.00000
16 -10.0732 2.00000
17 -9.9843 2.00000
18 -9.7230 2.00000
19 -9.7143 2.00000
20 -9.6183 2.00000
21 -7.4771 2.00000
22 -7.1890 2.00000
23 -6.9154 2.00000
24 -6.5412 2.00000
25 -6.3732 2.00000
26 -6.0735 2.00000
27 -5.9124 2.00000
28 -5.6619 2.00000
29 -3.0254 1.04161
30 0.1584 -0.00000
31 0.2407 -0.00000
32 0.5749 -0.00000
33 0.7046 -0.00000
34 1.1483 -0.00000
35 1.3006 -0.00000
36 1.5783 -0.00000
37 1.7569 -0.00000
38 1.8205 -0.00000
39 1.8699 -0.00000
40 1.9887 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1198 2.00000
2 -24.3667 2.00000
3 -24.2317 2.00000
4 -24.0807 2.00000
5 -16.7644 2.00000
6 -16.1170 2.00000
7 -15.9657 2.00000
8 -15.9001 2.00000
9 -12.6096 2.00000
10 -11.4271 2.00000
11 -11.2309 2.00000
12 -11.1283 2.00000
13 -10.2828 2.00000
14 -10.2102 2.00000
15 -10.1007 2.00000
16 -10.0744 2.00000
17 -9.9856 2.00000
18 -9.7250 2.00000
19 -9.7133 2.00000
20 -9.6189 2.00000
21 -7.4743 2.00000
22 -7.1909 2.00000
23 -6.9160 2.00000
24 -6.5404 2.00000
25 -6.3724 2.00000
26 -6.0736 2.00000
27 -5.9154 2.00000
28 -5.6598 2.00000
29 -3.0240 1.02967
30 0.1352 -0.00000
31 0.2887 -0.00000
32 0.5364 -0.00000
33 0.7236 -0.00000
34 1.0398 -0.00000
35 1.3124 -0.00000
36 1.5363 -0.00000
37 1.7036 -0.00000
38 1.7935 -0.00000
39 1.9453 -0.00000
40 2.0994 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1199 2.00000
2 -24.3667 2.00000
3 -24.2317 2.00000
4 -24.0807 2.00000
5 -16.7641 2.00000
6 -16.1164 2.00000
7 -15.9659 2.00000
8 -15.9010 2.00000
9 -12.6087 2.00000
10 -11.4262 2.00000
11 -11.2306 2.00000
12 -11.1277 2.00000
13 -10.2871 2.00000
14 -10.2105 2.00000
15 -10.0986 2.00000
16 -10.0739 2.00000
17 -9.9848 2.00000
18 -9.7252 2.00000
19 -9.7129 2.00000
20 -9.6210 2.00000
21 -7.4792 2.00000
22 -7.1869 2.00000
23 -6.9158 2.00000
24 -6.5396 2.00000
25 -6.3730 2.00000
26 -6.0725 2.00000
27 -5.9165 2.00000
28 -5.6614 2.00000
29 -3.0174 0.97354
30 0.2424 -0.00000
31 0.3102 -0.00000
32 0.4160 -0.00000
33 0.7294 -0.00000
34 0.9339 -0.00000
35 1.4305 -0.00000
36 1.4966 -0.00000
37 1.7790 -0.00000
38 1.8311 -0.00000
39 1.9573 -0.00000
40 2.1658 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1196 2.00000
2 -24.3663 2.00000
3 -24.2314 2.00000
4 -24.0803 2.00000
5 -16.7637 2.00000
6 -16.1166 2.00000
7 -15.9657 2.00000
8 -15.9008 2.00000
9 -12.6086 2.00000
10 -11.4264 2.00000
11 -11.2303 2.00000
12 -11.1274 2.00000
13 -10.2838 2.00000
14 -10.2106 2.00000
15 -10.1012 2.00000
16 -10.0730 2.00000
17 -9.9845 2.00000
18 -9.7252 2.00000
19 -9.7142 2.00000
20 -9.6177 2.00000
21 -7.4765 2.00000
22 -7.1878 2.00000
23 -6.9142 2.00000
24 -6.5393 2.00000
25 -6.3724 2.00000
26 -6.0721 2.00000
27 -5.9142 2.00000
28 -5.6605 2.00000
29 -3.0249 1.03745
30 0.3889 -0.00000
31 0.4489 -0.00000
32 0.4575 -0.00000
33 0.7116 -0.00000
34 0.8212 -0.00000
35 0.9279 -0.00000
36 1.2213 -0.00000
37 1.3367 -0.00000
38 2.0981 -0.00000
39 2.1657 -0.00000
40 2.3366 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.606 27.361 -0.006 -0.003 0.002 -0.011 -0.005 0.003
27.361 38.189 -0.008 -0.004 0.002 -0.015 -0.007 0.004
-0.006 -0.008 4.344 0.001 0.001 8.105 0.001 0.001
-0.003 -0.004 0.001 4.343 0.001 0.001 8.103 0.001
0.002 0.002 0.001 0.001 4.345 0.001 0.001 8.105
-0.011 -0.015 8.105 0.001 0.001 15.131 0.002 0.002
-0.005 -0.007 0.001 8.103 0.001 0.002 15.127 0.002
0.003 0.004 0.001 0.001 8.105 0.002 0.002 15.131
total augmentation occupancy for first ion, spin component: 1
12.644 -6.705 -0.156 -0.011 -0.149 0.056 0.001 0.055
-6.705 3.736 0.142 0.026 0.085 -0.044 -0.004 -0.029
-0.156 0.142 5.855 0.084 0.262 -1.930 -0.036 -0.122
-0.011 0.026 0.084 5.599 0.364 -0.037 -1.808 -0.149
-0.149 0.085 0.262 0.364 5.868 -0.122 -0.149 -1.919
0.056 -0.044 -1.930 -0.037 -0.122 0.659 0.015 0.049
0.001 -0.004 -0.036 -1.808 -0.149 0.015 0.609 0.058
0.055 -0.029 -0.122 -0.149 -1.919 0.049 0.058 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 773.36691 591.33066 386.21665 -267.55519 160.74585 3.42689
Hartree 1457.20382 1333.16106 1189.98303 -179.91210 107.43353 -5.04317
E(xc) -233.29645 -233.36630 -233.62470 -0.16412 0.23395 0.10246
Local -2845.49038 -2544.95387 -2207.84817 436.52537 -260.24964 3.35636
n-local -116.24967 -118.33368 -119.76277 -2.87409 1.53384 0.41714
augment 21.75937 22.23872 23.03785 0.89582 -0.65532 -0.17488
Kinetic 926.32465 932.52736 945.07425 12.98870 -8.89349 -2.11219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1342166 -5.1485097 -4.6763198 -0.0956208 0.1487035 -0.0273798
in kB -6.6237481 -8.2488254 -7.4922935 -0.1532016 0.2382495 -0.0438673
external PRESSURE = -7.4549557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.317E+01 0.222E+02 0.114E+01 -.387E+01 -.201E+02 -.173E+00 0.699E+00 -.197E+01 -.934E+00 -.194E-02 -.101E-01 0.885E-03
-.165E+03 -.145E+03 0.319E+02 0.193E+03 0.149E+03 -.179E+02 -.280E+02 -.360E+01 -.140E+02 -.421E-02 0.220E-01 0.135E-01
-.426E+02 0.157E+03 -.201E+03 0.437E+02 -.190E+03 0.211E+03 -.105E+01 0.329E+02 -.100E+02 -.190E-01 -.693E-02 0.209E-03
0.407E+02 0.196E+03 0.106E+03 -.649E+02 -.213E+03 -.115E+03 0.242E+02 0.169E+02 0.841E+01 0.147E-01 -.234E-02 -.109E-01
0.180E+03 0.131E+03 0.856E+02 -.185E+03 -.157E+03 -.106E+03 0.463E+01 0.258E+02 0.208E+02 0.284E-02 0.103E-01 -.154E-01
0.288E+02 -.168E+03 0.136E+03 -.312E+02 0.173E+03 -.140E+03 0.233E+01 -.498E+01 0.442E+01 0.486E-02 -.466E-03 -.834E-02
-.649E+02 -.112E+03 -.177E+03 0.669E+02 0.117E+03 0.181E+03 -.198E+01 -.501E+01 -.420E+01 0.332E-03 -.998E-02 0.647E-03
-.181E+03 0.102E+03 0.627E+02 0.188E+03 -.104E+03 -.640E+02 -.704E+01 0.219E+01 0.138E+01 -.417E-02 -.209E-02 0.170E-02
0.194E+03 -.669E+02 -.577E+02 -.200E+03 0.701E+02 0.601E+02 0.568E+01 -.318E+01 -.240E+01 -.692E-02 -.137E-01 0.113E-02
-.205E+02 -.738E+02 0.326E+00 0.225E+02 0.788E+02 0.104E+01 -.201E+01 -.509E+01 -.144E+01 0.501E-03 0.315E-03 -.154E-02
0.643E+02 -.349E+02 0.201E+02 -.698E+02 0.351E+02 -.198E+02 0.558E+01 -.285E+00 -.297E+00 0.114E-03 -.263E-04 -.123E-02
-.138E+02 -.106E+02 0.764E+02 0.152E+02 0.947E+01 -.816E+02 -.138E+01 0.114E+01 0.529E+01 0.169E-03 0.417E-03 0.620E-03
0.329E+02 -.634E+02 -.299E+02 -.366E+02 0.676E+02 0.297E+02 0.369E+01 -.416E+01 0.269E+00 -.884E-03 -.671E-03 0.290E-03
-.688E+02 -.381E+02 -.131E+02 0.738E+02 0.402E+02 0.117E+02 -.499E+01 -.213E+01 0.149E+01 0.107E-02 -.143E-02 0.272E-03
-.102E+02 0.951E+01 -.754E+02 0.104E+02 -.114E+02 0.807E+02 -.206E+00 0.189E+01 -.535E+01 0.209E-03 -.200E-02 0.510E-03
-.546E+02 -.250E+02 0.479E+02 0.572E+02 0.289E+02 -.510E+02 -.258E+01 -.390E+01 0.311E+01 -.462E-03 -.146E-02 0.436E-03
-.221E+02 0.657E+02 0.393E+02 0.221E+02 -.705E+02 -.421E+02 -.134E-01 0.494E+01 0.283E+01 -.508E-03 0.981E-03 0.637E-03
-.566E+02 0.273E+02 -.448E+02 0.593E+02 -.280E+02 0.496E+02 -.275E+01 0.626E+00 -.488E+01 -.752E-03 -.421E-03 -.612E-03
0.181E+02 -.568E+02 -.480E+02 -.165E+02 0.609E+02 0.514E+02 -.156E+01 -.412E+01 -.341E+01 -.960E-03 -.131E-02 0.102E-02
0.582E+02 0.325E+02 -.397E+02 -.616E+02 -.359E+02 0.425E+02 0.338E+01 0.342E+01 -.289E+01 -.231E-03 -.159E-02 -.378E-03
0.564E+02 -.329E+02 0.424E+02 -.594E+02 0.351E+02 -.466E+02 0.293E+01 -.228E+01 0.423E+01 -.130E-02 -.205E-02 -.445E-04
0.241E+02 0.355E+02 0.341E+02 -.242E+02 -.354E+02 -.340E+02 0.530E-01 -.232E-01 -.259E-01 0.101E-03 -.163E-03 0.532E-03
-----------------------------------------------------------------------------------------------
0.322E+00 -.491E+02 -.231E+01 -.355E-13 0.213E-13 -.711E-13 -.296E+00 0.491E+02 0.233E+01 -.164E-01 -.227E-01 -.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23980 6.25526 4.95047 -0.004983 0.169707 0.032789
5.85237 7.68667 4.40387 -0.118839 -0.049926 -0.018021
5.74045 6.13346 6.51533 -0.053297 0.032684 -0.150770
5.79012 4.92014 4.13626 0.071253 0.047968 -0.016226
3.63055 6.10857 4.72399 0.018731 0.025500 -0.007934
5.29666 8.65476 3.50301 0.012210 -0.148859 0.094666
6.08790 7.23933 7.35818 -0.023762 -0.018598 -0.101905
7.16697 4.57956 3.91036 -0.036595 0.041947 0.015812
2.55060 6.86059 5.26527 0.011264 -0.017229 0.034105
5.69381 9.64272 3.78513 0.030222 -0.072322 -0.082117
4.19747 8.69779 3.57212 0.007153 -0.065374 -0.003571
5.57322 8.42437 2.45922 0.025612 0.029646 0.097713
5.34615 8.05318 7.29711 -0.006655 -0.027204 0.023391
7.06772 7.65141 7.06892 0.009224 -0.017532 0.055759
6.12811 6.87293 8.39419 0.021926 -0.012695 -0.036092
7.66833 5.35050 3.30232 -0.023364 -0.038153 0.013308
7.17079 3.62313 3.36502 0.018524 0.074623 0.037439
7.70107 4.46236 4.86727 -0.055461 -0.004490 -0.016937
2.87980 7.67177 5.93516 0.048188 0.000349 0.031483
1.88605 6.18846 5.83489 0.056775 0.041042 -0.053812
1.98072 7.30955 4.43648 -0.038373 -0.021077 0.016394
4.73505 3.91117 3.03129 0.030245 0.029993 0.034524
-----------------------------------------------------------------------------------
total drift: 0.009948 0.009550 0.001511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9725643249 eV
energy without entropy= -115.9162194832 energy(sigma->0) = -115.95378271
d Force = 0.5237148E-02[ 0.318E-02, 0.729E-02] d Energy = 0.5215102E-02 0.220E-04
d Force =-0.5623838E+00[-0.481E+00,-0.644E+00] d Ewald =-0.5624472E+00 0.633E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005215 1 .order -0.005237 -0.007293 -0.003182
(g-gl).g = 0.188E-01 g.g = 0.224E-01 gl.gl = 0.311E-01
g(Force) = 0.224E-01 g(Stress)= 0.000E+00 ortho =-0.171E-03
gamma = 0.60416
trial = 0.32662
opt step = 0.57942 (harmonic = 0.57942) maximal distance =0.01836126
next E = -115.973818 (d E = -0.00647)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2164069E-02 (-0.1866718E+00)
number of electron 56.9999978 magnetization
augmentation part 3.0778409 magnetization
free energy = -0.115970398828E+03 energy without entropy= -0.115914052991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3632072E-02 (-0.4100012E-02)
number of electron 56.9999978 magnetization
augmentation part 3.0778596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
0.9592
free energy = -0.115974030900E+03 energy without entropy= -0.115917685327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1458773E-03 (-0.8260451E-04)
number of electron 56.9999978 magnetization
augmentation part 3.0776960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
0.9740 2.3226
free energy = -0.115973885022E+03 energy without entropy= -0.115917539413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.5647710E-04 (-0.5453017E-04)
number of electron 56.9999978 magnetization
augmentation part 3.0779672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
2.3538 0.9009 0.9009
free energy = -0.115973828545E+03 energy without entropy= -0.115917482883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1313929E-04 (-0.1528133E-04)
number of electron 56.9999978 magnetization
augmentation part 3.0778964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
2.4536 0.8537 0.9548 0.9548
free energy = -0.115973841685E+03 energy without entropy= -0.115917496060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.9629812E-06 (-0.1670164E-05)
number of electron 56.9999978 magnetization
augmentation part 3.0778964 magnetization
free energy = -0.115973842648E+03 energy without entropy= -0.115917497017E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6296 2 -79.7359 3 -79.6600 4 -80.1683 5 -79.7447
6 -58.9329 7 -58.8509 8 -58.9154 9 -59.0175 10 -41.1409
11 -41.2250 12 -41.1578 13 -41.1395 14 -41.0517 15 -41.1038
16 -41.1603 17 -41.1229 18 -41.1742 19 -41.3058 20 -41.1589
21 -41.2353 22 -39.2303
E-fermi : -3.0221 XC(G=0): -2.5488 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1278 2.00000
2 -24.3826 2.00000
3 -24.2418 2.00000
4 -24.0731 2.00000
5 -16.7694 2.00000
6 -16.1116 2.00000
7 -15.9630 2.00000
8 -15.9005 2.00000
9 -12.6095 2.00000
10 -11.4235 2.00000
11 -11.2356 2.00000
12 -11.1279 2.00000
13 -10.2884 2.00000
14 -10.2197 2.00000
15 -10.0995 2.00000
16 -10.0804 2.00000
17 -9.9946 2.00000
18 -9.7271 2.00000
19 -9.7175 2.00000
20 -9.6166 2.00000
21 -7.4644 2.00000
22 -7.1797 2.00000
23 -6.9134 2.00000
24 -6.5381 2.00000
25 -6.3652 2.00000
26 -6.0723 2.00000
27 -5.9129 2.00000
28 -5.6671 2.00000
29 -3.0166 0.95357
30 -0.2625 -0.00000
31 0.7073 -0.00000
32 0.8202 -0.00000
33 0.9329 -0.00000
34 1.1167 -0.00000
35 1.1523 -0.00000
36 1.2579 -0.00000
37 1.7580 -0.00000
38 1.9228 -0.00000
39 2.0745 -0.00000
40 2.1738 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1284 2.00000
2 -24.3830 2.00000
3 -24.2421 2.00000
4 -24.0735 2.00000
5 -16.7692 2.00000
6 -16.1115 2.00000
7 -15.9636 2.00000
8 -15.9014 2.00000
9 -12.6090 2.00000
10 -11.4234 2.00000
11 -11.2357 2.00000
12 -11.1280 2.00000
13 -10.2902 2.00000
14 -10.2212 2.00000
15 -10.1009 2.00000
16 -10.0798 2.00000
17 -9.9945 2.00000
18 -9.7282 2.00000
19 -9.7191 2.00000
20 -9.6167 2.00000
21 -7.4681 2.00000
22 -7.1779 2.00000
23 -6.9130 2.00000
24 -6.5385 2.00000
25 -6.3670 2.00000
26 -6.0725 2.00000
27 -5.9132 2.00000
28 -5.6695 2.00000
29 -3.0186 0.97064
30 0.0227 -0.00000
31 0.1275 -0.00000
32 0.7327 -0.00000
33 1.1483 -0.00000
34 1.2846 -0.00000
35 1.3834 -0.00000
36 1.4276 -0.00000
37 1.6073 -0.00000
38 1.7187 -0.00000
39 1.7354 -0.00000
40 2.0394 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1284 2.00000
2 -24.3831 2.00000
3 -24.2421 2.00000
4 -24.0734 2.00000
5 -16.7694 2.00000
6 -16.1121 2.00000
7 -15.9633 2.00000
8 -15.9005 2.00000
9 -12.6099 2.00000
10 -11.4244 2.00000
11 -11.2360 2.00000
12 -11.1283 2.00000
13 -10.2860 2.00000
14 -10.2205 2.00000
15 -10.1032 2.00000
16 -10.0807 2.00000
17 -9.9955 2.00000
18 -9.7277 2.00000
19 -9.7195 2.00000
20 -9.6147 2.00000
21 -7.4631 2.00000
22 -7.1819 2.00000
23 -6.9132 2.00000
24 -6.5393 2.00000
25 -6.3663 2.00000
26 -6.0738 2.00000
27 -5.9120 2.00000
28 -5.6684 2.00000
29 -3.0257 1.03029
30 -0.1105 -0.00000
31 0.3110 -0.00000
32 0.8971 -0.00000
33 0.9641 -0.00000
34 1.1418 -0.00000
35 1.2724 -0.00000
36 1.4513 -0.00000
37 1.5003 -0.00000
38 1.6648 -0.00000
39 1.7802 -0.00000
40 2.2505 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1282 2.00000
2 -24.3831 2.00000
3 -24.2423 2.00000
4 -24.0734 2.00000
5 -16.7694 2.00000
6 -16.1116 2.00000
7 -15.9636 2.00000
8 -15.9008 2.00000
9 -12.6094 2.00000
10 -11.4239 2.00000
11 -11.2361 2.00000
12 -11.1292 2.00000
13 -10.2898 2.00000
14 -10.2197 2.00000
15 -10.0963 2.00000
16 -10.0810 2.00000
17 -9.9959 2.00000
18 -9.7301 2.00000
19 -9.7180 2.00000
20 -9.6173 2.00000
21 -7.4650 2.00000
22 -7.1798 2.00000
23 -6.9138 2.00000
24 -6.5376 2.00000
25 -6.3663 2.00000
26 -6.0730 2.00000
27 -5.9163 2.00000
28 -5.6675 2.00000
29 -3.0178 0.96357
30 -0.0303 -0.00000
31 0.1946 -0.00000
32 0.8248 -0.00000
33 1.0220 -0.00000
34 1.2153 -0.00000
35 1.2423 -0.00000
36 1.4483 -0.00000
37 1.5162 -0.00000
38 1.6551 -0.00000
39 1.9006 -0.00000
40 2.1866 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1284 2.00000
2 -24.3831 2.00000
3 -24.2422 2.00000
4 -24.0734 2.00000
5 -16.7689 2.00000
6 -16.1119 2.00000
7 -15.9636 2.00000
8 -15.9013 2.00000
9 -12.6091 2.00000
10 -11.4239 2.00000
11 -11.2357 2.00000
12 -11.1279 2.00000
13 -10.2872 2.00000
14 -10.2214 2.00000
15 -10.1038 2.00000
16 -10.0796 2.00000
17 -9.9948 2.00000
18 -9.7284 2.00000
19 -9.7206 2.00000
20 -9.6140 2.00000
21 -7.4658 2.00000
22 -7.1794 2.00000
23 -6.9120 2.00000
24 -6.5389 2.00000
25 -6.3674 2.00000
26 -6.0729 2.00000
27 -5.9114 2.00000
28 -5.6697 2.00000
29 -3.0270 1.04143
30 0.1604 -0.00000
31 0.2384 -0.00000
32 0.5784 -0.00000
33 0.7068 -0.00000
34 1.1466 -0.00000
35 1.2995 -0.00000
36 1.5757 -0.00000
37 1.7545 -0.00000
38 1.8217 -0.00000
39 1.8733 -0.00000
40 1.9872 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1283 2.00000
2 -24.3831 2.00000
3 -24.2421 2.00000
4 -24.0735 2.00000
5 -16.7693 2.00000
6 -16.1119 2.00000
7 -15.9636 2.00000
8 -15.9006 2.00000
9 -12.6095 2.00000
10 -11.4244 2.00000
11 -11.2361 2.00000
12 -11.1291 2.00000
13 -10.2868 2.00000
14 -10.2201 2.00000
15 -10.0990 2.00000
16 -10.0807 2.00000
17 -9.9962 2.00000
18 -9.7304 2.00000
19 -9.7196 2.00000
20 -9.6147 2.00000
21 -7.4630 2.00000
22 -7.1814 2.00000
23 -6.9127 2.00000
24 -6.5380 2.00000
25 -6.3666 2.00000
26 -6.0730 2.00000
27 -5.9145 2.00000
28 -5.6675 2.00000
29 -3.0256 1.02948
30 0.1334 -0.00000
31 0.2867 -0.00000
32 0.5398 -0.00000
33 0.7295 -0.00000
34 1.0396 -0.00000
35 1.3119 -0.00000
36 1.5351 -0.00000
37 1.7042 -0.00000
38 1.7948 -0.00000
39 1.9442 -0.00000
40 2.0995 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1283 2.00000
2 -24.3831 2.00000
3 -24.2421 2.00000
4 -24.0734 2.00000
5 -16.7690 2.00000
6 -16.1113 2.00000
7 -15.9639 2.00000
8 -15.9015 2.00000
9 -12.6086 2.00000
10 -11.4234 2.00000
11 -11.2358 2.00000
12 -11.1286 2.00000
13 -10.2909 2.00000
14 -10.2206 2.00000
15 -10.0971 2.00000
16 -10.0801 2.00000
17 -9.9951 2.00000
18 -9.7307 2.00000
19 -9.7193 2.00000
20 -9.6167 2.00000
21 -7.4679 2.00000
22 -7.1774 2.00000
23 -6.9124 2.00000
24 -6.5372 2.00000
25 -6.3673 2.00000
26 -6.0719 2.00000
27 -5.9155 2.00000
28 -5.6692 2.00000
29 -3.0190 0.97374
30 0.2424 -0.00000
31 0.3095 -0.00000
32 0.4179 -0.00000
33 0.7245 -0.00000
34 0.9381 -0.00000
35 1.4311 -0.00000
36 1.4980 -0.00000
37 1.7850 -0.00000
38 1.8363 -0.00000
39 1.9580 -0.00000
40 2.1655 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1280 2.00000
2 -24.3827 2.00000
3 -24.2418 2.00000
4 -24.0730 2.00000
5 -16.7686 2.00000
6 -16.1115 2.00000
7 -15.9638 2.00000
8 -15.9012 2.00000
9 -12.6084 2.00000
10 -11.4236 2.00000
11 -11.2355 2.00000
12 -11.1282 2.00000
13 -10.2877 2.00000
14 -10.2206 2.00000
15 -10.0995 2.00000
16 -10.0792 2.00000
17 -9.9950 2.00000
18 -9.7305 2.00000
19 -9.7204 2.00000
20 -9.6136 2.00000
21 -7.4652 2.00000
22 -7.1782 2.00000
23 -6.9109 2.00000
24 -6.5370 2.00000
25 -6.3666 2.00000
26 -6.0714 2.00000
27 -5.9133 2.00000
28 -5.6683 2.00000
29 -3.0265 1.03728
30 0.3893 -0.00000
31 0.4481 -0.00000
32 0.4566 -0.00000
33 0.7128 -0.00000
34 0.8233 -0.00000
35 0.9260 -0.00000
36 1.2258 -0.00000
37 1.3379 -0.00000
38 2.1032 -0.00000
39 2.1651 -0.00000
40 2.3378 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.606 27.361 -0.006 -0.003 0.001 -0.012 -0.005 0.003
27.361 38.189 -0.009 -0.004 0.002 -0.016 -0.007 0.004
-0.006 -0.009 4.344 0.001 0.001 8.105 0.001 0.001
-0.003 -0.004 0.001 4.343 0.001 0.001 8.103 0.001
0.001 0.002 0.001 0.001 4.345 0.001 0.001 8.106
-0.012 -0.016 8.105 0.001 0.001 15.130 0.002 0.002
-0.005 -0.007 0.001 8.103 0.001 0.002 15.127 0.002
0.003 0.004 0.001 0.001 8.106 0.002 0.002 15.132
total augmentation occupancy for first ion, spin component: 1
12.637 -6.701 -0.154 0.009 -0.191 0.055 -0.007 0.071
-6.701 3.733 0.142 0.014 0.111 -0.044 0.000 -0.039
-0.154 0.142 5.823 0.088 0.254 -1.917 -0.038 -0.119
0.009 0.014 0.088 5.595 0.380 -0.039 -1.807 -0.156
-0.191 0.111 0.254 0.380 5.895 -0.119 -0.155 -1.929
0.055 -0.044 -1.917 -0.039 -0.119 0.654 0.016 0.048
-0.007 0.000 -0.038 -1.807 -0.155 0.016 0.609 0.061
0.071 -0.039 -0.119 -0.156 -1.929 0.048 0.061 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 775.21779 585.58882 390.43039 -266.05198 159.63002 3.99256
Hartree 1457.47470 1330.19556 1192.92372 -178.78292 106.57299 -4.70934
E(xc) -233.31070 -233.38557 -233.63513 -0.16236 0.23477 0.10143
Local -2847.35029 -2536.70396 -2214.73760 433.94298 -258.32905 2.46022
n-local -116.23096 -118.48607 -119.78212 -2.85387 1.52029 0.44492
augment 21.75897 22.27546 23.02654 0.88785 -0.65180 -0.17880
Kinetic 926.26653 932.99472 944.91990 12.92317 -8.88299 -2.12516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9264291 -5.2735000 -4.6067775 -0.0971369 0.0942274 -0.0141661
in kB -6.2908358 -8.4490821 -7.3808745 -0.1556305 0.1509689 -0.0226965
external PRESSURE = -7.3735975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.270E+01 0.226E+02 0.157E+01 -.344E+01 -.203E+02 -.543E+00 0.839E+00 -.203E+01 -.103E+01 -.234E-02 -.727E-02 0.123E-02
-.165E+03 -.146E+03 0.300E+02 0.193E+03 0.150E+03 -.156E+02 -.278E+02 -.387E+01 -.144E+02 -.393E-02 0.162E-01 0.109E-01
-.414E+02 0.158E+03 -.201E+03 0.422E+02 -.190E+03 0.211E+03 -.852E+00 0.329E+02 -.100E+02 -.155E-01 -.492E-02 0.242E-03
0.409E+02 0.195E+03 0.107E+03 -.653E+02 -.211E+03 -.115E+03 0.243E+02 0.167E+02 0.848E+01 0.105E-01 -.105E-02 -.745E-02
0.180E+03 0.129E+03 0.874E+02 -.184E+03 -.155E+03 -.108E+03 0.455E+01 0.254E+02 0.211E+02 0.116E-02 0.797E-02 -.109E-01
0.286E+02 -.168E+03 0.137E+03 -.309E+02 0.172E+03 -.141E+03 0.231E+01 -.494E+01 0.449E+01 0.321E-02 -.104E-02 -.602E-02
-.653E+02 -.112E+03 -.177E+03 0.673E+02 0.117E+03 0.181E+03 -.202E+01 -.501E+01 -.419E+01 -.347E-04 -.757E-02 0.625E-03
-.181E+03 0.103E+03 0.625E+02 0.188E+03 -.105E+03 -.638E+02 -.703E+01 0.220E+01 0.136E+01 -.312E-02 -.101E-02 0.180E-02
0.194E+03 -.660E+02 -.582E+02 -.200E+03 0.692E+02 0.607E+02 0.579E+01 -.309E+01 -.236E+01 -.571E-02 -.105E-01 0.135E-02
-.205E+02 -.739E+02 0.613E+00 0.225E+02 0.789E+02 0.736E+00 -.202E+01 -.511E+01 -.143E+01 0.264E-03 0.677E-04 -.111E-02
0.643E+02 -.348E+02 0.204E+02 -.699E+02 0.350E+02 -.201E+02 0.558E+01 -.274E+00 -.287E+00 -.904E-04 -.182E-03 -.852E-03
-.142E+02 -.102E+02 0.765E+02 0.156E+02 0.901E+01 -.817E+02 -.142E+01 0.119E+01 0.530E+01 0.588E-05 0.213E-03 0.490E-03
0.327E+02 -.634E+02 -.301E+02 -.364E+02 0.675E+02 0.299E+02 0.368E+01 -.415E+01 0.245E+00 -.826E-03 -.599E-03 0.237E-03
-.689E+02 -.379E+02 -.131E+02 0.739E+02 0.400E+02 0.117E+02 -.499E+01 -.212E+01 0.150E+01 0.850E-03 -.114E-02 0.233E-03
-.104E+02 0.970E+01 -.753E+02 0.106E+02 -.116E+02 0.806E+02 -.215E+00 0.189E+01 -.534E+01 0.714E-04 -.151E-02 0.333E-03
-.548E+02 -.249E+02 0.478E+02 0.574E+02 0.288E+02 -.509E+02 -.261E+01 -.388E+01 0.311E+01 -.308E-03 -.979E-03 0.450E-03
-.221E+02 0.658E+02 0.392E+02 0.221E+02 -.707E+02 -.420E+02 -.107E-01 0.494E+01 0.282E+01 -.406E-03 0.878E-03 0.584E-03
-.565E+02 0.275E+02 -.449E+02 0.592E+02 -.281E+02 0.498E+02 -.275E+01 0.639E+00 -.488E+01 -.527E-03 -.153E-03 -.337E-03
0.182E+02 -.565E+02 -.481E+02 -.167E+02 0.604E+02 0.514E+02 -.153E+01 -.406E+01 -.338E+01 -.840E-03 -.109E-02 0.864E-03
0.580E+02 0.331E+02 -.399E+02 -.613E+02 -.365E+02 0.427E+02 0.335E+01 0.346E+01 -.291E+01 -.162E-03 -.119E-02 -.188E-03
0.567E+02 -.330E+02 0.421E+02 -.598E+02 0.353E+02 -.464E+02 0.298E+01 -.232E+01 0.423E+01 -.102E-02 -.160E-02 0.924E-04
0.242E+02 0.355E+02 0.340E+02 -.242E+02 -.355E+02 -.340E+02 0.527E-01 -.233E-01 -.253E-01 -.188E-03 -.157E-04 0.457E-03
-----------------------------------------------------------------------------------------------
-.191E+00 -.484E+02 -.233E+01 0.000E+00 -.853E-13 0.000E+00 0.216E+00 0.484E+02 0.234E+01 -.189E-01 -.165E-01 -.693E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23767 6.25869 4.94970 0.098529 0.206594 -0.001280
5.85135 7.69437 4.40935 -0.134327 -0.094080 -0.022042
5.73512 6.13574 6.51490 -0.058172 0.001595 -0.159183
5.79301 4.92477 4.13321 -0.052299 0.111769 0.018452
3.63146 6.11608 4.71818 -0.044987 -0.005887 -0.034858
5.29876 8.65609 3.49797 0.011044 -0.177649 0.176209
6.08780 7.23793 7.35848 -0.045258 0.012049 -0.059097
7.16573 4.58066 3.91079 0.039746 0.018842 0.009410
2.54763 6.85700 5.26558 0.127533 0.090315 0.198721
5.69524 9.64458 3.77634 0.030073 -0.049114 -0.081223
4.19939 8.69769 3.56429 0.007829 -0.056918 -0.015845
5.58121 8.41830 2.45943 0.028971 0.021968 0.042209
5.34674 8.05419 7.30210 0.018988 -0.047913 0.022546
7.06792 7.64819 7.06814 0.010382 -0.013033 0.052033
6.13000 6.86879 8.39427 0.021397 -0.004434 -0.056618
7.67200 5.34836 3.30306 -0.018513 -0.029758 0.008505
7.16881 3.62356 3.36706 0.019068 0.065899 0.027263
7.69824 4.46130 4.86807 -0.046549 -0.000236 -0.006609
2.87657 7.66998 5.94135 0.001601 -0.098574 -0.055009
1.89183 6.17932 5.83656 0.031001 0.019052 -0.045753
1.97321 7.30754 4.44449 -0.076567 -0.000113 -0.051961
4.73400 3.91453 3.03251 0.030509 0.029624 0.034132
-----------------------------------------------------------------------------------
total drift: 0.006641 0.004313 0.003052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9738426475 eV
energy without entropy= -115.9174970173 energy(sigma->0) = -115.95506077
d Force = 0.1258975E-02[ 0.554E-04, 0.246E-02] d Energy = 0.1278323E-02-0.193E-04
d Force =-0.3227567E+00[-0.274E+00,-0.372E+00] d Ewald =-0.3227818E+00 0.252E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7825574E-03 (-0.2063026E+00)
number of electron 56.9999959 magnetization
augmentation part 3.0795933 magnetization
free energy = -0.115974624242E+03 energy without entropy= -0.115918276864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4267478E-02 (-0.4786587E-02)
number of electron 56.9999960 magnetization
augmentation part 3.0802628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
0.9361
free energy = -0.115978891720E+03 energy without entropy= -0.115922544623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1662046E-03 (-0.9665703E-04)
number of electron 56.9999960 magnetization
augmentation part 3.0799807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
0.9688 2.3470
free energy = -0.115978725516E+03 energy without entropy= -0.115922378457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1364641E-04 (-0.1046894E-03)
number of electron 56.9999960 magnetization
augmentation part 3.0800540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.2950 0.9284 0.5706
free energy = -0.115978711869E+03 energy without entropy= -0.115922364835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7653596E-05 (-0.2011381E-04)
number of electron 56.9999960 magnetization
augmentation part 3.0800035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
2.4988 0.8615 0.9657 0.9657
free energy = -0.115978704216E+03 energy without entropy= -0.115922357197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.6106065E-05 (-0.1014615E-04)
number of electron 56.9999960 magnetization
augmentation part 3.0799082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
2.4181 0.9198 0.9198 0.9703 0.9703
free energy = -0.115978698110E+03 energy without entropy= -0.115922351099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1185676E-05 (-0.1049951E-05)
number of electron 56.9999960 magnetization
augmentation part 3.0799082 magnetization
free energy = -0.115978699295E+03 energy without entropy= -0.115922352277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6208 2 -79.7579 3 -79.6742 4 -80.1574 5 -79.7365
6 -58.9320 7 -58.8573 8 -58.9050 9 -59.0114 10 -41.1319
11 -41.2199 12 -41.1553 13 -41.1486 14 -41.0572 15 -41.0970
16 -41.1652 17 -41.1244 18 -41.1766 19 -41.3132 20 -41.1673
21 -41.2130 22 -39.2226
E-fermi : -3.0160 XC(G=0): -2.5553 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1386 2.00000
2 -24.3889 2.00000
3 -24.2507 2.00000
4 -24.1042 2.00000
5 -16.7716 2.00000
6 -16.1165 2.00000
7 -15.9710 2.00000
8 -15.8997 2.00000
9 -12.6133 2.00000
10 -11.4341 2.00000
11 -11.2415 2.00000
12 -11.1376 2.00000
13 -10.2943 2.00000
14 -10.2204 2.00000
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24 -6.5470 2.00000
25 -6.3677 2.00000
26 -6.0735 2.00000
27 -5.9235 2.00000
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29 -3.0105 0.95393
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31 0.7092 -0.00000
32 0.8249 -0.00000
33 0.9320 -0.00000
34 1.1088 -0.00000
35 1.1510 -0.00000
36 1.2575 -0.00000
37 1.7625 -0.00000
38 1.9181 -0.00000
39 2.0702 -0.00000
40 2.1719 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1392 2.00000
2 -24.3893 2.00000
3 -24.2511 2.00000
4 -24.1046 2.00000
5 -16.7714 2.00000
6 -16.1165 2.00000
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10 -11.4339 2.00000
11 -11.2417 2.00000
12 -11.1376 2.00000
13 -10.2961 2.00000
14 -10.2218 2.00000
15 -10.1060 2.00000
16 -10.0878 2.00000
17 -9.9972 2.00000
18 -9.7387 2.00000
19 -9.7210 2.00000
20 -9.6210 2.00000
21 -7.4578 2.00000
22 -7.1795 2.00000
23 -6.9062 2.00000
24 -6.5474 2.00000
25 -6.3695 2.00000
26 -6.0736 2.00000
27 -5.9238 2.00000
28 -5.6705 2.00000
29 -3.0125 0.97100
30 0.0153 -0.00000
31 0.1285 -0.00000
32 0.7395 -0.00000
33 1.1457 -0.00000
34 1.2800 -0.00000
35 1.3838 -0.00000
36 1.4237 -0.00000
37 1.6039 -0.00000
38 1.7057 -0.00000
39 1.7394 -0.00000
40 2.0433 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1391 2.00000
2 -24.3894 2.00000
3 -24.2511 2.00000
4 -24.1045 2.00000
5 -16.7716 2.00000
6 -16.1170 2.00000
7 -15.9713 2.00000
8 -15.8997 2.00000
9 -12.6137 2.00000
10 -11.4350 2.00000
11 -11.2419 2.00000
12 -11.1380 2.00000
13 -10.2919 2.00000
14 -10.2211 2.00000
15 -10.1083 2.00000
16 -10.0887 2.00000
17 -9.9983 2.00000
18 -9.7381 2.00000
19 -9.7212 2.00000
20 -9.6193 2.00000
21 -7.4527 2.00000
22 -7.1836 2.00000
23 -6.9063 2.00000
24 -6.5481 2.00000
25 -6.3688 2.00000
26 -6.0750 2.00000
27 -5.9227 2.00000
28 -5.6692 2.00000
29 -3.0195 1.02996
30 -0.1149 -0.00000
31 0.3095 -0.00000
32 0.8985 -0.00000
33 0.9638 -0.00000
34 1.1427 -0.00000
35 1.2665 -0.00000
36 1.4513 -0.00000
37 1.5042 -0.00000
38 1.6632 -0.00000
39 1.7787 -0.00000
40 2.2480 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1390 2.00000
2 -24.3894 2.00000
3 -24.2512 2.00000
4 -24.1045 2.00000
5 -16.7716 2.00000
6 -16.1165 2.00000
7 -15.9716 2.00000
8 -15.9000 2.00000
9 -12.6132 2.00000
10 -11.4345 2.00000
11 -11.2420 2.00000
12 -11.1388 2.00000
13 -10.2958 2.00000
14 -10.2204 2.00000
15 -10.1015 2.00000
16 -10.0889 2.00000
17 -9.9986 2.00000
18 -9.7403 2.00000
19 -9.7200 2.00000
20 -9.6219 2.00000
21 -7.4547 2.00000
22 -7.1814 2.00000
23 -6.9069 2.00000
24 -6.5465 2.00000
25 -6.3688 2.00000
26 -6.0742 2.00000
27 -5.9269 2.00000
28 -5.6683 2.00000
29 -3.0117 0.96388
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33 1.0265 -0.00000
34 1.2121 -0.00000
35 1.2432 -0.00000
36 1.4461 -0.00000
37 1.5083 -0.00000
38 1.6484 -0.00000
39 1.8997 -0.00000
40 2.1914 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1391 2.00000
2 -24.3893 2.00000
3 -24.2511 2.00000
4 -24.1046 2.00000
5 -16.7711 2.00000
6 -16.1168 2.00000
7 -15.9715 2.00000
8 -15.9006 2.00000
9 -12.6129 2.00000
10 -11.4344 2.00000
11 -11.2418 2.00000
12 -11.1375 2.00000
13 -10.2932 2.00000
14 -10.2220 2.00000
15 -10.1090 2.00000
16 -10.0876 2.00000
17 -9.9976 2.00000
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23 -6.9052 2.00000
24 -6.5478 2.00000
25 -6.3699 2.00000
26 -6.0740 2.00000
27 -5.9220 2.00000
28 -5.6707 2.00000
29 -3.0208 1.04110
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33 0.7144 -0.00000
34 1.1469 -0.00000
35 1.2997 -0.00000
36 1.5681 -0.00000
37 1.7472 -0.00000
38 1.8204 -0.00000
39 1.8743 -0.00000
40 1.9861 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1390 2.00000
2 -24.3894 2.00000
3 -24.2511 2.00000
4 -24.1046 2.00000
5 -16.7714 2.00000
6 -16.1168 2.00000
7 -15.9716 2.00000
8 -15.8998 2.00000
9 -12.6133 2.00000
10 -11.4350 2.00000
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12 -11.1388 2.00000
13 -10.2927 2.00000
14 -10.2207 2.00000
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18 -9.7403 2.00000
19 -9.7214 2.00000
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21 -7.4526 2.00000
22 -7.1830 2.00000
23 -6.9059 2.00000
24 -6.5469 2.00000
25 -6.3691 2.00000
26 -6.0743 2.00000
27 -5.9252 2.00000
28 -5.6683 2.00000
29 -3.0194 1.02914
30 0.1310 -0.00000
31 0.2791 -0.00000
32 0.5371 -0.00000
33 0.7311 -0.00000
34 1.0475 -0.00000
35 1.3112 -0.00000
36 1.5322 -0.00000
37 1.7049 -0.00000
38 1.7880 -0.00000
39 1.9385 -0.00000
40 2.1011 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1391 2.00000
2 -24.3894 2.00000
3 -24.2510 2.00000
4 -24.1046 2.00000
5 -16.7712 2.00000
6 -16.1163 2.00000
7 -15.9718 2.00000
8 -15.9007 2.00000
9 -12.6124 2.00000
10 -11.4340 2.00000
11 -11.2419 2.00000
12 -11.1382 2.00000
13 -10.2969 2.00000
14 -10.2212 2.00000
15 -10.1023 2.00000
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18 -9.7408 2.00000
19 -9.7213 2.00000
20 -9.6214 2.00000
21 -7.4576 2.00000
22 -7.1790 2.00000
23 -6.9056 2.00000
24 -6.5461 2.00000
25 -6.3698 2.00000
26 -6.0730 2.00000
27 -5.9260 2.00000
28 -5.6702 2.00000
29 -3.0129 0.97406
30 0.2399 -0.00000
31 0.3068 -0.00000
32 0.4144 -0.00000
33 0.7168 -0.00000
34 0.9443 -0.00000
35 1.4271 -0.00000
36 1.5010 -0.00000
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40 2.1717 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1388 2.00000
2 -24.3890 2.00000
3 -24.2507 2.00000
4 -24.1042 2.00000
5 -16.7708 2.00000
6 -16.1164 2.00000
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8 -15.9005 2.00000
9 -12.6122 2.00000
10 -11.4342 2.00000
11 -11.2416 2.00000
12 -11.1378 2.00000
13 -10.2937 2.00000
14 -10.2211 2.00000
15 -10.1047 2.00000
16 -10.0873 2.00000
17 -9.9977 2.00000
18 -9.7403 2.00000
19 -9.7223 2.00000
20 -9.6186 2.00000
21 -7.4548 2.00000
22 -7.1798 2.00000
23 -6.9040 2.00000
24 -6.5459 2.00000
25 -6.3690 2.00000
26 -6.0726 2.00000
27 -5.9239 2.00000
28 -5.6693 2.00000
29 -3.0203 1.03693
30 0.3918 -0.00000
31 0.4445 -0.00000
32 0.4519 -0.00000
33 0.7092 -0.00000
34 0.8218 -0.00000
35 0.9208 -0.00000
36 1.2189 -0.00000
37 1.3379 -0.00000
38 2.1090 -0.00000
39 2.1765 -0.00000
40 2.3350 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.606 27.361 -0.006 -0.003 0.001 -0.011 -0.005 0.003
27.361 38.189 -0.008 -0.004 0.002 -0.016 -0.007 0.004
-0.006 -0.008 4.345 0.001 0.001 8.105 0.001 0.001
-0.003 -0.004 0.001 4.344 0.001 0.001 8.104 0.001
0.001 0.002 0.001 0.001 4.345 0.001 0.001 8.106
-0.011 -0.016 8.105 0.001 0.001 15.131 0.002 0.003
-0.005 -0.007 0.001 8.104 0.001 0.002 15.128 0.002
0.003 0.004 0.001 0.001 8.106 0.003 0.002 15.132
total augmentation occupancy for first ion, spin component: 1
12.708 -6.743 -0.098 0.046 -0.168 0.033 -0.022 0.062
-6.743 3.758 0.109 -0.007 0.097 -0.031 0.009 -0.034
-0.098 0.109 5.856 0.060 0.270 -1.930 -0.028 -0.125
0.046 -0.007 0.060 5.643 0.393 -0.028 -1.825 -0.161
-0.168 0.097 0.270 0.393 5.899 -0.125 -0.161 -1.930
0.033 -0.031 -1.930 -0.028 -0.125 0.659 0.012 0.050
-0.022 0.009 -0.028 -1.825 -0.161 0.012 0.616 0.063
0.062 -0.034 -0.125 -0.161 -1.930 0.050 0.063 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 776.31708 582.00628 396.69404 -264.38546 157.42529 4.29619
Hartree 1459.02401 1328.05463 1197.02270 -177.93473 105.63593 -4.70651
E(xc) -233.36052 -233.44229 -233.68289 -0.16302 0.23559 0.10105
Local -2850.05471 -2531.18374 -2224.77254 431.56754 -255.30140 2.17360
n-local -116.32269 -118.57577 -119.73762 -2.78651 1.45817 0.46681
augment 21.77053 22.30077 23.00768 0.87695 -0.64833 -0.17813
Kinetic 926.57986 933.53291 944.88704 12.80779 -8.81968 -2.13733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7988967 -5.0596824 -4.3340518 -0.0174393 -0.0144423 0.0156691
in kB -6.0865061 -8.1065085 -6.9439196 -0.0279408 -0.0231391 0.0251047
external PRESSURE = -7.0456447 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.270E+01 0.232E+02 0.223E+01 -.342E+01 -.209E+02 -.110E+01 0.767E+00 -.225E+01 -.121E+01 0.233E-02 -.345E-02 0.375E-02
-.165E+03 -.148E+03 0.282E+02 0.193E+03 0.152E+03 -.134E+02 -.276E+02 -.407E+01 -.148E+02 -.272E-02 0.184E-02 0.803E-02
-.405E+02 0.158E+03 -.202E+03 0.411E+02 -.191E+03 0.212E+03 -.632E+00 0.329E+02 -.100E+02 -.507E-02 -.265E-03 -.304E-02
0.407E+02 0.194E+03 0.107E+03 -.652E+02 -.210E+03 -.116E+03 0.244E+02 0.165E+02 0.851E+01 0.589E-02 0.621E-02 0.691E-03
0.180E+03 0.128E+03 0.896E+02 -.184E+03 -.153E+03 -.111E+03 0.450E+01 0.251E+02 0.215E+02 0.312E-02 0.422E-02 -.278E-03
0.284E+02 -.168E+03 0.138E+03 -.307E+02 0.173E+03 -.142E+03 0.233E+01 -.489E+01 0.452E+01 0.297E-02 -.474E-03 -.268E-02
-.658E+02 -.111E+03 -.177E+03 0.678E+02 0.116E+03 0.181E+03 -.203E+01 -.503E+01 -.417E+01 0.960E-03 -.324E-02 0.248E-04
-.181E+03 0.103E+03 0.622E+02 0.189E+03 -.105E+03 -.635E+02 -.701E+01 0.221E+01 0.135E+01 -.197E-02 0.185E-02 0.245E-02
0.194E+03 -.654E+02 -.591E+02 -.200E+03 0.685E+02 0.616E+02 0.576E+01 -.304E+01 -.247E+01 0.384E-04 -.430E-02 0.492E-02
-.205E+02 -.740E+02 0.113E+01 0.225E+02 0.790E+02 0.184E+00 -.201E+01 -.511E+01 -.138E+01 0.629E-03 -.195E-04 -.179E-03
0.644E+02 -.348E+02 0.208E+02 -.699E+02 0.350E+02 -.206E+02 0.559E+01 -.277E+00 -.255E+00 0.420E-03 -.294E-04 -.101E-03
-.146E+02 -.998E+01 0.765E+02 0.161E+02 0.878E+01 -.818E+02 -.146E+01 0.120E+01 0.529E+01 0.543E-03 0.612E-04 0.756E-05
0.326E+02 -.635E+02 -.304E+02 -.363E+02 0.676E+02 0.302E+02 0.368E+01 -.417E+01 0.212E+00 0.323E-03 -.687E-03 0.139E-03
-.690E+02 -.377E+02 -.132E+02 0.740E+02 0.398E+02 0.118E+02 -.500E+01 -.211E+01 0.149E+01 0.597E-04 -.684E-03 0.286E-03
-.106E+02 0.992E+01 -.752E+02 0.108E+02 -.118E+02 0.804E+02 -.233E+00 0.190E+01 -.532E+01 0.309E-03 -.391E-03 -.463E-03
-.550E+02 -.248E+02 0.478E+02 0.577E+02 0.286E+02 -.509E+02 -.264E+01 -.388E+01 0.312E+01 -.262E-03 0.432E-04 0.408E-03
-.220E+02 0.659E+02 0.391E+02 0.220E+02 -.709E+02 -.419E+02 -.659E-02 0.496E+01 0.282E+01 0.172E-04 0.520E-03 0.385E-03
-.564E+02 0.277E+02 -.451E+02 0.591E+02 -.283E+02 0.500E+02 -.274E+01 0.657E+00 -.490E+01 -.340E-03 0.355E-03 0.336E-03
0.183E+02 -.564E+02 -.483E+02 -.168E+02 0.604E+02 0.516E+02 -.152E+01 -.406E+01 -.340E+01 0.183E-03 -.505E-03 0.104E-02
0.578E+02 0.337E+02 -.399E+02 -.611E+02 -.372E+02 0.428E+02 0.333E+01 0.352E+01 -.291E+01 -.108E-03 -.443E-03 0.698E-03
0.570E+02 -.328E+02 0.417E+02 -.600E+02 0.351E+02 -.459E+02 0.300E+01 -.230E+01 0.419E+01 -.655E-03 -.362E-03 0.233E-03
0.242E+02 0.356E+02 0.339E+02 -.242E+02 -.355E+02 -.339E+02 0.527E-01 -.238E-01 -.250E-01 0.392E-03 0.120E-04 0.289E-03
-----------------------------------------------------------------------------------------------
-.464E+00 -.477E+02 -.212E+01 0.391E-13 0.107E-12 -.213E-13 0.458E+00 0.477E+02 0.210E+01 0.707E-02 0.260E-03 0.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23731 6.26594 4.94891 0.044228 0.066094 -0.080697
5.84788 7.70046 4.41451 -0.067815 -0.055315 -0.017082
5.72867 6.13809 6.51157 -0.018825 0.014262 -0.050985
5.79500 4.93150 4.13046 -0.120279 0.157321 0.034401
3.63158 6.12358 4.71165 -0.027660 -0.009204 -0.032240
5.30108 8.65421 3.49606 0.005688 -0.097273 0.119244
6.08689 7.23673 7.35772 -0.023880 -0.015019 -0.006282
7.16519 4.58211 3.91139 0.040387 0.016658 0.016418
2.54694 6.85502 5.26951 0.093816 0.108108 0.093675
5.69724 9.64557 3.76596 0.019447 -0.056748 -0.060881
4.20148 8.69655 3.55608 0.005132 -0.053803 -0.017261
5.58982 8.41254 2.46041 0.021335 0.003270 0.028727
5.34768 8.05434 7.30756 0.012839 -0.036476 0.013190
7.06831 7.64468 7.06830 0.002285 -0.010903 0.037905
6.13231 6.86452 8.39333 0.011947 -0.003191 -0.085315
7.67538 5.34565 3.30397 0.004852 0.000446 -0.008884
7.16716 3.62520 3.36961 0.012423 0.032575 0.004884
7.69452 4.46021 4.86877 -0.021966 0.004300 0.027036
2.87333 7.66638 5.94662 0.013242 -0.076896 -0.035438
1.89826 6.17040 5.83742 0.004617 -0.004812 -0.010390
1.96420 7.30549 4.45167 -0.043787 -0.014373 -0.005359
4.73349 3.91847 3.03437 0.031973 0.030981 0.035333
-----------------------------------------------------------------------------------
total drift: 0.000735 0.001574 0.000814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9786992952 eV
energy without entropy= -115.9223522771 energy(sigma->0) = -115.95991696
d Force = 0.4844556E-02[ 0.372E-02, 0.597E-02] d Energy = 0.4856648E-02-0.121E-04
d Force =-0.3780343E+01[-0.373E+01,-0.383E+01] d Ewald =-0.3780406E+01 0.627E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004857 1 .order -0.004845 -0.005965 -0.003724
(g-gl).g = 0.152E-01 g.g = 0.157E-01 gl.gl = 0.224E-01
g(Force) = 0.157E-01 g(Stress)= 0.000E+00 ortho = 0.219E-03
gamma = 0.67928
trial = 0.37718
opt step = 1.00376 (harmonic = 1.00376) maximal distance =0.02293349
next E = -115.981780 (d E = -0.00794)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7937797E-02 (-0.5689354E+00)
number of electron 56.9999933 magnetization
augmentation part 3.0825884 magnetization
free energy = -0.115970760312E+03 energy without entropy= -0.115914410425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1175565E-01 (-0.1317821E-01)
number of electron 56.9999933 magnetization
augmentation part 3.0841328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9312
0.9312
free energy = -0.115982515963E+03 energy without entropy= -0.115926166451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4846348E-03 (-0.2724308E-03)
number of electron 56.9999933 magnetization
augmentation part 3.0833993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
0.9684 2.3301
free energy = -0.115982031329E+03 energy without entropy= -0.115925681952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.7467211E-04 (-0.2937456E-03)
number of electron 56.9999933 magnetization
augmentation part 3.0833118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.2820 0.9205 0.6067
free energy = -0.115981956656E+03 energy without entropy= -0.115925607366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2794723E-04 (-0.5563396E-04)
number of electron 56.9999933 magnetization
augmentation part 3.0832585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
2.4980 0.8584 0.9816 0.9816
free energy = -0.115981928709E+03 energy without entropy= -0.115925579438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1747643E-04 (-0.2911192E-04)
number of electron 56.9999933 magnetization
augmentation part 3.0831591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.4112 0.9290 0.9290 0.9690 0.9690
free energy = -0.115981911233E+03 energy without entropy= -0.115925561991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8140751E-06 (-0.2868253E-05)
number of electron 56.9999933 magnetization
augmentation part 3.0831591 magnetization
free energy = -0.115981912047E+03 energy without entropy= -0.115925562786E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6070 2 -79.7960 3 -79.6985 4 -80.1385 5 -79.7221
6 -58.9320 7 -58.8713 8 -58.8861 9 -59.0016 10 -41.1187
11 -41.2146 12 -41.1516 13 -41.1662 14 -41.0694 15 -41.0880
16 -41.1723 17 -41.1260 18 -41.1795 19 -41.3263 20 -41.1773
21 -41.1741 22 -39.2089
E-fermi : -3.0046 XC(G=0): -2.5573 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1582 2.00000
2 -24.4025 2.00000
3 -24.2591 2.00000
4 -24.1539 2.00000
5 -16.7747 2.00000
6 -16.1254 2.00000
7 -15.9865 2.00000
8 -15.8963 2.00000
9 -12.6197 2.00000
10 -11.4520 2.00000
11 -11.2520 2.00000
12 -11.1520 2.00000
13 -10.3039 2.00000
14 -10.2214 2.00000
15 -10.1142 2.00000
16 -10.1007 2.00000
17 -10.0016 2.00000
18 -9.7554 2.00000
19 -9.7214 2.00000
20 -9.6260 2.00000
21 -7.4370 2.00000
22 -7.1852 2.00000
23 -6.8953 2.00000
24 -6.5624 2.00000
25 -6.3730 2.00000
26 -6.0756 2.00000
27 -5.9419 2.00000
28 -5.6683 2.00000
29 -2.9992 0.95454
30 -0.2688 -0.00000
31 0.7127 -0.00000
32 0.8341 -0.00000
33 0.9329 -0.00000
34 1.1015 -0.00000
35 1.1554 -0.00000
36 1.2544 -0.00000
37 1.7722 -0.00000
38 1.9164 -0.00000
39 2.0732 -0.00000
40 2.1716 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1588 2.00000
2 -24.4028 2.00000
3 -24.2595 2.00000
4 -24.1543 2.00000
5 -16.7745 2.00000
6 -16.1253 2.00000
7 -15.9869 2.00000
8 -15.8975 2.00000
9 -12.6193 2.00000
10 -11.4518 2.00000
11 -11.2524 2.00000
12 -11.1520 2.00000
13 -10.3057 2.00000
14 -10.2228 2.00000
15 -10.1156 2.00000
16 -10.1003 2.00000
17 -10.0013 2.00000
18 -9.7565 2.00000
19 -9.7229 2.00000
20 -9.6263 2.00000
21 -7.4407 2.00000
22 -7.1834 2.00000
23 -6.8951 2.00000
24 -6.5629 2.00000
25 -6.3748 2.00000
26 -6.0756 2.00000
27 -5.9420 2.00000
28 -5.6710 2.00000
29 -3.0013 0.97164
30 0.0090 -0.00000
31 0.1335 -0.00000
32 0.7508 -0.00000
33 1.1450 -0.00000
34 1.2782 -0.00000
35 1.3859 -0.00000
36 1.4188 -0.00000
37 1.6030 -0.00000
38 1.6965 -0.00000
39 1.7469 -0.00000
40 2.0517 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1588 2.00000
2 -24.4030 2.00000
3 -24.2595 2.00000
4 -24.1543 2.00000
5 -16.7747 2.00000
6 -16.1259 2.00000
7 -15.9867 2.00000
8 -15.8965 2.00000
9 -12.6202 2.00000
10 -11.4529 2.00000
11 -11.2524 2.00000
12 -11.1525 2.00000
13 -10.3015 2.00000
14 -10.2219 2.00000
15 -10.1180 2.00000
16 -10.1013 2.00000
17 -10.0023 2.00000
18 -9.7557 2.00000
19 -9.7228 2.00000
20 -9.6251 2.00000
21 -7.4355 2.00000
22 -7.1875 2.00000
23 -6.8952 2.00000
24 -6.5636 2.00000
25 -6.3740 2.00000
26 -6.0772 2.00000
27 -5.9412 2.00000
28 -5.6696 2.00000
29 -3.0081 1.02942
30 -0.1163 -0.00000
31 0.3097 -0.00000
32 0.9030 -0.00000
33 0.9655 -0.00000
34 1.1473 -0.00000
35 1.2621 -0.00000
36 1.4530 -0.00000
37 1.5112 -0.00000
38 1.6645 -0.00000
39 1.7812 -0.00000
40 2.2461 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1586 2.00000
2 -24.4030 2.00000
3 -24.2597 2.00000
4 -24.1543 2.00000
5 -16.7747 2.00000
6 -16.1254 2.00000
7 -15.9871 2.00000
8 -15.8966 2.00000
9 -12.6196 2.00000
10 -11.4525 2.00000
11 -11.2526 2.00000
12 -11.1532 2.00000
13 -10.3055 2.00000
14 -10.2213 2.00000
15 -10.1113 2.00000
16 -10.1014 2.00000
17 -10.0027 2.00000
18 -9.7576 2.00000
19 -9.7218 2.00000
20 -9.6276 2.00000
21 -7.4376 2.00000
22 -7.1853 2.00000
23 -6.8956 2.00000
24 -6.5621 2.00000
25 -6.3741 2.00000
26 -6.0763 2.00000
27 -5.9452 2.00000
28 -5.6687 2.00000
29 -3.0004 0.96435
30 -0.0340 -0.00000
31 0.1812 -0.00000
32 0.8449 -0.00000
33 1.0337 -0.00000
34 1.2105 -0.00000
35 1.2449 -0.00000
36 1.4463 -0.00000
37 1.5050 -0.00000
38 1.6438 -0.00000
39 1.9000 -0.00000
40 2.1994 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1588 2.00000
2 -24.4029 2.00000
3 -24.2596 2.00000
4 -24.1543 2.00000
5 -16.7743 2.00000
6 -16.1257 2.00000
7 -15.9869 2.00000
8 -15.8974 2.00000
9 -12.6194 2.00000
10 -11.4522 2.00000
11 -11.2524 2.00000
12 -11.1519 2.00000
13 -10.3027 2.00000
14 -10.2227 2.00000
15 -10.1187 2.00000
16 -10.1003 2.00000
17 -10.0015 2.00000
18 -9.7564 2.00000
19 -9.7238 2.00000
20 -9.6245 2.00000
21 -7.4382 2.00000
22 -7.1849 2.00000
23 -6.8942 2.00000
24 -6.5632 2.00000
25 -6.3751 2.00000
26 -6.0761 2.00000
27 -5.9403 2.00000
28 -5.6712 2.00000
29 -3.0094 1.04058
30 0.1583 -0.00000
31 0.2345 -0.00000
32 0.5653 -0.00000
33 0.7258 -0.00000
34 1.1476 -0.00000
35 1.3008 -0.00000
36 1.5596 -0.00000
37 1.7426 -0.00000
38 1.8233 -0.00000
39 1.8776 -0.00000
40 1.9897 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1587 2.00000
2 -24.4029 2.00000
3 -24.2595 2.00000
4 -24.1543 2.00000
5 -16.7745 2.00000
6 -16.1257 2.00000
7 -15.9871 2.00000
8 -15.8965 2.00000
9 -12.6197 2.00000
10 -11.4529 2.00000
11 -11.2526 2.00000
12 -11.1532 2.00000
13 -10.3023 2.00000
14 -10.2215 2.00000
15 -10.1140 2.00000
16 -10.1014 2.00000
17 -10.0028 2.00000
18 -9.7575 2.00000
19 -9.7229 2.00000
20 -9.6260 2.00000
21 -7.4354 2.00000
22 -7.1869 2.00000
23 -6.8947 2.00000
24 -6.5625 2.00000
25 -6.3743 2.00000
26 -6.0764 2.00000
27 -5.9435 2.00000
28 -5.6687 2.00000
29 -3.0080 1.02854
30 0.1305 -0.00000
31 0.2729 -0.00000
32 0.5379 -0.00000
33 0.7339 -0.00000
34 1.0608 -0.00000
35 1.3133 -0.00000
36 1.5323 -0.00000
37 1.7067 -0.00000
38 1.7857 -0.00000
39 1.9358 -0.00000
40 2.1040 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1587 2.00000
2 -24.4030 2.00000
3 -24.2595 2.00000
4 -24.1543 2.00000
5 -16.7743 2.00000
6 -16.1252 2.00000
7 -15.9872 2.00000
8 -15.8975 2.00000
9 -12.6188 2.00000
10 -11.4520 2.00000
11 -11.2526 2.00000
12 -11.1524 2.00000
13 -10.3065 2.00000
14 -10.2221 2.00000
15 -10.1121 2.00000
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18 -9.7581 2.00000
19 -9.7230 2.00000
20 -9.6271 2.00000
21 -7.4406 2.00000
22 -7.1828 2.00000
23 -6.8944 2.00000
24 -6.5617 2.00000
25 -6.3750 2.00000
26 -6.0750 2.00000
27 -5.9442 2.00000
28 -5.6707 2.00000
29 -3.0016 0.97458
30 0.2391 -0.00000
31 0.3048 -0.00000
32 0.4122 -0.00000
33 0.7157 -0.00000
34 0.9559 -0.00000
35 1.4234 -0.00000
36 1.5065 -0.00000
37 1.7780 -0.00000
38 1.8451 -0.00000
39 1.9610 -0.00000
40 2.1808 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1584 2.00000
2 -24.4026 2.00000
3 -24.2591 2.00000
4 -24.1539 2.00000
5 -16.7739 2.00000
6 -16.1253 2.00000
7 -15.9871 2.00000
8 -15.8972 2.00000
9 -12.6187 2.00000
10 -11.4521 2.00000
11 -11.2523 2.00000
12 -11.1521 2.00000
13 -10.3033 2.00000
14 -10.2219 2.00000
15 -10.1145 2.00000
16 -10.1000 2.00000
17 -10.0015 2.00000
18 -9.7575 2.00000
19 -9.7237 2.00000
20 -9.6251 2.00000
21 -7.4377 2.00000
22 -7.1836 2.00000
23 -6.8929 2.00000
24 -6.5615 2.00000
25 -6.3742 2.00000
26 -6.0746 2.00000
27 -5.9421 2.00000
28 -5.6698 2.00000
29 -3.0089 1.03635
30 0.3959 -0.00000
31 0.4380 -0.00000
32 0.4520 -0.00000
33 0.7104 -0.00000
34 0.8233 -0.00000
35 0.9184 -0.00000
36 1.2165 -0.00000
37 1.3429 -0.00000
38 2.1161 -0.00000
39 2.1948 -0.00000
40 2.3329 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.605 27.361 -0.006 -0.003 0.002 -0.011 -0.005 0.003
27.361 38.188 -0.008 -0.004 0.002 -0.015 -0.007 0.004
-0.006 -0.008 4.345 0.000 0.001 8.106 0.001 0.002
-0.003 -0.004 0.000 4.344 0.001 0.001 8.105 0.001
0.002 0.002 0.001 0.001 4.345 0.002 0.001 8.106
-0.011 -0.015 8.106 0.001 0.002 15.132 0.001 0.003
-0.005 -0.007 0.001 8.105 0.001 0.001 15.130 0.002
0.003 0.004 0.002 0.001 8.106 0.003 0.002 15.133
total augmentation occupancy for first ion, spin component: 1
12.827 -6.815 -0.006 0.108 -0.132 -0.003 -0.046 0.048
-6.815 3.799 0.054 -0.044 0.075 -0.010 0.023 -0.026
-0.006 0.054 5.910 0.013 0.296 -1.951 -0.011 -0.135
0.108 -0.044 0.013 5.723 0.416 -0.011 -1.856 -0.170
-0.132 0.075 0.296 0.416 5.905 -0.134 -0.170 -1.932
-0.003 -0.010 -1.951 -0.011 -0.134 0.667 0.005 0.054
-0.046 0.023 -0.011 -1.856 -0.170 0.005 0.627 0.066
0.048 -0.026 -0.135 -0.170 -1.932 0.054 0.066 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 777.91537 576.00640 407.14706 -261.52802 153.68549 4.76307
Hartree 1461.45531 1324.45182 1203.82107 -176.49021 104.04187 -4.72252
E(xc) -233.43805 -233.53154 -233.75663 -0.16404 0.23700 0.10020
Local -2854.19826 -2521.92370 -2241.46522 427.50446 -250.16852 1.75399
n-local -116.46696 -118.71409 -119.64930 -2.67308 1.35358 0.50533
augment 21.78892 22.34066 22.97478 0.85895 -0.64176 -0.17763
Kinetic 927.08258 934.39536 944.79387 12.61684 -8.71146 -2.15390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6135538 -4.7275537 -3.8868400 0.1249049 -0.2037837 0.0685400
in kB -5.7895540 -7.5743793 -6.2274069 0.2001198 -0.3264976 0.1098133
external PRESSURE = -6.5304467 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.269E+01 0.243E+02 0.332E+01 -.339E+01 -.218E+02 -.204E+01 0.650E+00 -.262E+01 -.151E+01 0.495E-02 -.434E-02 0.624E-02
-.165E+03 -.150E+03 0.251E+02 0.192E+03 0.155E+03 -.975E+01 -.274E+02 -.442E+01 -.154E+02 -.312E-02 0.523E-02 0.138E-01
-.388E+02 0.158E+03 -.203E+03 0.391E+02 -.191E+03 0.213E+03 -.257E+00 0.329E+02 -.101E+02 -.714E-02 0.251E-02 -.412E-02
0.404E+02 0.192E+03 0.108E+03 -.651E+02 -.208E+03 -.117E+03 0.245E+02 0.160E+02 0.857E+01 0.106E-01 0.111E-01 0.103E-02
0.180E+03 0.126E+03 0.932E+02 -.184E+03 -.151E+03 -.115E+03 0.442E+01 0.247E+02 0.222E+02 0.693E-02 0.979E-02 -.627E-03
0.281E+02 -.168E+03 0.139E+03 -.305E+02 0.173E+03 -.144E+03 0.237E+01 -.481E+01 0.457E+01 0.568E-02 -.481E-04 -.469E-02
-.665E+02 -.110E+03 -.178E+03 0.685E+02 0.115E+03 0.182E+03 -.204E+01 -.505E+01 -.415E+01 0.227E-02 -.336E-02 0.641E-03
-.182E+03 0.104E+03 0.617E+02 0.189E+03 -.106E+03 -.630E+02 -.699E+01 0.224E+01 0.132E+01 -.407E-02 0.368E-02 0.415E-02
0.195E+03 -.642E+02 -.605E+02 -.200E+03 0.673E+02 0.631E+02 0.572E+01 -.295E+01 -.264E+01 0.540E-03 -.518E-02 0.849E-02
-.205E+02 -.741E+02 0.200E+01 0.225E+02 0.791E+02 -.735E+00 -.201E+01 -.512E+01 -.129E+01 0.117E-02 -.211E-03 -.283E-03
0.644E+02 -.348E+02 0.216E+02 -.700E+02 0.350E+02 -.214E+02 0.559E+01 -.283E+00 -.202E+00 0.101E-02 0.940E-04 -.203E-03
-.154E+02 -.965E+01 0.765E+02 0.169E+02 0.839E+01 -.818E+02 -.151E+01 0.123E+01 0.527E+01 0.102E-02 0.302E-03 -.181E-04
0.325E+02 -.635E+02 -.310E+02 -.361E+02 0.677E+02 0.308E+02 0.367E+01 -.419E+01 0.156E+00 0.788E-03 -.851E-03 0.325E-03
-.692E+02 -.374E+02 -.134E+02 0.742E+02 0.395E+02 0.119E+02 -.501E+01 -.209E+01 0.147E+01 0.360E-04 -.772E-03 0.576E-03
-.109E+02 0.103E+02 -.750E+02 0.112E+02 -.122E+02 0.802E+02 -.262E+00 0.191E+01 -.528E+01 0.633E-03 -.167E-03 -.775E-03
-.554E+02 -.246E+02 0.478E+02 0.581E+02 0.285E+02 -.509E+02 -.269E+01 -.387E+01 0.314E+01 -.604E-03 0.383E-03 0.645E-03
-.219E+02 0.662E+02 0.390E+02 0.219E+02 -.712E+02 -.419E+02 0.151E-03 0.499E+01 0.282E+01 -.631E-04 0.757E-03 0.633E-03
-.562E+02 0.280E+02 -.453E+02 0.589E+02 -.287E+02 0.504E+02 -.273E+01 0.686E+00 -.493E+01 -.714E-03 0.690E-03 0.631E-03
0.185E+02 -.562E+02 -.486E+02 -.170E+02 0.602E+02 0.521E+02 -.151E+01 -.408E+01 -.343E+01 0.487E-03 -.465E-03 0.182E-02
0.575E+02 0.346E+02 -.399E+02 -.609E+02 -.383E+02 0.429E+02 0.330E+01 0.361E+01 -.290E+01 -.189E-03 -.299E-03 0.127E-02
0.574E+02 -.326E+02 0.410E+02 -.604E+02 0.348E+02 -.450E+02 0.304E+01 -.226E+01 0.411E+01 -.106E-02 -.193E-03 0.431E-03
0.243E+02 0.357E+02 0.338E+02 -.243E+02 -.357E+02 -.338E+02 0.529E-01 -.246E-01 -.247E-01 0.987E-03 0.562E-04 0.494E-03
-----------------------------------------------------------------------------------------------
-.914E+00 -.465E+02 -.174E+01 0.249E-13 -.924E-13 0.185E-12 0.898E+00 0.465E+02 0.171E+01 0.202E-01 0.187E-01 0.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23671 6.27798 4.94759 -0.047401 -0.166498 -0.215607
5.84210 7.71058 4.42308 0.044299 0.018171 -0.009082
5.71795 6.14198 6.50603 0.046978 0.039551 0.135696
5.79829 4.94269 4.12589 -0.229239 0.235220 0.058788
3.63176 6.13605 4.70081 -0.008210 -0.006031 -0.025086
5.30495 8.65108 3.49289 -0.001771 0.036535 0.023511
6.08536 7.23474 7.35645 0.009943 -0.060778 0.080881
7.16429 4.58453 3.91239 0.043073 0.009863 0.026752
2.54579 6.85171 5.27603 0.038871 0.132114 -0.076833
5.70056 9.64722 3.74871 0.000471 -0.073397 -0.027704
4.20496 8.69467 3.54242 0.002426 -0.050373 -0.020049
5.60414 8.40299 2.46204 0.007722 -0.028356 0.009315
5.34923 8.05460 7.31664 0.003679 -0.020005 -0.002560
7.06896 7.63885 7.06856 -0.012344 -0.007899 0.014161
6.13615 6.85742 8.39176 -0.005278 -0.000855 -0.134502
7.68100 5.34115 3.30548 0.043271 0.048865 -0.037613
7.16441 3.62792 3.37385 0.000188 -0.023457 -0.032844
7.68835 4.45841 4.86993 0.018064 0.011194 0.082861
2.86794 7.66039 5.95538 0.032509 -0.042706 -0.003687
1.90893 6.15558 5.83884 -0.034864 -0.043202 0.044074
1.94923 7.30210 4.46358 0.013706 -0.040677 0.072604
4.73264 3.92503 3.03747 0.033908 0.032722 0.036925
-----------------------------------------------------------------------------------
total drift: 0.004073 0.009255 0.005260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9819120469 eV
energy without entropy= -115.9255627855 energy(sigma->0) = -115.96312896
d Force = 0.3217627E-02[ 0.249E-03, 0.619E-02] d Energy = 0.3212752E-02 0.488E-05
d Force =-0.6051151E+01[-0.591E+01,-0.619E+01] d Ewald =-0.6051415E+01 0.265E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2293452E-02 (-0.3232792E+00)
number of electron 56.9999928 magnetization
augmentation part 3.0847873 magnetization
free energy = -0.115979617780E+03 energy without entropy= -0.115923266633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6828550E-02 (-0.7607618E-02)
number of electron 56.9999928 magnetization
augmentation part 3.0855616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
0.9419
free energy = -0.115986446331E+03 energy without entropy= -0.115930094964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2819245E-03 (-0.1512059E-03)
number of electron 56.9999928 magnetization
augmentation part 3.0851651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
0.9796 2.3154
free energy = -0.115986164406E+03 energy without entropy= -0.115929813126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7373085E-04 (-0.1401646E-03)
number of electron 56.9999928 magnetization
augmentation part 3.0850107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.2797 0.9177 0.7448
free energy = -0.115986090676E+03 energy without entropy= -0.115929739482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1691379E-05 (-0.3420038E-04)
number of electron 56.9999928 magnetization
augmentation part 3.0850123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.4292 0.8562 0.9714 0.9714
free energy = -0.115986092367E+03 energy without entropy= -0.115929741072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9266387E-05 (-0.1054646E-04)
number of electron 56.9999928 magnetization
augmentation part 3.0850447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.3949 1.0036 1.0036 0.9534 0.9534
free energy = -0.115986083101E+03 energy without entropy= -0.115929731753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1654021E-06 (-0.1017383E-05)
number of electron 56.9999928 magnetization
augmentation part 3.0850447 magnetization
free energy = -0.115986082935E+03 energy without entropy= -0.115929731586E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5868 2 -79.7988 3 -79.6752 4 -80.1596 5 -79.7153
6 -58.9202 7 -58.8514 8 -58.9103 9 -58.9941 10 -41.1220
11 -41.2054 12 -41.1339 13 -41.1465 14 -41.0509 15 -41.1015
16 -41.1971 17 -41.1461 18 -41.2056 19 -41.3494 20 -41.1415
21 -41.1775 22 -39.2204
E-fermi : -3.0139 XC(G=0): -2.5566 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1678 2.00000
2 -24.4090 2.00000
3 -24.2556 2.00000
4 -24.1550 2.00000
5 -16.7833 2.00000
6 -16.1278 2.00000
7 -15.9755 2.00000
8 -15.9159 2.00000
9 -12.6195 2.00000
10 -11.4605 2.00000
11 -11.2532 2.00000
12 -11.1507 2.00000
13 -10.3070 2.00000
14 -10.2265 2.00000
15 -10.1126 2.00000
16 -10.1020 2.00000
17 -9.9999 2.00000
18 -9.7542 2.00000
19 -9.7219 2.00000
20 -9.6247 2.00000
21 -7.4584 2.00000
22 -7.1843 2.00000
23 -6.8986 2.00000
24 -6.5453 2.00000
25 -6.3824 2.00000
26 -6.0684 2.00000
27 -5.9445 2.00000
28 -5.6602 2.00000
29 -3.0086 0.95516
30 -0.2651 -0.00000
31 0.7245 -0.00000
32 0.8311 -0.00000
33 0.9368 -0.00000
34 1.1040 -0.00000
35 1.1566 -0.00000
36 1.2548 -0.00000
37 1.7747 -0.00000
38 1.9213 -0.00000
39 2.0686 -0.00000
40 2.1734 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1683 2.00000
2 -24.4094 2.00000
3 -24.2560 2.00000
4 -24.1554 2.00000
5 -16.7830 2.00000
6 -16.1277 2.00000
7 -15.9759 2.00000
8 -15.9170 2.00000
9 -12.6190 2.00000
10 -11.4603 2.00000
11 -11.2537 2.00000
12 -11.1506 2.00000
13 -10.3088 2.00000
14 -10.2280 2.00000
15 -10.1141 2.00000
16 -10.1016 2.00000
17 -9.9996 2.00000
18 -9.7552 2.00000
19 -9.7233 2.00000
20 -9.6250 2.00000
21 -7.4620 2.00000
22 -7.1826 2.00000
23 -6.8983 2.00000
24 -6.5457 2.00000
25 -6.3842 2.00000
26 -6.0685 2.00000
27 -5.9447 2.00000
28 -5.6628 2.00000
29 -3.0106 0.97208
30 0.0076 -0.00000
31 0.1422 -0.00000
32 0.7643 -0.00000
33 1.1412 -0.00000
34 1.2797 -0.00000
35 1.3896 -0.00000
36 1.4203 -0.00000
37 1.6041 -0.00000
38 1.6979 -0.00000
39 1.7474 -0.00000
40 2.0554 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1683 2.00000
2 -24.4095 2.00000
3 -24.2560 2.00000
4 -24.1553 2.00000
5 -16.7832 2.00000
6 -16.1283 2.00000
7 -15.9757 2.00000
8 -15.9160 2.00000
9 -12.6199 2.00000
10 -11.4613 2.00000
11 -11.2537 2.00000
12 -11.1511 2.00000
13 -10.3043 2.00000
14 -10.2274 2.00000
15 -10.1162 2.00000
16 -10.1025 2.00000
17 -10.0007 2.00000
18 -9.7545 2.00000
19 -9.7232 2.00000
20 -9.6239 2.00000
21 -7.4569 2.00000
22 -7.1865 2.00000
23 -6.8984 2.00000
24 -6.5464 2.00000
25 -6.3836 2.00000
26 -6.0698 2.00000
27 -5.9438 2.00000
28 -5.6615 2.00000
29 -3.0173 1.02891
30 -0.1075 -0.00000
31 0.3035 -0.00000
32 0.9071 -0.00000
33 0.9729 -0.00000
34 1.1534 -0.00000
35 1.2658 -0.00000
36 1.4535 -0.00000
37 1.5103 -0.00000
38 1.6651 -0.00000
39 1.7846 -0.00000
40 2.2546 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1682 2.00000
2 -24.4095 2.00000
3 -24.2561 2.00000
4 -24.1553 2.00000
5 -16.7833 2.00000
6 -16.1278 2.00000
7 -15.9760 2.00000
8 -15.9162 2.00000
9 -12.6193 2.00000
10 -11.4610 2.00000
11 -11.2538 2.00000
12 -11.1519 2.00000
13 -10.3085 2.00000
14 -10.2266 2.00000
15 -10.1098 2.00000
16 -10.1025 2.00000
17 -10.0009 2.00000
18 -9.7562 2.00000
19 -9.7223 2.00000
20 -9.6265 2.00000
21 -7.4590 2.00000
22 -7.1844 2.00000
23 -6.8990 2.00000
24 -6.5448 2.00000
25 -6.3834 2.00000
26 -6.0689 2.00000
27 -5.9480 2.00000
28 -5.6606 2.00000
29 -3.0097 0.96490
30 -0.0296 -0.00000
31 0.1822 -0.00000
32 0.8490 -0.00000
33 1.0403 -0.00000
34 1.2161 -0.00000
35 1.2456 -0.00000
36 1.4409 -0.00000
37 1.5117 -0.00000
38 1.6476 -0.00000
39 1.9052 -0.00000
40 2.2100 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1683 2.00000
2 -24.4094 2.00000
3 -24.2561 2.00000
4 -24.1553 2.00000
5 -16.7828 2.00000
6 -16.1281 2.00000
7 -15.9759 2.00000
8 -15.9169 2.00000
9 -12.6191 2.00000
10 -11.4607 2.00000
11 -11.2538 2.00000
12 -11.1505 2.00000
13 -10.3055 2.00000
14 -10.2283 2.00000
15 -10.1170 2.00000
16 -10.1016 2.00000
17 -9.9998 2.00000
18 -9.7552 2.00000
19 -9.7242 2.00000
20 -9.6234 2.00000
21 -7.4595 2.00000
22 -7.1842 2.00000
23 -6.8973 2.00000
24 -6.5461 2.00000
25 -6.3846 2.00000
26 -6.0688 2.00000
27 -5.9431 2.00000
28 -5.6631 2.00000
29 -3.0186 1.03992
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31 0.2339 -0.00000
32 0.5570 -0.00000
33 0.7351 -0.00000
34 1.1563 -0.00000
35 1.3041 -0.00000
36 1.5587 -0.00000
37 1.7489 -0.00000
38 1.8272 -0.00000
39 1.8774 -0.00000
40 1.9922 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1682 2.00000
2 -24.4094 2.00000
3 -24.2560 2.00000
4 -24.1554 2.00000
5 -16.7831 2.00000
6 -16.1281 2.00000
7 -15.9760 2.00000
8 -15.9161 2.00000
9 -12.6195 2.00000
10 -11.4614 2.00000
11 -11.2539 2.00000
12 -11.1518 2.00000
13 -10.3052 2.00000
14 -10.2271 2.00000
15 -10.1122 2.00000
16 -10.1025 2.00000
17 -10.0010 2.00000
18 -9.7562 2.00000
19 -9.7233 2.00000
20 -9.6250 2.00000
21 -7.4568 2.00000
22 -7.1860 2.00000
23 -6.8979 2.00000
24 -6.5453 2.00000
25 -6.3837 2.00000
26 -6.0689 2.00000
27 -5.9463 2.00000
28 -5.6606 2.00000
29 -3.0172 1.02815
30 0.1400 -0.00000
31 0.2768 -0.00000
32 0.5347 -0.00000
33 0.7272 -0.00000
34 1.0707 -0.00000
35 1.3163 -0.00000
36 1.5384 -0.00000
37 1.7056 -0.00000
38 1.7873 -0.00000
39 1.9380 -0.00000
40 2.1099 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1683 2.00000
2 -24.4095 2.00000
3 -24.2560 2.00000
4 -24.1553 2.00000
5 -16.7828 2.00000
6 -16.1275 2.00000
7 -15.9762 2.00000
8 -15.9170 2.00000
9 -12.6186 2.00000
10 -11.4604 2.00000
11 -11.2539 2.00000
12 -11.1511 2.00000
13 -10.3095 2.00000
14 -10.2274 2.00000
15 -10.1107 2.00000
16 -10.1017 2.00000
17 -10.0000 2.00000
18 -9.7567 2.00000
19 -9.7234 2.00000
20 -9.6260 2.00000
21 -7.4618 2.00000
22 -7.1821 2.00000
23 -6.8977 2.00000
24 -6.5445 2.00000
25 -6.3844 2.00000
26 -6.0677 2.00000
27 -5.9471 2.00000
28 -5.6625 2.00000
29 -3.0109 0.97501
30 0.2317 -0.00000
31 0.3190 -0.00000
32 0.4169 -0.00000
33 0.7166 -0.00000
34 0.9628 -0.00000
35 1.4359 -0.00000
36 1.5067 -0.00000
37 1.7811 -0.00000
38 1.8342 -0.00000
39 1.9597 -0.00000
40 2.1885 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1679 2.00000
2 -24.4091 2.00000
3 -24.2556 2.00000
4 -24.1549 2.00000
5 -16.7824 2.00000
6 -16.1277 2.00000
7 -15.9761 2.00000
8 -15.9167 2.00000
9 -12.6184 2.00000
10 -11.4605 2.00000
11 -11.2536 2.00000
12 -11.1508 2.00000
13 -10.3061 2.00000
14 -10.2275 2.00000
15 -10.1128 2.00000
16 -10.1012 2.00000
17 -9.9997 2.00000
18 -9.7561 2.00000
19 -9.7240 2.00000
20 -9.6240 2.00000
21 -7.4589 2.00000
22 -7.1829 2.00000
23 -6.8961 2.00000
24 -6.5442 2.00000
25 -6.3837 2.00000
26 -6.0673 2.00000
27 -5.9450 2.00000
28 -5.6616 2.00000
29 -3.0181 1.03586
30 0.3962 -0.00000
31 0.4462 -0.00000
32 0.4626 -0.00000
33 0.7019 -0.00000
34 0.8355 -0.00000
35 0.9162 -0.00000
36 1.2147 -0.00000
37 1.3414 -0.00000
38 2.1115 -0.00000
39 2.2121 -0.00000
40 2.3298 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.604 27.359 -0.006 -0.003 0.002 -0.011 -0.005 0.003
27.359 38.186 -0.008 -0.004 0.002 -0.015 -0.008 0.004
-0.006 -0.008 4.345 0.001 0.001 8.107 0.001 0.002
-0.003 -0.004 0.001 4.344 0.001 0.001 8.105 0.001
0.002 0.002 0.001 0.001 4.345 0.002 0.001 8.107
-0.011 -0.015 8.107 0.001 0.002 15.133 0.002 0.003
-0.005 -0.008 0.001 8.105 0.001 0.002 15.130 0.002
0.003 0.004 0.002 0.001 8.107 0.003 0.002 15.133
total augmentation occupancy for first ion, spin component: 1
12.930 -6.876 -0.043 0.037 -0.125 0.011 -0.019 0.046
-6.876 3.834 0.076 -0.002 0.071 -0.018 0.007 -0.024
-0.043 0.076 6.003 0.053 0.275 -1.986 -0.026 -0.126
0.037 -0.002 0.053 5.725 0.392 -0.027 -1.857 -0.161
-0.125 0.071 0.275 0.392 5.936 -0.126 -0.161 -1.943
0.011 -0.018 -1.986 -0.027 -0.126 0.680 0.011 0.051
-0.019 0.007 -0.026 -1.857 -0.161 0.011 0.628 0.063
0.046 -0.024 -0.126 -0.161 -1.943 0.051 0.063 0.662
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 777.89857 573.03889 414.18701 -260.30985 153.06634 5.35686
Hartree 1462.86032 1321.52255 1209.40638 -175.49423 103.05522 -4.37928
E(xc) -233.49309 -233.59090 -233.79549 -0.16015 0.23343 0.10535
Local -2855.88533 -2516.06277 -2253.71472 425.34744 -248.50515 0.94655
n-local -116.44792 -118.68393 -119.73751 -2.70836 1.41269 0.41346
augment 21.80505 22.35599 22.96130 0.85646 -0.64387 -0.17627
Kinetic 927.31834 934.93074 944.80662 12.62765 -8.72687 -2.14185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6965281 -4.2418947 -3.6388840 0.1589660 -0.1082088 0.1248237
in kB -5.9224936 -6.7962675 -5.8301375 0.2546917 -0.1733697 0.1999896
external PRESSURE = -6.1829662 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.253E+01 0.240E+02 0.283E+01 -.322E+01 -.216E+02 -.163E+01 0.609E+00 -.247E+01 -.120E+01 0.488E-02 -.102E-01 -.167E-02
-.165E+03 -.152E+03 0.226E+02 0.192E+03 0.157E+03 -.660E+01 -.272E+02 -.462E+01 -.160E+02 0.226E-02 -.347E-02 -.172E-02
-.373E+02 0.159E+03 -.203E+03 0.372E+02 -.192E+03 0.213E+03 0.972E-01 0.329E+02 -.987E+01 0.109E-02 -.814E-02 -.262E-02
0.383E+02 0.192E+03 0.110E+03 -.625E+02 -.208E+03 -.119E+03 0.242E+02 0.160E+02 0.882E+01 0.203E-02 0.777E-02 -.123E-02
0.181E+03 0.125E+03 0.953E+02 -.185E+03 -.149E+03 -.118E+03 0.447E+01 0.243E+02 0.225E+02 0.511E-02 -.350E-02 -.778E-02
0.279E+02 -.168E+03 0.140E+03 -.303E+02 0.173E+03 -.145E+03 0.239E+01 -.479E+01 0.455E+01 0.453E-02 0.104E-02 -.537E-02
-.670E+02 -.110E+03 -.178E+03 0.691E+02 0.115E+03 0.182E+03 -.204E+01 -.500E+01 -.418E+01 0.251E-02 -.870E-02 -.867E-03
-.180E+03 0.104E+03 0.610E+02 0.187E+03 -.106E+03 -.623E+02 -.703E+01 0.230E+01 0.129E+01 0.335E-02 -.224E-02 -.694E-03
0.195E+03 -.636E+02 -.615E+02 -.200E+03 0.666E+02 0.641E+02 0.566E+01 -.301E+01 -.269E+01 -.258E-02 -.467E-02 0.951E-03
-.206E+02 -.743E+02 0.263E+01 0.226E+02 0.794E+02 -.138E+01 -.202E+01 -.516E+01 -.123E+01 0.112E-02 0.108E-02 -.787E-03
0.645E+02 -.348E+02 0.221E+02 -.701E+02 0.350E+02 -.220E+02 0.560E+01 -.275E+00 -.159E+00 0.285E-03 0.325E-03 -.657E-03
-.159E+02 -.938E+01 0.765E+02 0.174E+02 0.810E+01 -.818E+02 -.155E+01 0.125E+01 0.524E+01 0.109E-02 -.314E-04 -.111E-03
0.323E+02 -.636E+02 -.312E+02 -.360E+02 0.677E+02 0.311E+02 0.366E+01 -.420E+01 0.130E+00 0.291E-03 -.565E-03 0.206E-03
-.693E+02 -.372E+02 -.134E+02 0.743E+02 0.393E+02 0.120E+02 -.501E+01 -.208E+01 0.147E+01 0.102E-02 -.120E-02 -.573E-04
-.112E+02 0.106E+02 -.752E+02 0.115E+02 -.126E+02 0.805E+02 -.284E+00 0.195E+01 -.532E+01 0.774E-03 -.140E-02 0.660E-04
-.556E+02 -.243E+02 0.477E+02 0.583E+02 0.282E+02 -.508E+02 -.272E+01 -.385E+01 0.315E+01 0.261E-03 -.114E-02 0.518E-04
-.217E+02 0.662E+02 0.389E+02 0.217E+02 -.713E+02 -.417E+02 0.512E-02 0.500E+01 0.281E+01 0.697E-03 0.355E-03 0.676E-04
-.559E+02 0.282E+02 -.455E+02 0.586E+02 -.289E+02 0.505E+02 -.271E+01 0.706E+00 -.495E+01 0.200E-03 -.538E-03 -.861E-03
0.187E+02 -.560E+02 -.491E+02 -.171E+02 0.602E+02 0.526E+02 -.151E+01 -.409E+01 -.349E+01 -.641E-03 -.489E-03 0.247E-03
0.571E+02 0.353E+02 -.398E+02 -.603E+02 -.389E+02 0.427E+02 0.323E+01 0.363E+01 -.286E+01 -.973E-03 -.113E-02 -.828E-05
0.578E+02 -.324E+02 0.405E+02 -.609E+02 0.346E+02 -.446E+02 0.310E+01 -.225E+01 0.409E+01 -.131E-02 -.643E-03 -.441E-03
0.242E+02 0.359E+02 0.338E+02 -.242E+02 -.358E+02 -.337E+02 0.530E-01 -.250E-01 -.242E-01 0.111E-02 -.342E-03 0.147E-03
-----------------------------------------------------------------------------------------------
-.981E+00 -.461E+02 -.205E+01 0.284E-13 -.995E-13 0.426E-13 0.957E+00 0.462E+02 0.208E+01 0.271E-01 -.379E-01 -.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23532 6.28306 4.94225 -0.074020 -0.069598 0.000203
5.83894 7.71809 4.42894 0.096755 0.026873 0.014450
5.71135 6.14553 6.50490 0.019734 -0.007662 0.052164
5.79593 4.95538 4.12387 -0.015606 0.037440 -0.072673
3.63172 6.14471 4.69266 -0.051445 0.012428 -0.030233
5.30763 8.64962 3.49114 -0.008243 0.044244 -0.086478
6.08449 7.23210 7.35721 0.024302 0.012086 0.004490
7.16454 4.58643 3.91365 -0.058947 0.042250 0.029054
2.54578 6.85208 5.27906 -0.045876 -0.054530 -0.071667
5.70291 9.64688 3.73598 0.004484 -0.024784 0.011697
4.20745 8.69231 3.53239 -0.003259 -0.040303 -0.017381
5.61439 8.39567 2.46338 -0.008860 -0.038610 0.010171
5.35041 8.05437 7.32299 0.012121 -0.017762 -0.000423
7.06916 7.63458 7.06903 -0.022923 -0.003068 0.009295
6.13874 6.85239 8.38791 -0.008494 -0.039032 -0.032048
7.68585 5.33897 3.30577 0.037065 0.053908 -0.023390
7.16247 3.62935 3.37618 -0.032112 -0.021894 -0.031483
7.68436 4.45737 4.87244 0.014824 0.025169 0.094725
2.86480 7.65530 5.96149 0.064993 0.023715 0.038188
1.91575 6.14425 5.84075 0.011876 0.022300 0.013976
1.93896 7.29888 4.47347 0.015150 -0.012492 0.053332
4.73274 3.93031 3.04041 0.028481 0.029321 0.034031
-----------------------------------------------------------------------------------
total drift: 0.002968 0.012622 0.002160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9860829351 eV
energy without entropy= -115.9297315865 energy(sigma->0) = -115.96729915
d Force = 0.4142811E-02[ 0.167E-02, 0.662E-02] d Energy = 0.4170888E-02-0.281E-04
d Force =-0.4055620E+01[-0.399E+01,-0.412E+01] d Ewald =-0.4055646E+01 0.262E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004171 1 .order -0.004143 -0.006616 -0.001669
(g-gl).g = 0.163E-01 g.g = 0.152E-01 gl.gl = 0.157E-01
g(Force) = 0.152E-01 g(Stress)= 0.000E+00 ortho = 0.398E-03
gamma = 1.04290
trial = 0.42371
opt step = 0.56667 (harmonic = 0.56667) maximal distance =0.01697866
next E = -115.986336 (d E = -0.00442)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4549575E-03 (-0.3684367E-01)
number of electron 56.9999933 magnetization
augmentation part 3.0856047 magnetization
free energy = -0.115985628143E+03 energy without entropy= -0.115929276162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7731240E-03 (-0.8657025E-03)
number of electron 56.9999933 magnetization
augmentation part 3.0857255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9437
0.9437
free energy = -0.115986401267E+03 energy without entropy= -0.115930049245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3359647E-04 (-0.1735857E-04)
number of electron 56.9999933 magnetization
augmentation part 3.0856618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
0.9829 2.3143
free energy = -0.115986367671E+03 energy without entropy= -0.115930015660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1038681E-04 (-0.1554566E-04)
number of electron 56.9999933 magnetization
augmentation part 3.0856781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
2.2874 0.9159 0.7703
free energy = -0.115986357284E+03 energy without entropy= -0.115930005278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1931889E-05 (-0.4150188E-05)
number of electron 56.9999933 magnetization
augmentation part 3.0856781 magnetization
free energy = -0.115986359216E+03 energy without entropy= -0.115930007180E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5794 2 -79.7951 3 -79.6687 4 -80.1686 5 -79.7116
6 -58.9146 7 -58.8431 8 -58.9219 9 -58.9909 10 -41.1221
11 -41.2010 12 -41.1263 13 -41.1377 14 -41.0426 15 -41.1042
16 -41.2079 17 -41.1554 18 -41.2165 19 -41.3562 20 -41.1281
21 -41.1780 22 -39.2251
E-fermi : -3.0181 XC(G=0): -2.5528 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1706 2.00000
2 -24.4117 2.00000
3 -24.2533 2.00000
4 -24.1536 2.00000
5 -16.7861 2.00000
6 -16.1275 2.00000
7 -15.9705 2.00000
8 -15.9226 2.00000
9 -12.6189 2.00000
10 -11.4624 2.00000
11 -11.2533 2.00000
12 -11.1497 2.00000
13 -10.3083 2.00000
14 -10.2283 2.00000
15 -10.1110 2.00000
16 -10.1025 2.00000
17 -9.9987 2.00000
18 -9.7526 2.00000
19 -9.7214 2.00000
20 -9.6226 2.00000
21 -7.4668 2.00000
22 -7.1831 2.00000
23 -6.8996 2.00000
24 -6.5388 2.00000
25 -6.3854 2.00000
26 -6.0647 2.00000
27 -5.9438 2.00000
28 -5.6567 2.00000
29 -3.0128 0.95537
30 -0.2620 -0.00000
31 0.7284 -0.00000
32 0.8319 -0.00000
33 0.9390 -0.00000
34 1.1062 -0.00000
35 1.1573 -0.00000
36 1.2583 -0.00000
37 1.7764 -0.00000
38 1.9247 -0.00000
39 2.0726 -0.00000
40 2.1751 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1712 2.00000
2 -24.4120 2.00000
3 -24.2537 2.00000
4 -24.1540 2.00000
5 -16.7859 2.00000
6 -16.1275 2.00000
7 -15.9710 2.00000
8 -15.9237 2.00000
9 -12.6185 2.00000
10 -11.4622 2.00000
11 -11.2538 2.00000
12 -11.1497 2.00000
13 -10.3101 2.00000
14 -10.2299 2.00000
15 -10.1124 2.00000
16 -10.1021 2.00000
17 -9.9984 2.00000
18 -9.7536 2.00000
19 -9.7228 2.00000
20 -9.6229 2.00000
21 -7.4704 2.00000
22 -7.1815 2.00000
23 -6.8992 2.00000
24 -6.5392 2.00000
25 -6.3872 2.00000
26 -6.0649 2.00000
27 -5.9441 2.00000
28 -5.6593 2.00000
29 -3.0148 0.97222
30 0.0100 -0.00000
31 0.1452 -0.00000
32 0.7693 -0.00000
33 1.1415 -0.00000
34 1.2811 -0.00000
35 1.3916 -0.00000
36 1.4222 -0.00000
37 1.6057 -0.00000
38 1.7032 -0.00000
39 1.7506 -0.00000
40 2.0592 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1712 2.00000
2 -24.4122 2.00000
3 -24.2537 2.00000
4 -24.1539 2.00000
5 -16.7861 2.00000
6 -16.1281 2.00000
7 -15.9707 2.00000
8 -15.9227 2.00000
9 -12.6194 2.00000
10 -11.4632 2.00000
11 -11.2539 2.00000
12 -11.1501 2.00000
13 -10.3056 2.00000
14 -10.2294 2.00000
15 -10.1144 2.00000
16 -10.1031 2.00000
17 -9.9994 2.00000
18 -9.7530 2.00000
19 -9.7227 2.00000
20 -9.6219 2.00000
21 -7.4654 2.00000
22 -7.1853 2.00000
23 -6.8993 2.00000
24 -6.5400 2.00000
25 -6.3866 2.00000
26 -6.0662 2.00000
27 -5.9431 2.00000
28 -5.6580 2.00000
29 -3.0215 1.02875
30 -0.1039 -0.00000
31 0.3050 -0.00000
32 0.9088 -0.00000
33 0.9770 -0.00000
34 1.1551 -0.00000
35 1.2684 -0.00000
36 1.4555 -0.00000
37 1.5115 -0.00000
38 1.6672 -0.00000
39 1.7878 -0.00000
40 2.2580 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1710 2.00000
2 -24.4122 2.00000
3 -24.2538 2.00000
4 -24.1539 2.00000
5 -16.7861 2.00000
6 -16.1275 2.00000
7 -15.9710 2.00000
8 -15.9230 2.00000
9 -12.6188 2.00000
10 -11.4629 2.00000
11 -11.2539 2.00000
12 -11.1510 2.00000
13 -10.3098 2.00000
14 -10.2285 2.00000
15 -10.1084 2.00000
16 -10.1027 2.00000
17 -9.9996 2.00000
18 -9.7546 2.00000
19 -9.7218 2.00000
20 -9.6244 2.00000
21 -7.4674 2.00000
22 -7.1833 2.00000
23 -6.9000 2.00000
24 -6.5383 2.00000
25 -6.3864 2.00000
26 -6.0652 2.00000
27 -5.9474 2.00000
28 -5.6572 2.00000
29 -3.0140 0.96510
30 -0.0269 -0.00000
31 0.1846 -0.00000
32 0.8513 -0.00000
33 1.0424 -0.00000
34 1.2174 -0.00000
35 1.2486 -0.00000
36 1.4422 -0.00000
37 1.5143 -0.00000
38 1.6533 -0.00000
39 1.9097 -0.00000
40 2.2140 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1711 2.00000
2 -24.4121 2.00000
3 -24.2537 2.00000
4 -24.1539 2.00000
5 -16.7856 2.00000
6 -16.1279 2.00000
7 -15.9710 2.00000
8 -15.9235 2.00000
9 -12.6185 2.00000
10 -11.4626 2.00000
11 -11.2539 2.00000
12 -11.1496 2.00000
13 -10.3067 2.00000
14 -10.2303 2.00000
15 -10.1151 2.00000
16 -10.1021 2.00000
17 -9.9986 2.00000
18 -9.7536 2.00000
19 -9.7236 2.00000
20 -9.6214 2.00000
21 -7.4680 2.00000
22 -7.1830 2.00000
23 -6.8982 2.00000
24 -6.5396 2.00000
25 -6.3877 2.00000
26 -6.0652 2.00000
27 -5.9424 2.00000
28 -5.6595 2.00000
29 -3.0228 1.03969
30 0.1739 -0.00000
31 0.2353 -0.00000
32 0.5593 -0.00000
33 0.7393 -0.00000
34 1.1600 -0.00000
35 1.3053 -0.00000
36 1.5593 -0.00000
37 1.7522 -0.00000
38 1.8288 -0.00000
39 1.8801 -0.00000
40 1.9955 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1710 2.00000
2 -24.4121 2.00000
3 -24.2537 2.00000
4 -24.1539 2.00000
5 -16.7859 2.00000
6 -16.1279 2.00000
7 -15.9711 2.00000
8 -15.9228 2.00000
9 -12.6189 2.00000
10 -11.4633 2.00000
11 -11.2540 2.00000
12 -11.1509 2.00000
13 -10.3064 2.00000
14 -10.2291 2.00000
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24 -6.5388 2.00000
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29 -3.0214 1.02804
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33 0.7296 -0.00000
34 1.0741 -0.00000
35 1.3185 -0.00000
36 1.5408 -0.00000
37 1.7074 -0.00000
38 1.7888 -0.00000
39 1.9409 -0.00000
40 2.1136 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1711 2.00000
2 -24.4121 2.00000
3 -24.2536 2.00000
4 -24.1539 2.00000
5 -16.7857 2.00000
6 -16.1273 2.00000
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24 -6.5380 2.00000
25 -6.3874 2.00000
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28 -5.6590 2.00000
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36 1.5080 -0.00000
37 1.7860 -0.00000
38 1.8341 -0.00000
39 1.9619 -0.00000
40 2.1929 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1708 2.00000
2 -24.4118 2.00000
3 -24.2533 2.00000
4 -24.1535 2.00000
5 -16.7853 2.00000
6 -16.1274 2.00000
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8 -15.9234 2.00000
9 -12.6178 2.00000
10 -11.4624 2.00000
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19 -9.7235 2.00000
20 -9.6221 2.00000
21 -7.4674 2.00000
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23 -6.8970 2.00000
24 -6.5377 2.00000
25 -6.3867 2.00000
26 -6.0637 2.00000
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31 0.4481 -0.00000
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33 0.7027 -0.00000
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36 1.2192 -0.00000
37 1.3443 -0.00000
38 2.1103 -0.00000
39 2.2186 -0.00000
40 2.3302 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.604 27.358 -0.006 -0.003 0.002 -0.011 -0.006 0.003
27.358 38.185 -0.008 -0.004 0.002 -0.015 -0.008 0.004
-0.006 -0.008 4.345 0.001 0.001 8.107 0.001 0.002
-0.003 -0.004 0.001 4.344 0.001 0.001 8.105 0.001
0.002 0.002 0.001 0.001 4.345 0.002 0.001 8.107
-0.011 -0.015 8.107 0.001 0.002 15.134 0.002 0.003
-0.006 -0.008 0.001 8.105 0.001 0.002 15.130 0.002
0.003 0.004 0.002 0.001 8.107 0.003 0.002 15.133
total augmentation occupancy for first ion, spin component: 1
12.961 -6.895 -0.058 0.017 -0.121 0.017 -0.011 0.044
-6.895 3.845 0.085 0.010 0.069 -0.022 0.002 -0.023
-0.058 0.085 6.033 0.066 0.268 -1.997 -0.032 -0.124
0.017 0.010 0.066 5.725 0.384 -0.032 -1.858 -0.158
-0.121 0.069 0.268 0.384 5.946 -0.124 -0.158 -1.947
0.017 -0.022 -1.997 -0.032 -0.124 0.684 0.013 0.050
-0.011 0.002 -0.032 -1.858 -0.158 0.013 0.628 0.062
0.044 -0.023 -0.124 -0.158 -1.947 0.050 0.062 0.663
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 777.87015 572.02291 416.56993 -259.88576 152.85328 5.55419
Hartree 1463.31587 1320.52305 1211.28339 -175.15879 102.72960 -4.26669
E(xc) -233.51144 -233.61081 -233.80827 -0.15882 0.23221 0.10707
Local -2856.41565 -2514.05969 -2257.84738 424.60889 -247.95205 0.67925
n-local -116.43950 -118.67020 -119.76661 -2.72071 1.43073 0.38182
augment 21.80996 22.36060 22.95630 0.85564 -0.64471 -0.17569
Kinetic 927.39314 935.10720 944.80651 12.63264 -8.73606 -2.13621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7299414 -4.0794151 -3.5585930 0.1731024 -0.0870092 0.1437432
in kB -5.9760276 -6.5359465 -5.7014971 0.2773408 -0.1394042 0.2303021
external PRESSURE = -6.0711570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.248E+01 0.239E+02 0.267E+01 -.316E+01 -.215E+02 -.150E+01 0.597E+00 -.243E+01 -.109E+01 0.320E-02 -.115E-02 -.532E-02
-.165E+03 -.153E+03 0.217E+02 0.192E+03 0.157E+03 -.553E+01 -.272E+02 -.470E+01 -.162E+02 0.125E-02 0.200E-02 0.183E-03
-.368E+02 0.159E+03 -.203E+03 0.366E+02 -.192E+03 0.212E+03 0.220E+00 0.329E+02 -.980E+01 -.157E-02 -.187E-02 -.431E-02
0.376E+02 0.192E+03 0.111E+03 -.616E+02 -.208E+03 -.120E+03 0.241E+02 0.159E+02 0.891E+01 -.643E-02 0.177E-01 0.912E-03
0.181E+03 0.124E+03 0.960E+02 -.186E+03 -.149E+03 -.119E+03 0.449E+01 0.242E+02 0.226E+02 0.432E-02 0.107E-02 -.106E-01
0.279E+02 -.168E+03 0.141E+03 -.303E+02 0.173E+03 -.146E+03 0.240E+01 -.477E+01 0.455E+01 0.745E-02 -.545E-02 0.206E-02
-.672E+02 -.110E+03 -.178E+03 0.693E+02 0.115E+03 0.182E+03 -.204E+01 -.498E+01 -.420E+01 0.303E-02 -.175E-02 0.164E-02
-.180E+03 0.104E+03 0.608E+02 0.187E+03 -.106E+03 -.621E+02 -.704E+01 0.231E+01 0.127E+01 0.742E-02 -.205E-02 -.124E-02
0.195E+03 -.634E+02 -.618E+02 -.200E+03 0.663E+02 0.644E+02 0.564E+01 -.304E+01 -.271E+01 -.125E-02 -.393E-02 0.136E-03
-.206E+02 -.743E+02 0.284E+01 0.227E+02 0.795E+02 -.160E+01 -.202E+01 -.517E+01 -.122E+01 0.981E-03 -.172E-03 -.220E-03
0.645E+02 -.347E+02 0.223E+02 -.701E+02 0.350E+02 -.222E+02 0.560E+01 -.272E+00 -.144E+00 0.858E-03 -.187E-03 -.112E-03
-.161E+02 -.929E+01 0.765E+02 0.176E+02 0.800E+01 -.817E+02 -.156E+01 0.126E+01 0.523E+01 0.823E-03 -.194E-03 0.839E-03
0.323E+02 -.636E+02 -.313E+02 -.359E+02 0.678E+02 0.312E+02 0.366E+01 -.420E+01 0.121E+00 0.335E-03 -.247E-03 0.675E-05
-.693E+02 -.371E+02 -.134E+02 0.743E+02 0.392E+02 0.120E+02 -.500E+01 -.207E+01 0.147E+01 0.692E-03 -.566E-03 -.101E-03
-.113E+02 0.107E+02 -.753E+02 0.116E+02 -.127E+02 0.806E+02 -.292E+00 0.196E+01 -.533E+01 0.637E-03 -.653E-03 0.213E-03
-.556E+02 -.242E+02 0.476E+02 0.584E+02 0.281E+02 -.508E+02 -.273E+01 -.384E+01 0.316E+01 0.996E-03 0.307E-04 -.636E-03
-.216E+02 0.663E+02 0.388E+02 0.216E+02 -.713E+02 -.416E+02 0.690E-02 0.500E+01 0.281E+01 0.105E-02 -.996E-03 -.698E-03
-.558E+02 0.283E+02 -.455E+02 0.585E+02 -.290E+02 0.506E+02 -.271E+01 0.713E+00 -.496E+01 0.116E-02 -.600E-03 0.191E-03
0.187E+02 -.560E+02 -.492E+02 -.171E+02 0.601E+02 0.528E+02 -.151E+01 -.410E+01 -.351E+01 -.432E-03 -.408E-03 -.140E-04
0.570E+02 0.355E+02 -.398E+02 -.602E+02 -.390E+02 0.427E+02 0.320E+01 0.364E+01 -.285E+01 -.730E-03 -.722E-03 -.153E-03
0.580E+02 -.323E+02 0.404E+02 -.611E+02 0.346E+02 -.444E+02 0.312E+01 -.224E+01 0.408E+01 -.822E-03 -.567E-03 -.480E-03
0.242E+02 0.360E+02 0.338E+02 -.242E+02 -.359E+02 -.337E+02 0.531E-01 -.252E-01 -.240E-01 0.228E-03 -.499E-03 -.278E-03
-----------------------------------------------------------------------------------------------
-.101E+01 -.461E+02 -.218E+01 0.320E-13 -.711E-14 -.568E-13 0.992E+00 0.461E+02 0.220E+01 0.232E-01 -.121E-02 -.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23485 6.28478 4.94045 -0.082902 -0.037604 0.078384
5.83787 7.72062 4.43092 0.116251 0.029415 0.023866
5.70912 6.14673 6.50452 0.011050 -0.021789 0.022698
5.79513 4.95967 4.12319 0.058767 -0.031562 -0.118378
3.63171 6.14764 4.68991 -0.067048 0.018216 -0.031346
5.30854 8.64913 3.49055 -0.011793 0.048790 -0.123276
6.08420 7.23121 7.35747 0.027981 0.035630 -0.022252
7.16463 4.58708 3.91407 -0.093714 0.053562 0.029660
2.54577 6.85221 5.28008 -0.074229 -0.117602 -0.071665
5.70371 9.64677 3.73168 0.005480 -0.008548 0.024315
4.20830 8.69152 3.52900 -0.004786 -0.036744 -0.016792
5.61785 8.39320 2.46383 -0.014826 -0.041643 0.010912
5.35081 8.05429 7.32514 0.014761 -0.017160 -0.000017
7.06923 7.63314 7.06919 -0.026455 -0.001445 0.007246
6.13962 6.85069 8.38661 -0.009677 -0.052268 0.002313
7.68748 5.33824 3.30587 0.034619 0.055449 -0.018438
7.16182 3.62984 3.37696 -0.042953 -0.020937 -0.031030
7.68302 4.45702 4.87329 0.013430 0.030125 0.098164
2.86374 7.65358 5.96355 0.075851 0.046032 0.052171
1.91805 6.14042 5.84139 0.027622 0.045255 0.003343
1.93549 7.29779 4.47681 0.016035 -0.003367 0.047347
4.73277 3.93210 3.04140 0.026536 0.028196 0.032777
-----------------------------------------------------------------------------------
total drift: 0.004727 0.010838 0.004722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9863592156 eV
energy without entropy= -115.9300071796 energy(sigma->0) = -115.96757520
d Force = 0.2676623E-03[-0.279E-04, 0.563E-03] d Energy = 0.2762805E-03-0.862E-05
d Force =-0.1338508E+01[-0.133E+01,-0.135E+01] d Ewald =-0.1338509E+01 0.840E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1105443E-03 (-0.1369173E+00)
number of electron 56.9999953 magnetization
augmentation part 3.0856518 magnetization
free energy = -0.115986246739E+03 energy without entropy= -0.115929894759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2689494E-02 (-0.3004802E-02)
number of electron 56.9999953 magnetization
augmentation part 3.0862021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
0.9438
free energy = -0.115988936234E+03 energy without entropy= -0.115932584166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1117347E-03 (-0.6338445E-04)
number of electron 56.9999953 magnetization
augmentation part 3.0860200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6197
0.9685 2.2709
free energy = -0.115988824499E+03 energy without entropy= -0.115932472470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3742755E-04 (-0.4384465E-04)
number of electron 56.9999953 magnetization
augmentation part 3.0859625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
2.3206 0.8980 0.8980
free energy = -0.115988787072E+03 energy without entropy= -0.115932435079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7056827E-05 (-0.1259108E-04)
number of electron 56.9999953 magnetization
augmentation part 3.0859682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.4298 0.8607 0.9443 0.9443
free energy = -0.115988794128E+03 energy without entropy= -0.115932442092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1538837E-05 (-0.1472356E-05)
number of electron 56.9999953 magnetization
augmentation part 3.0859682 magnetization
free energy = -0.115988792590E+03 energy without entropy= -0.115932440540E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5818 2 -79.7801 3 -79.6625 4 -80.1847 5 -79.7240
6 -58.9033 7 -58.8330 8 -58.9342 9 -58.9917 10 -41.1288
11 -41.2005 12 -41.1382 13 -41.1334 14 -41.0467 15 -41.1027
16 -41.1942 17 -41.1409 18 -41.2035 19 -41.3233 20 -41.1330
21 -41.2002 22 -39.2289
E-fermi : -3.0176 XC(G=0): -2.5489 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1766 2.00000
2 -24.4199 2.00000
3 -24.2647 2.00000
4 -24.1432 2.00000
5 -16.7875 2.00000
6 -16.1233 2.00000
7 -15.9691 2.00000
8 -15.9218 2.00000
9 -12.6177 2.00000
10 -11.4583 2.00000
11 -11.2555 2.00000
12 -11.1492 2.00000
13 -10.3101 2.00000
14 -10.2343 2.00000
15 -10.1091 2.00000
16 -10.1019 2.00000
17 -10.0058 2.00000
18 -9.7558 2.00000
19 -9.7277 2.00000
20 -9.6168 2.00000
21 -7.4677 2.00000
22 -7.1779 2.00000
23 -6.9013 2.00000
24 -6.5307 2.00000
25 -6.3849 2.00000
26 -6.0650 2.00000
27 -5.9426 2.00000
28 -5.6612 2.00000
29 -3.0124 0.95541
30 -0.2576 -0.00000
31 0.7304 -0.00000
32 0.8340 -0.00000
33 0.9410 -0.00000
34 1.1074 -0.00000
35 1.1618 -0.00000
36 1.2575 -0.00000
37 1.7799 -0.00000
38 1.9270 -0.00000
39 2.0806 -0.00000
40 2.1793 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1771 2.00000
2 -24.4202 2.00000
3 -24.2651 2.00000
4 -24.1436 2.00000
5 -16.7873 2.00000
6 -16.1233 2.00000
7 -15.9695 2.00000
8 -15.9229 2.00000
9 -12.6172 2.00000
10 -11.4581 2.00000
11 -11.2560 2.00000
12 -11.1492 2.00000
13 -10.3119 2.00000
14 -10.2359 2.00000
15 -10.1101 2.00000
16 -10.1019 2.00000
17 -10.0055 2.00000
18 -9.7568 2.00000
19 -9.7290 2.00000
20 -9.6172 2.00000
21 -7.4713 2.00000
22 -7.1763 2.00000
23 -6.9010 2.00000
24 -6.5311 2.00000
25 -6.3868 2.00000
26 -6.0652 2.00000
27 -5.9429 2.00000
28 -5.6637 2.00000
29 -3.0143 0.97229
30 0.0150 -0.00000
31 0.1474 -0.00000
32 0.7717 -0.00000
33 1.1428 -0.00000
34 1.2851 -0.00000
35 1.3928 -0.00000
36 1.4242 -0.00000
37 1.6076 -0.00000
38 1.7091 -0.00000
39 1.7506 -0.00000
40 2.0642 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1771 2.00000
2 -24.4204 2.00000
3 -24.2650 2.00000
4 -24.1435 2.00000
5 -16.7875 2.00000
6 -16.1239 2.00000
7 -15.9693 2.00000
8 -15.9219 2.00000
9 -12.6181 2.00000
10 -11.4592 2.00000
11 -11.2560 2.00000
12 -11.1495 2.00000
13 -10.3075 2.00000
14 -10.2354 2.00000
15 -10.1113 2.00000
16 -10.1035 2.00000
17 -10.0067 2.00000
18 -9.7561 2.00000
19 -9.7289 2.00000
20 -9.6162 2.00000
21 -7.4663 2.00000
22 -7.1802 2.00000
23 -6.9010 2.00000
24 -6.5319 2.00000
25 -6.3862 2.00000
26 -6.0664 2.00000
27 -5.9420 2.00000
28 -5.6624 2.00000
29 -3.0210 1.02874
30 -0.0990 -0.00000
31 0.3068 -0.00000
32 0.9112 -0.00000
33 0.9779 -0.00000
34 1.1581 -0.00000
35 1.2728 -0.00000
36 1.4543 -0.00000
37 1.5142 -0.00000
38 1.6697 -0.00000
39 1.7922 -0.00000
40 2.2614 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1769 2.00000
2 -24.4204 2.00000
3 -24.2652 2.00000
4 -24.1435 2.00000
5 -16.7875 2.00000
6 -16.1233 2.00000
7 -15.9696 2.00000
8 -15.9222 2.00000
9 -12.6175 2.00000
10 -11.4588 2.00000
11 -11.2561 2.00000
12 -11.1505 2.00000
13 -10.3116 2.00000
14 -10.2344 2.00000
15 -10.1087 2.00000
16 -10.0999 2.00000
17 -10.0067 2.00000
18 -9.7577 2.00000
19 -9.7281 2.00000
20 -9.6187 2.00000
21 -7.4683 2.00000
22 -7.1782 2.00000
23 -6.9018 2.00000
24 -6.5302 2.00000
25 -6.3860 2.00000
26 -6.0655 2.00000
27 -5.9462 2.00000
28 -5.6615 2.00000
29 -3.0135 0.96502
30 -0.0236 -0.00000
31 0.1877 -0.00000
32 0.8527 -0.00000
33 1.0462 -0.00000
34 1.2192 -0.00000
35 1.2492 -0.00000
36 1.4458 -0.00000
37 1.5164 -0.00000
38 1.6589 -0.00000
39 1.9114 -0.00000
40 2.2171 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1771 2.00000
2 -24.4202 2.00000
3 -24.2651 2.00000
4 -24.1435 2.00000
5 -16.7870 2.00000
6 -16.1237 2.00000
7 -15.9696 2.00000
8 -15.9227 2.00000
9 -12.6172 2.00000
10 -11.4585 2.00000
11 -11.2561 2.00000
12 -11.1490 2.00000
13 -10.3086 2.00000
14 -10.2363 2.00000
15 -10.1119 2.00000
16 -10.1027 2.00000
17 -10.0058 2.00000
18 -9.7567 2.00000
19 -9.7298 2.00000
20 -9.6157 2.00000
21 -7.4688 2.00000
22 -7.1779 2.00000
23 -6.8998 2.00000
24 -6.5315 2.00000
25 -6.3873 2.00000
26 -6.0655 2.00000
27 -5.9413 2.00000
28 -5.6639 2.00000
29 -3.0223 1.03970
30 0.1793 -0.00000
31 0.2368 -0.00000
32 0.5663 -0.00000
33 0.7393 -0.00000
34 1.1597 -0.00000
35 1.3064 -0.00000
36 1.5612 -0.00000
37 1.7534 -0.00000
38 1.8320 -0.00000
39 1.8837 -0.00000
40 1.9975 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1770 2.00000
2 -24.4203 2.00000
3 -24.2650 2.00000
4 -24.1436 2.00000
5 -16.7873 2.00000
6 -16.1236 2.00000
7 -15.9697 2.00000
8 -15.9220 2.00000
9 -12.6176 2.00000
10 -11.4592 2.00000
11 -11.2561 2.00000
12 -11.1504 2.00000
13 -10.3083 2.00000
14 -10.2351 2.00000
15 -10.1093 2.00000
16 -10.1015 2.00000
17 -10.0070 2.00000
18 -9.7576 2.00000
19 -9.7290 2.00000
20 -9.6173 2.00000
21 -7.4661 2.00000
22 -7.1798 2.00000
23 -6.9006 2.00000
24 -6.5306 2.00000
25 -6.3863 2.00000
26 -6.0655 2.00000
27 -5.9446 2.00000
28 -5.6615 2.00000
29 -3.0209 1.02801
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31 0.2817 -0.00000
32 0.5388 -0.00000
33 0.7316 -0.00000
34 1.0755 -0.00000
35 1.3234 -0.00000
36 1.5440 -0.00000
37 1.7113 -0.00000
38 1.7921 -0.00000
39 1.9420 -0.00000
40 2.1135 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1770 2.00000
2 -24.4203 2.00000
3 -24.2650 2.00000
4 -24.1435 2.00000
5 -16.7870 2.00000
6 -16.1231 2.00000
7 -15.9699 2.00000
8 -15.9229 2.00000
9 -12.6167 2.00000
10 -11.4582 2.00000
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12 -11.1497 2.00000
13 -10.3126 2.00000
14 -10.2354 2.00000
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16 -10.0999 2.00000
17 -10.0058 2.00000
18 -9.7581 2.00000
19 -9.7292 2.00000
20 -9.6183 2.00000
21 -7.4711 2.00000
22 -7.1759 2.00000
23 -6.9004 2.00000
24 -6.5298 2.00000
25 -6.3869 2.00000
26 -6.0644 2.00000
27 -5.9453 2.00000
28 -5.6633 2.00000
29 -3.0147 0.97514
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31 0.3261 -0.00000
32 0.4228 -0.00000
33 0.7219 -0.00000
34 0.9697 -0.00000
35 1.4418 -0.00000
36 1.5098 -0.00000
37 1.7889 -0.00000
38 1.8394 -0.00000
39 1.9633 -0.00000
40 2.1982 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1767 2.00000
2 -24.4200 2.00000
3 -24.2647 2.00000
4 -24.1431 2.00000
5 -16.7867 2.00000
6 -16.1232 2.00000
7 -15.9697 2.00000
8 -15.9226 2.00000
9 -12.6165 2.00000
10 -11.4583 2.00000
11 -11.2559 2.00000
12 -11.1494 2.00000
13 -10.3092 2.00000
14 -10.2356 2.00000
15 -10.1093 2.00000
16 -10.1007 2.00000
17 -10.0056 2.00000
18 -9.7575 2.00000
19 -9.7297 2.00000
20 -9.6164 2.00000
21 -7.4683 2.00000
22 -7.1768 2.00000
23 -6.8987 2.00000
24 -6.5296 2.00000
25 -6.3863 2.00000
26 -6.0639 2.00000
27 -5.9432 2.00000
28 -5.6625 2.00000
29 -3.0218 1.03570
30 0.3982 -0.00000
31 0.4512 -0.00000
32 0.4713 -0.00000
33 0.7072 -0.00000
34 0.8419 -0.00000
35 0.9207 -0.00000
36 1.2258 -0.00000
37 1.3462 -0.00000
38 2.1110 -0.00000
39 2.2239 -0.00000
40 2.3323 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.604 27.359 -0.006 -0.003 0.001 -0.012 -0.006 0.003
27.359 38.186 -0.009 -0.004 0.002 -0.016 -0.008 0.004
-0.006 -0.009 4.345 0.001 0.001 8.107 0.001 0.001
-0.003 -0.004 0.001 4.344 0.001 0.001 8.105 0.001
0.001 0.002 0.001 0.001 4.345 0.001 0.001 8.107
-0.012 -0.016 8.107 0.001 0.001 15.134 0.002 0.003
-0.006 -0.008 0.001 8.105 0.001 0.002 15.130 0.002
0.003 0.004 0.001 0.001 8.107 0.003 0.002 15.134
total augmentation occupancy for first ion, spin component: 1
12.959 -6.894 -0.086 -0.003 -0.131 0.028 -0.003 0.048
-6.894 3.844 0.102 0.022 0.075 -0.028 -0.002 -0.026
-0.086 0.102 6.024 0.091 0.252 -1.994 -0.042 -0.117
-0.003 0.022 0.091 5.718 0.384 -0.042 -1.855 -0.159
-0.131 0.075 0.252 0.384 5.959 -0.117 -0.158 -1.952
0.028 -0.028 -1.994 -0.042 -0.117 0.683 0.017 0.047
-0.003 -0.002 -0.042 -1.855 -0.158 0.017 0.627 0.062
0.048 -0.026 -0.117 -0.159 -1.952 0.047 0.062 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.85278 566.87584 420.47686 -258.76776 152.86691 6.05814
Hartree 1464.10598 1317.41691 1214.30104 -174.14001 102.26135 -3.88122
E(xc) -233.51508 -233.62251 -233.80972 -0.15614 0.23252 0.10874
Local -2858.96325 -2506.17871 -2264.61290 422.45460 -247.45840 -0.20072
n-local -116.40608 -118.72632 -119.76984 -2.71720 1.45740 0.39014
augment 21.80255 22.38154 22.94466 0.85053 -0.64433 -0.18176
Kinetic 927.21874 935.50846 944.66550 12.57211 -8.77354 -2.23501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6568175 -4.0972700 -3.5568522 0.0961401 -0.0580884 0.0583149
in kB -5.8588701 -6.5645532 -5.6987080 0.1540335 -0.0930679 0.0934308
external PRESSURE = -6.0407104 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.271E+01 0.238E+02 0.239E+01 -.334E+01 -.214E+02 -.124E+01 0.604E+00 -.235E+01 -.103E+01 0.607E-04 -.734E-02 -.127E-02
-.165E+03 -.154E+03 0.202E+02 0.192E+03 0.158E+03 -.375E+01 -.271E+02 -.491E+01 -.164E+02 0.302E-02 0.886E-02 0.457E-02
-.358E+02 0.159E+03 -.202E+03 0.354E+02 -.192E+03 0.212E+03 0.349E+00 0.328E+02 -.977E+01 -.702E-02 -.440E-02 0.237E-02
0.372E+02 0.191E+03 0.112E+03 -.612E+02 -.207E+03 -.121E+03 0.240E+02 0.157E+02 0.916E+01 -.342E-02 0.120E-01 -.828E-02
0.181E+03 0.123E+03 0.976E+02 -.185E+03 -.147E+03 -.121E+03 0.443E+01 0.240E+02 0.229E+02 -.663E-02 0.422E-02 -.130E-01
0.278E+02 -.168E+03 0.141E+03 -.302E+02 0.173E+03 -.146E+03 0.239E+01 -.475E+01 0.458E+01 0.387E-02 -.133E-02 -.564E-02
-.676E+02 -.110E+03 -.178E+03 0.696E+02 0.115E+03 0.182E+03 -.206E+01 -.500E+01 -.419E+01 0.940E-03 -.663E-02 0.313E-03
-.180E+03 0.105E+03 0.603E+02 0.187E+03 -.107E+03 -.615E+02 -.703E+01 0.232E+01 0.123E+01 -.128E-02 -.569E-03 0.349E-03
0.195E+03 -.630E+02 -.625E+02 -.201E+03 0.660E+02 0.652E+02 0.569E+01 -.298E+01 -.269E+01 -.309E-02 -.905E-02 -.102E-02
-.207E+02 -.744E+02 0.309E+01 0.227E+02 0.796E+02 -.185E+01 -.203E+01 -.519E+01 -.120E+01 0.526E-03 0.136E-03 -.102E-02
0.645E+02 -.346E+02 0.226E+02 -.702E+02 0.348E+02 -.224E+02 0.560E+01 -.257E+00 -.132E+00 0.293E-03 -.195E-03 -.895E-03
-.164E+02 -.900E+01 0.766E+02 0.180E+02 0.766E+01 -.818E+02 -.160E+01 0.129E+01 0.524E+01 0.197E-03 0.967E-04 0.569E-03
0.323E+02 -.636E+02 -.315E+02 -.359E+02 0.678E+02 0.314E+02 0.366E+01 -.421E+01 0.102E+00 0.104E-03 -.912E-03 0.224E-03
-.694E+02 -.370E+02 -.135E+02 0.745E+02 0.391E+02 0.120E+02 -.502E+01 -.207E+01 0.147E+01 0.195E-03 -.121E-02 0.284E-03
-.114E+02 0.109E+02 -.753E+02 0.117E+02 -.130E+02 0.807E+02 -.299E+00 0.198E+01 -.534E+01 0.269E-03 -.107E-02 -.347E-03
-.557E+02 -.239E+02 0.475E+02 0.585E+02 0.278E+02 -.506E+02 -.274E+01 -.380E+01 0.314E+01 0.453E-03 0.236E-03 -.699E-03
-.216E+02 0.662E+02 0.387E+02 0.215E+02 -.712E+02 -.415E+02 0.564E-02 0.497E+01 0.280E+01 -.135E-03 -.913E-03 -.596E-03
-.556E+02 0.284E+02 -.455E+02 0.583E+02 -.291E+02 0.505E+02 -.269E+01 0.721E+00 -.493E+01 0.425E-03 -.458E-03 0.941E-03
0.187E+02 -.557E+02 -.493E+02 -.172E+02 0.597E+02 0.528E+02 -.150E+01 -.405E+01 -.349E+01 -.683E-03 -.113E-02 0.184E-03
0.568E+02 0.358E+02 -.400E+02 -.600E+02 -.394E+02 0.428E+02 0.318E+01 0.366E+01 -.286E+01 -.375E-04 -.913E-03 -.606E-03
0.583E+02 -.324E+02 0.401E+02 -.615E+02 0.347E+02 -.442E+02 0.317E+01 -.227E+01 0.408E+01 -.533E-03 -.153E-02 -.764E-04
0.242E+02 0.361E+02 0.338E+02 -.243E+02 -.361E+02 -.337E+02 0.534E-01 -.248E-01 -.228E-01 0.932E-04 -.827E-04 0.227E-03
-----------------------------------------------------------------------------------------------
-.105E+01 -.456E+02 -.256E+01 -.782E-13 0.121E-12 -.142E-13 0.108E+01 0.456E+02 0.259E+01 -.124E-01 -.122E-01 -.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23219 6.28705 4.93891 -0.026142 0.055579 0.123685
5.83848 7.72584 4.43501 0.074809 0.003794 0.012951
5.70534 6.14842 6.50433 -0.010257 -0.050836 -0.030851
5.79498 4.96671 4.11938 0.055083 -0.066050 -0.130216
3.63023 6.15331 4.68425 -0.051878 -0.008934 -0.055634
5.30992 8.64930 3.48679 0.000441 0.001136 -0.050889
6.08428 7.23037 7.35744 0.002846 0.023380 -0.012516
7.16273 4.58941 3.91548 -0.005092 0.019823 0.004147
2.54415 6.84986 5.28036 -0.010561 -0.037555 0.063894
5.70526 9.64638 3.72446 0.003870 0.030026 0.030029
4.20971 8.68928 3.52252 -0.007331 -0.027743 -0.019350
5.62378 8.38783 2.46488 -0.007414 -0.053982 -0.046489
5.35184 8.05378 7.32901 0.008766 -0.002371 -0.001837
7.06878 7.63051 7.06964 0.004702 0.014924 -0.010572
6.14099 6.84649 8.38431 -0.008902 -0.054420 0.035166
7.69119 5.33812 3.30564 0.005070 0.022073 0.021462
7.15970 3.63026 3.37770 -0.051185 0.029526 0.001503
7.68088 4.45704 4.87696 -0.026343 0.045453 0.042891
2.86349 7.65148 5.96840 0.038694 -0.021387 -0.014091
1.92280 6.13451 5.84262 0.008721 0.026633 0.014403
1.92958 7.29575 4.48387 -0.020653 0.026090 -0.007804
4.73341 3.93594 3.04390 0.022756 0.024841 0.030119
-----------------------------------------------------------------------------------
total drift: 0.013248 0.012080 0.009320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9887925895 eV
energy without entropy= -115.9324405398 energy(sigma->0) = -115.97000857
d Force = 0.2426351E-02[ 0.146E-02, 0.339E-02] d Energy = 0.2433374E-02-0.702E-05
d Force =-0.7424851E+00[-0.709E+00,-0.776E+00] d Ewald =-0.7425012E+00 0.160E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002433 1 .order -0.002426 -0.003389 -0.001463
(g-gl).g = 0.867E-02 g.g = 0.760E-02 gl.gl = 0.152E-01
g(Force) = 0.760E-02 g(Stress)= 0.000E+00 ortho =-0.195E-03
gamma = 0.57057
trial = 0.45230
opt step = 0.79591 (harmonic = 0.79591) maximal distance =0.01241598
next E = -115.989341 (d E = -0.00298)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8925737E-03 (-0.7912959E-01)
number of electron 56.9999973 magnetization
augmentation part 3.0859438 magnetization
free energy = -0.115987901555E+03 energy without entropy= -0.115931549519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1559331E-02 (-0.1744820E-02)
number of electron 56.9999973 magnetization
augmentation part 3.0863242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
0.9406
free energy = -0.115989460886E+03 energy without entropy= -0.115933108791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.6785791E-04 (-0.3656553E-04)
number of electron 56.9999973 magnetization
augmentation part 3.0862078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
0.9679 2.2770
free energy = -0.115989393028E+03 energy without entropy= -0.115933040951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2290605E-04 (-0.2534060E-04)
number of electron 56.9999973 magnetization
augmentation part 3.0861729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.3144 0.9139 0.9139
free energy = -0.115989370122E+03 energy without entropy= -0.115933018068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4635555E-05 (-0.7279157E-05)
number of electron 56.9999973 magnetization
augmentation part 3.0861729 magnetization
free energy = -0.115989374758E+03 energy without entropy= -0.115933022673E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5835 2 -79.7634 3 -79.6609 4 -80.2001 5 -79.7329
6 -58.8938 7 -58.8255 8 -58.9448 9 -58.9930 10 -41.1336
11 -41.1997 12 -41.1472 13 -41.1303 14 -41.0501 15 -41.1018
16 -41.1836 17 -41.1294 18 -41.1934 19 -41.2987 20 -41.1377
21 -41.2179 22 -39.2318
E-fermi : -3.0176 XC(G=0): -2.5469 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1818 2.00000
2 -24.4277 2.00000
3 -24.2718 2.00000
4 -24.1342 2.00000
5 -16.7888 2.00000
6 -16.1195 2.00000
7 -15.9683 2.00000
8 -15.9216 2.00000
9 -12.6169 2.00000
10 -11.4550 2.00000
11 -11.2578 2.00000
12 -11.1484 2.00000
13 -10.3116 2.00000
14 -10.2391 2.00000
15 -10.1102 2.00000
16 -10.0987 2.00000
17 -10.0115 2.00000
18 -9.7581 2.00000
19 -9.7324 2.00000
20 -9.6120 2.00000
21 -7.4687 2.00000
22 -7.1740 2.00000
23 -6.9029 2.00000
24 -6.5253 2.00000
25 -6.3847 2.00000
26 -6.0649 2.00000
27 -5.9412 2.00000
28 -5.6648 2.00000
29 -3.0124 0.95544
30 -0.2552 -0.00000
31 0.7318 -0.00000
32 0.8350 -0.00000
33 0.9416 -0.00000
34 1.1070 -0.00000
35 1.1643 -0.00000
36 1.2572 -0.00000
37 1.7819 -0.00000
38 1.9283 -0.00000
39 2.0857 -0.00000
40 2.1813 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1824 2.00000
2 -24.4280 2.00000
3 -24.2722 2.00000
4 -24.1346 2.00000
5 -16.7885 2.00000
6 -16.1194 2.00000
7 -15.9688 2.00000
8 -15.9226 2.00000
9 -12.6164 2.00000
10 -11.4548 2.00000
11 -11.2582 2.00000
12 -11.1484 2.00000
13 -10.3133 2.00000
14 -10.2407 2.00000
15 -10.1107 2.00000
16 -10.0993 2.00000
17 -10.0111 2.00000
18 -9.7590 2.00000
19 -9.7337 2.00000
20 -9.6123 2.00000
21 -7.4723 2.00000
22 -7.1724 2.00000
23 -6.9025 2.00000
24 -6.5258 2.00000
25 -6.3866 2.00000
26 -6.0651 2.00000
27 -5.9414 2.00000
28 -5.6674 2.00000
29 -3.0144 0.97234
30 0.0180 -0.00000
31 0.1482 -0.00000
32 0.7732 -0.00000
33 1.1426 -0.00000
34 1.2869 -0.00000
35 1.3938 -0.00000
36 1.4251 -0.00000
37 1.6086 -0.00000
38 1.7118 -0.00000
39 1.7509 -0.00000
40 2.0676 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1823 2.00000
2 -24.4281 2.00000
3 -24.2722 2.00000
4 -24.1346 2.00000
5 -16.7888 2.00000
6 -16.1200 2.00000
7 -15.9686 2.00000
8 -15.9217 2.00000
9 -12.6174 2.00000
10 -11.4559 2.00000
11 -11.2583 2.00000
12 -11.1488 2.00000
13 -10.3090 2.00000
14 -10.2402 2.00000
15 -10.1115 2.00000
16 -10.1011 2.00000
17 -10.0126 2.00000
18 -9.7584 2.00000
19 -9.7336 2.00000
20 -9.6113 2.00000
21 -7.4673 2.00000
22 -7.1762 2.00000
23 -6.9025 2.00000
24 -6.5265 2.00000
25 -6.3861 2.00000
26 -6.0663 2.00000
27 -5.9406 2.00000
28 -5.6661 2.00000
29 -3.0210 1.02872
30 -0.0963 -0.00000
31 0.3079 -0.00000
32 0.9117 -0.00000
33 0.9780 -0.00000
34 1.1601 -0.00000
35 1.2747 -0.00000
36 1.4535 -0.00000
37 1.5159 -0.00000
38 1.6711 -0.00000
39 1.7950 -0.00000
40 2.2637 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1822 2.00000
2 -24.4281 2.00000
3 -24.2723 2.00000
4 -24.1346 2.00000
5 -16.7888 2.00000
6 -16.1194 2.00000
7 -15.9689 2.00000
8 -15.9220 2.00000
9 -12.6168 2.00000
10 -11.4555 2.00000
11 -11.2583 2.00000
12 -11.1497 2.00000
13 -10.3131 2.00000
14 -10.2392 2.00000
15 -10.1105 2.00000
16 -10.0960 2.00000
17 -10.0124 2.00000
18 -9.7599 2.00000
19 -9.7329 2.00000
20 -9.6139 2.00000
21 -7.4693 2.00000
22 -7.1743 2.00000
23 -6.9034 2.00000
24 -6.5247 2.00000
25 -6.3858 2.00000
26 -6.0653 2.00000
27 -5.9448 2.00000
28 -5.6651 2.00000
29 -3.0135 0.96498
30 -0.0221 -0.00000
31 0.1895 -0.00000
32 0.8532 -0.00000
33 1.0488 -0.00000
34 1.2200 -0.00000
35 1.2496 -0.00000
36 1.4471 -0.00000
37 1.5169 -0.00000
38 1.6622 -0.00000
39 1.9124 -0.00000
40 2.2193 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1823 2.00000
2 -24.4280 2.00000
3 -24.2722 2.00000
4 -24.1346 2.00000
5 -16.7883 2.00000
6 -16.1198 2.00000
7 -15.9688 2.00000
8 -15.9225 2.00000
9 -12.6165 2.00000
10 -11.4552 2.00000
11 -11.2583 2.00000
12 -11.1483 2.00000
13 -10.3101 2.00000
14 -10.2412 2.00000
15 -10.1116 2.00000
16 -10.1008 2.00000
17 -10.0116 2.00000
18 -9.7590 2.00000
19 -9.7345 2.00000
20 -9.6108 2.00000
21 -7.4698 2.00000
22 -7.1740 2.00000
23 -6.9013 2.00000
24 -6.5262 2.00000
25 -6.3872 2.00000
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34 1.1591 -0.00000
35 1.3070 -0.00000
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39 1.8861 -0.00000
40 1.9983 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1822 2.00000
2 -24.4281 2.00000
3 -24.2722 2.00000
4 -24.1346 2.00000
5 -16.7886 2.00000
6 -16.1198 2.00000
7 -15.9689 2.00000
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37 1.7143 -0.00000
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39 1.9419 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4281 2.00000
3 -24.2721 2.00000
4 -24.1346 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1820 2.00000
2 -24.4277 2.00000
3 -24.2718 2.00000
4 -24.1342 2.00000
5 -16.7880 2.00000
6 -16.1193 2.00000
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24 -6.5241 2.00000
25 -6.3863 2.00000
26 -6.0638 2.00000
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37 1.3472 -0.00000
38 2.1114 -0.00000
39 2.2273 -0.00000
40 2.3336 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.604 27.359 -0.006 -0.003 0.001 -0.012 -0.006 0.002
27.359 38.186 -0.009 -0.004 0.002 -0.017 -0.008 0.003
-0.006 -0.009 4.345 0.001 0.001 8.107 0.001 0.001
-0.003 -0.004 0.001 4.344 0.001 0.001 8.105 0.001
0.001 0.002 0.001 0.001 4.345 0.001 0.001 8.107
-0.012 -0.017 8.107 0.001 0.001 15.134 0.002 0.002
-0.006 -0.008 0.001 8.105 0.001 0.002 15.130 0.002
0.002 0.003 0.001 0.001 8.107 0.002 0.002 15.134
total augmentation occupancy for first ion, spin component: 1
12.955 -6.891 -0.109 -0.013 -0.137 0.037 0.001 0.050
-6.891 3.843 0.117 0.028 0.079 -0.033 -0.005 -0.027
-0.109 0.117 6.016 0.108 0.241 -1.990 -0.048 -0.113
-0.013 0.028 0.108 5.712 0.384 -0.049 -1.854 -0.159
-0.137 0.079 0.241 0.384 5.969 -0.113 -0.159 -1.955
0.037 -0.033 -1.990 -0.049 -0.113 0.682 0.020 0.046
0.001 -0.005 -0.048 -1.854 -0.159 0.020 0.627 0.062
0.050 -0.027 -0.113 -0.159 -1.955 0.046 0.062 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.32097 562.96167 423.44222 -257.90706 152.86748 6.43960
Hartree 1464.68261 1315.04084 1216.59977 -173.36329 101.90955 -3.59035
E(xc) -233.51679 -233.63024 -233.80959 -0.15408 0.23272 0.11005
Local -2860.83853 -2500.16681 -2269.75976 420.80414 -247.08280 -0.86681
n-local -116.38350 -118.76474 -119.77398 -2.71436 1.47761 0.39761
augment 21.79701 22.39747 22.93574 0.84658 -0.64432 -0.18621
Kinetic 927.08555 935.81130 944.55186 12.52635 -8.80387 -2.30898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6051417 -4.1029809 -3.5662160 0.0382985 -0.0436184 -0.0050895
in kB -5.7760763 -6.5737030 -5.7137104 0.0613611 -0.0698845 -0.0081542
external PRESSURE = -6.0211633 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.289E+01 0.237E+02 0.219E+01 -.348E+01 -.213E+02 -.104E+01 0.608E+00 -.230E+01 -.984E+00 -.200E-02 -.412E-02 -.264E-02
-.165E+03 -.154E+03 0.191E+02 0.192E+03 0.159E+03 -.242E+01 -.271E+02 -.507E+01 -.167E+02 0.296E-02 0.120E-01 0.181E-02
-.350E+02 0.159E+03 -.202E+03 0.346E+02 -.192E+03 0.212E+03 0.446E+00 0.328E+02 -.975E+01 -.640E-02 -.410E-02 0.247E-02
0.369E+02 0.191E+03 0.112E+03 -.608E+02 -.206E+03 -.122E+03 0.240E+02 0.156E+02 0.935E+01 -.945E-02 0.127E-01 -.529E-02
0.181E+03 0.122E+03 0.987E+02 -.185E+03 -.146E+03 -.122E+03 0.439E+01 0.237E+02 0.231E+02 -.752E-02 0.174E-02 -.120E-01
0.278E+02 -.168E+03 0.141E+03 -.301E+02 0.172E+03 -.146E+03 0.239E+01 -.473E+01 0.460E+01 0.518E-02 -.416E-02 -.189E-02
-.678E+02 -.110E+03 -.178E+03 0.699E+02 0.115E+03 0.182E+03 -.208E+01 -.500E+01 -.419E+01 0.156E-02 -.340E-02 0.238E-02
-.180E+03 0.105E+03 0.598E+02 0.187E+03 -.107E+03 -.611E+02 -.702E+01 0.233E+01 0.120E+01 0.172E-02 -.153E-02 0.552E-04
0.195E+03 -.627E+02 -.630E+02 -.201E+03 0.657E+02 0.659E+02 0.573E+01 -.294E+01 -.267E+01 -.155E-02 -.981E-02 -.162E-02
-.207E+02 -.745E+02 0.327E+01 0.228E+02 0.797E+02 -.204E+01 -.204E+01 -.520E+01 -.120E+01 0.268E-03 -.703E-03 -.656E-03
0.646E+02 -.345E+02 0.227E+02 -.702E+02 0.347E+02 -.226E+02 0.561E+01 -.246E+00 -.122E+00 0.863E-03 -.340E-03 -.503E-03
-.167E+02 -.878E+01 0.766E+02 0.183E+02 0.740E+01 -.819E+02 -.163E+01 0.132E+01 0.524E+01 -.906E-04 0.150E-03 0.131E-02
0.322E+02 -.636E+02 -.316E+02 -.359E+02 0.678E+02 0.315E+02 0.366E+01 -.421E+01 0.880E-01 0.141E-03 -.816E-03 0.278E-03
-.695E+02 -.370E+02 -.135E+02 0.746E+02 0.391E+02 0.120E+02 -.504E+01 -.207E+01 0.147E+01 0.114E-03 -.989E-03 0.430E-03
-.115E+02 0.111E+02 -.754E+02 0.118E+02 -.132E+02 0.808E+02 -.305E+00 0.200E+01 -.534E+01 0.218E-03 -.713E-03 -.244E-03
-.558E+02 -.237E+02 0.474E+02 0.586E+02 0.275E+02 -.505E+02 -.274E+01 -.377E+01 0.313E+01 0.103E-02 0.840E-03 -.124E-02
-.215E+02 0.662E+02 0.386E+02 0.215E+02 -.711E+02 -.413E+02 0.448E-02 0.495E+01 0.278E+01 0.668E-04 -.184E-02 -.108E-02
-.555E+02 0.285E+02 -.455E+02 0.581E+02 -.292E+02 0.504E+02 -.267E+01 0.727E+00 -.491E+01 0.113E-02 -.672E-03 0.172E-02
0.187E+02 -.555E+02 -.494E+02 -.172E+02 0.595E+02 0.528E+02 -.149E+01 -.401E+01 -.348E+01 -.672E-03 -.122E-02 -.577E-05
0.566E+02 0.361E+02 -.401E+02 -.598E+02 -.397E+02 0.430E+02 0.316E+01 0.369E+01 -.287E+01 0.854E-04 -.791E-03 -.680E-03
0.585E+02 -.325E+02 0.399E+02 -.618E+02 0.348E+02 -.440E+02 0.321E+01 -.228E+01 0.408E+01 -.183E-03 -.158E-02 -.153E-03
0.243E+02 0.362E+02 0.337E+02 -.243E+02 -.362E+02 -.337E+02 0.536E-01 -.246E-01 -.218E-01 -.405E-03 -.316E-03 0.904E-04
-----------------------------------------------------------------------------------------------
-.111E+01 -.452E+02 -.287E+01 0.220E-12 -.853E-13 0.711E-14 0.114E+01 0.453E+02 0.289E+01 -.129E-01 -.977E-02 -.174E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.23017 6.28878 4.93774 0.016035 0.127152 0.158471
5.83894 7.72980 4.43811 0.044304 -0.016540 0.005684
5.70247 6.14970 6.50418 -0.026302 -0.069752 -0.072400
5.79486 4.97206 4.11648 0.056154 -0.093345 -0.139651
3.62910 6.15763 4.67996 -0.041891 -0.029150 -0.073474
5.31097 8.64943 3.48394 0.009484 -0.034827 0.000661
6.08434 7.22974 7.35743 -0.016893 0.013731 -0.004974
7.16130 4.59118 3.91655 0.059648 -0.004462 -0.014842
2.54291 6.84809 5.28057 0.036053 0.018766 0.164763
5.70644 9.64608 3.71897 0.002870 0.059327 0.034301
4.21079 8.68758 3.51760 -0.008928 -0.020874 -0.021349
5.62827 8.38376 2.46568 -0.001538 -0.063385 -0.088768
5.35263 8.05339 7.33194 0.004538 0.008795 -0.002938
7.06844 7.62851 7.06998 0.028711 0.027419 -0.024212
6.14203 6.84330 8.38257 -0.008102 -0.056238 0.060316
7.69401 5.33804 3.30547 -0.018076 -0.003304 0.052458
7.15809 3.63057 3.37826 -0.057518 0.067850 0.026400
7.67926 4.45706 4.87975 -0.056558 0.057373 0.001151
2.86329 7.64989 5.97209 0.011090 -0.071594 -0.063590
1.92642 6.13001 5.84356 -0.004528 0.012967 0.022444
1.92510 7.29420 4.48923 -0.048366 0.047949 -0.048626
4.73389 3.93885 3.04580 0.019813 0.022141 0.028174
-----------------------------------------------------------------------------------
total drift: 0.015728 0.013034 0.006663
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9893747577 eV
energy without entropy= -115.9330226729 energy(sigma->0) = -115.97059073
d Force = 0.5761341E-03[ 0.406E-04, 0.111E-02] d Energy = 0.5821682E-03-0.603E-05
d Force =-0.5193595E+00[-0.500E+00,-0.539E+00] d Ewald =-0.5193664E+00 0.691E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2643874E-03 (-0.1283429E+00)
number of electron 56.9999998 magnetization
augmentation part 3.0843609 magnetization
free energy = -0.115989634509E+03 energy without entropy= -0.115933283833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2505577E-02 (-0.2844679E-02)
number of electron 56.9999998 magnetization
augmentation part 3.0848057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
0.9625
free energy = -0.115992140087E+03 energy without entropy= -0.115935789444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7794523E-04 (-0.5777009E-04)
number of electron 56.9999998 magnetization
augmentation part 3.0848217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
0.9753 2.3545
free energy = -0.115992062142E+03 energy without entropy= -0.115935711496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2712593E-04 (-0.3855245E-04)
number of electron 56.9999998 magnetization
augmentation part 3.0846077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
2.3581 0.8576 0.8576
free energy = -0.115992035016E+03 energy without entropy= -0.115935684453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.5105594E-05 (-0.9837181E-05)
number of electron 56.9999998 magnetization
augmentation part 3.0846077 magnetization
free energy = -0.115992040121E+03 energy without entropy= -0.115935689577E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5895 2 -79.7575 3 -79.6807 4 -80.1915 5 -79.7369
6 -58.8948 7 -58.8377 8 -58.9344 9 -58.9918 10 -41.1303
11 -41.2004 12 -41.1487 13 -41.1464 14 -41.0618 15 -41.1010
16 -41.1696 17 -41.1169 18 -41.1788 19 -41.3073 20 -41.1513
21 -41.2041 22 -39.2191
E-fermi : -2.9979 XC(G=0): -2.5469 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1787 2.00000
2 -24.4229 2.00000
3 -24.2762 2.00000
4 -24.1371 2.00000
5 -16.7813 2.00000
6 -16.1143 2.00000
7 -15.9791 2.00000
8 -15.9122 2.00000
9 -12.6135 2.00000
10 -11.4478 2.00000
11 -11.2565 2.00000
12 -11.1505 2.00000
13 -10.3108 2.00000
14 -10.2360 2.00000
15 -10.1097 2.00000
16 -10.0987 2.00000
17 -10.0101 2.00000
18 -9.7610 2.00000
19 -9.7354 2.00000
20 -9.6090 2.00000
21 -7.4626 2.00000
22 -7.1800 2.00000
23 -6.8979 2.00000
24 -6.5400 2.00000
25 -6.3801 2.00000
26 -6.0710 2.00000
27 -5.9479 2.00000
28 -5.6728 2.00000
29 -2.9926 0.95503
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34 1.1002 -0.00000
35 1.1664 -0.00000
36 1.2556 -0.00000
37 1.7847 -0.00000
38 1.9232 -0.00000
39 2.0911 -0.00000
40 2.1800 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1793 2.00000
2 -24.4232 2.00000
3 -24.2766 2.00000
4 -24.1375 2.00000
5 -16.7810 2.00000
6 -16.1142 2.00000
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22 -7.1784 2.00000
23 -6.8975 2.00000
24 -6.5404 2.00000
25 -6.3820 2.00000
26 -6.0712 2.00000
27 -5.9480 2.00000
28 -5.6754 2.00000
29 -2.9946 0.97217
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31 0.1459 -0.00000
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33 1.1415 -0.00000
34 1.2855 -0.00000
35 1.3941 -0.00000
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40 2.0706 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1793 2.00000
2 -24.4234 2.00000
3 -24.2766 2.00000
4 -24.1374 2.00000
5 -16.7813 2.00000
6 -16.1148 2.00000
7 -15.9793 2.00000
8 -15.9123 2.00000
9 -12.6139 2.00000
10 -11.4487 2.00000
11 -11.2569 2.00000
12 -11.1509 2.00000
13 -10.3082 2.00000
14 -10.2372 2.00000
15 -10.1107 2.00000
16 -10.1013 2.00000
17 -10.0110 2.00000
18 -9.7613 2.00000
19 -9.7366 2.00000
20 -9.6084 2.00000
21 -7.4610 2.00000
22 -7.1823 2.00000
23 -6.8976 2.00000
24 -6.5411 2.00000
25 -6.3814 2.00000
26 -6.0725 2.00000
27 -5.9473 2.00000
28 -5.6740 2.00000
29 -3.0014 1.02906
30 -0.0985 -0.00000
31 0.3105 -0.00000
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33 0.9730 -0.00000
34 1.1597 -0.00000
35 1.2758 -0.00000
36 1.4528 -0.00000
37 1.5189 -0.00000
38 1.6733 -0.00000
39 1.7946 -0.00000
40 2.2609 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1791 2.00000
2 -24.4234 2.00000
3 -24.2768 2.00000
4 -24.1375 2.00000
5 -16.7813 2.00000
6 -16.1142 2.00000
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8 -15.9125 2.00000
9 -12.6133 2.00000
10 -11.4482 2.00000
11 -11.2570 2.00000
12 -11.1519 2.00000
13 -10.3123 2.00000
14 -10.2362 2.00000
15 -10.1102 2.00000
16 -10.0958 2.00000
17 -10.0109 2.00000
18 -9.7628 2.00000
19 -9.7358 2.00000
20 -9.6109 2.00000
21 -7.4632 2.00000
22 -7.1803 2.00000
23 -6.8984 2.00000
24 -6.5394 2.00000
25 -6.3812 2.00000
26 -6.0714 2.00000
27 -5.9514 2.00000
28 -5.6731 2.00000
29 -2.9937 0.96439
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31 0.1895 -0.00000
32 0.8526 -0.00000
33 1.0503 -0.00000
34 1.2152 -0.00000
35 1.2504 -0.00000
36 1.4479 -0.00000
37 1.5124 -0.00000
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39 1.9132 -0.00000
40 2.2173 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1793 2.00000
2 -24.4233 2.00000
3 -24.2767 2.00000
4 -24.1374 2.00000
5 -16.7808 2.00000
6 -16.1146 2.00000
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18 -9.7619 2.00000
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33 0.7367 -0.00000
34 1.1533 -0.00000
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37 1.7470 -0.00000
38 1.8335 -0.00000
39 1.8891 -0.00000
40 1.9957 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1791 2.00000
2 -24.4233 2.00000
3 -24.2766 2.00000
4 -24.1375 2.00000
5 -16.7811 2.00000
6 -16.1145 2.00000
7 -15.9797 2.00000
8 -15.9124 2.00000
9 -12.6135 2.00000
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11 -11.2570 2.00000
12 -11.1518 2.00000
13 -10.3090 2.00000
14 -10.2370 2.00000
15 -10.1103 2.00000
16 -10.0977 2.00000
17 -10.0113 2.00000
18 -9.7628 2.00000
19 -9.7366 2.00000
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23 -6.8974 2.00000
24 -6.5398 2.00000
25 -6.3816 2.00000
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28 -5.6730 2.00000
29 -3.0012 1.02815
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35 1.3284 -0.00000
36 1.5407 -0.00000
37 1.7191 -0.00000
38 1.7948 -0.00000
39 1.9368 -0.00000
40 2.1092 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1792 2.00000
2 -24.4233 2.00000
3 -24.2766 2.00000
4 -24.1375 2.00000
5 -16.7808 2.00000
6 -16.1140 2.00000
7 -15.9799 2.00000
8 -15.9134 2.00000
9 -12.6125 2.00000
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12 -11.1512 2.00000
13 -10.3132 2.00000
14 -10.2372 2.00000
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19 -9.7369 2.00000
20 -9.6105 2.00000
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23 -6.8970 2.00000
24 -6.5391 2.00000
25 -6.3822 2.00000
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28 -5.6750 2.00000
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37 1.7884 -0.00000
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40 2.2013 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1789 2.00000
2 -24.4230 2.00000
3 -24.2763 2.00000
4 -24.1371 2.00000
5 -16.7805 2.00000
6 -16.1141 2.00000
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20 -9.6089 2.00000
21 -7.4631 2.00000
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23 -6.8954 2.00000
24 -6.5388 2.00000
25 -6.3816 2.00000
26 -6.0699 2.00000
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31 0.4491 -0.00000
32 0.4691 -0.00000
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36 1.2319 -0.00000
37 1.3489 -0.00000
38 2.1140 -0.00000
39 2.2267 -0.00000
40 2.3318 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.605 27.360 -0.006 -0.003 0.001 -0.012 -0.006 0.002
27.360 38.187 -0.009 -0.004 0.001 -0.017 -0.008 0.003
-0.006 -0.009 4.345 0.001 0.001 8.107 0.001 0.001
-0.003 -0.004 0.001 4.345 0.001 0.001 8.105 0.001
0.001 0.001 0.001 0.001 4.345 0.001 0.001 8.107
-0.012 -0.017 8.107 0.001 0.001 15.133 0.002 0.002
-0.006 -0.008 0.001 8.105 0.001 0.002 15.131 0.002
0.002 0.003 0.001 0.001 8.107 0.002 0.002 15.134
total augmentation occupancy for first ion, spin component: 1
12.923 -6.872 -0.085 0.029 -0.128 0.027 -0.015 0.046
-6.872 3.832 0.103 0.004 0.074 -0.028 0.005 -0.025
-0.085 0.103 5.969 0.091 0.253 -1.972 -0.042 -0.117
0.029 0.004 0.091 5.734 0.407 -0.043 -1.862 -0.168
-0.128 0.074 0.253 0.407 5.953 -0.117 -0.167 -1.949
0.027 -0.028 -1.972 -0.043 -0.117 0.675 0.018 0.047
-0.015 0.005 -0.042 -1.862 -0.167 0.018 0.630 0.066
0.046 -0.025 -0.117 -0.168 -1.949 0.047 0.066 0.664
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.04560 557.02066 428.06210 -255.68319 152.32412 7.34197
Hartree 1464.94963 1311.61390 1219.13112 -172.24111 101.62045 -3.39018
E(xc) -233.49626 -233.61544 -233.78963 -0.15208 0.23613 0.11055
Local -2861.75208 -2491.17068 -2276.66308 417.61745 -246.22164 -1.88020
n-local -116.34615 -118.82349 -119.61693 -2.64428 1.43842 0.47099
augment 21.78104 22.41097 22.90471 0.83309 -0.64507 -0.19691
Kinetic 926.94160 936.07830 944.14690 12.30945 -8.84200 -2.51129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6291039 -4.2382484 -3.5772769 0.0393391 -0.0895957 -0.0550749
in kB -5.8144680 -6.7904255 -5.7314320 0.0630282 -0.1435483 -0.0882398
external PRESSURE = -6.1121085 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.334E+01 0.241E+02 0.233E+01 -.388E+01 -.216E+02 -.113E+01 0.572E+00 -.243E+01 -.119E+01 0.126E-03 0.437E-02 0.742E-02
-.165E+03 -.155E+03 0.179E+02 0.192E+03 0.161E+03 -.110E+01 -.271E+02 -.526E+01 -.168E+02 0.103E-01 0.143E-01 0.198E-01
-.343E+02 0.160E+03 -.202E+03 0.338E+02 -.192E+03 0.212E+03 0.482E+00 0.328E+02 -.986E+01 -.164E-01 -.416E-02 -.409E-02
0.371E+02 0.189E+03 0.113E+03 -.612E+02 -.205E+03 -.123E+03 0.240E+02 0.152E+02 0.960E+01 0.872E-02 0.859E-02 -.148E-01
0.180E+03 0.121E+03 0.101E+03 -.185E+03 -.145E+03 -.124E+03 0.442E+01 0.235E+02 0.236E+02 -.185E-01 0.138E-01 -.102E-01
0.276E+02 -.167E+03 0.142E+03 -.300E+02 0.172E+03 -.146E+03 0.240E+01 -.470E+01 0.463E+01 0.762E-02 -.739E-02 0.214E-02
-.680E+02 -.109E+03 -.178E+03 0.701E+02 0.114E+03 0.182E+03 -.210E+01 -.504E+01 -.418E+01 0.441E-03 -.112E-02 0.349E-02
-.181E+03 0.105E+03 0.591E+02 0.188E+03 -.108E+03 -.603E+02 -.701E+01 0.234E+01 0.116E+01 0.216E-02 0.183E-02 0.326E-02
0.195E+03 -.622E+02 -.639E+02 -.201E+03 0.652E+02 0.667E+02 0.571E+01 -.289E+01 -.276E+01 0.102E-02 -.780E-02 0.848E-02
-.207E+02 -.744E+02 0.349E+01 0.227E+02 0.797E+02 -.228E+01 -.204E+01 -.520E+01 -.118E+01 0.991E-03 -.296E-03 0.426E-03
0.645E+02 -.344E+02 0.230E+02 -.701E+02 0.346E+02 -.229E+02 0.561E+01 -.234E+00 -.107E+00 -.213E-03 -.442E-03 0.150E-03
-.169E+02 -.851E+01 0.765E+02 0.186E+02 0.709E+01 -.819E+02 -.165E+01 0.135E+01 0.523E+01 0.449E-03 -.118E-03 -.189E-04
0.322E+02 -.636E+02 -.318E+02 -.359E+02 0.679E+02 0.317E+02 0.367E+01 -.423E+01 0.690E-01 -.485E-03 -.157E-03 0.415E-03
-.696E+02 -.369E+02 -.135E+02 0.747E+02 0.390E+02 0.120E+02 -.505E+01 -.207E+01 0.147E+01 0.502E-03 -.334E-03 0.611E-03
-.116E+02 0.114E+02 -.753E+02 0.119E+02 -.134E+02 0.807E+02 -.312E+00 0.202E+01 -.532E+01 0.981E-04 -.348E-03 0.891E-04
-.560E+02 -.236E+02 0.473E+02 0.587E+02 0.273E+02 -.504E+02 -.276E+01 -.375E+01 0.313E+01 0.352E-04 0.739E-03 0.177E-03
-.215E+02 0.662E+02 0.385E+02 0.214E+02 -.711E+02 -.413E+02 0.196E-01 0.495E+01 0.278E+01 -.514E-04 -.240E-03 0.117E-03
-.553E+02 0.286E+02 -.456E+02 0.579E+02 -.293E+02 0.505E+02 -.265E+01 0.730E+00 -.490E+01 0.152E-03 0.419E-03 0.166E-02
0.187E+02 -.554E+02 -.495E+02 -.172E+02 0.594E+02 0.529E+02 -.150E+01 -.401E+01 -.348E+01 -.154E-03 -.186E-02 0.104E-02
0.565E+02 0.364E+02 -.402E+02 -.597E+02 -.402E+02 0.431E+02 0.315E+01 0.372E+01 -.288E+01 0.116E-02 0.519E-03 0.493E-03
0.587E+02 -.324E+02 0.395E+02 -.619E+02 0.347E+02 -.436E+02 0.322E+01 -.227E+01 0.405E+01 0.271E-03 -.118E-02 0.136E-02
0.244E+02 0.364E+02 0.337E+02 -.244E+02 -.364E+02 -.337E+02 0.547E-01 -.241E-01 -.202E-01 -.516E-03 -.424E-03 -.166E-05
-----------------------------------------------------------------------------------------------
-.115E+01 -.445E+02 -.303E+01 0.675E-13 0.639E-13 0.142E-13 0.117E+01 0.445E+02 0.302E+01 -.226E-02 0.186E-01 0.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22802 6.29308 4.93910 0.033785 0.053071 0.011691
5.84026 7.73427 4.44194 0.008872 -0.007173 -0.011115
5.69856 6.15003 6.50274 -0.006652 -0.047604 -0.001399
5.79569 4.97687 4.11056 -0.032069 -0.000234 -0.064786
3.62701 6.16230 4.67352 0.010610 -0.031804 -0.054384
5.31240 8.64899 3.48052 0.038098 -0.042204 0.034693
6.08412 7.22922 7.35732 -0.011303 -0.039107 0.029306
7.16061 4.59323 3.91758 0.102297 -0.019030 -0.022572
2.54205 6.84628 5.28370 0.012864 0.055746 0.078351
5.70791 9.64676 3.71297 -0.013881 0.046606 0.023138
4.21193 8.68517 3.51131 0.001171 -0.017338 -0.020069
5.63365 8.37775 2.46510 -0.003915 -0.060918 -0.090532
5.35366 8.05308 7.33542 -0.007616 0.020278 -0.007107
7.06853 7.62659 7.06996 0.029019 0.026300 -0.034362
6.14314 6.83848 8.38152 -0.010645 -0.039805 0.040237
7.69708 5.33788 3.30618 -0.016605 -0.011160 0.063461
7.15516 3.63214 3.37939 -0.042149 0.070438 0.033098
7.67632 4.45808 4.88312 -0.071751 0.061806 -0.027957
2.86326 7.64673 5.97542 0.012710 -0.059353 -0.051366
1.93068 6.12484 5.84508 -0.027378 -0.015657 0.050550
1.91886 7.29318 4.49482 -0.026450 0.035471 -0.007221
4.73482 3.94274 3.04858 0.020988 0.021672 0.028344
-----------------------------------------------------------------------------------
total drift: 0.022555 0.007411 0.013082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9920401213 eV
energy without entropy= -115.9356895771 energy(sigma->0) = -115.97325661
d Force = 0.2645722E-02[ 0.190E-02, 0.339E-02] d Energy = 0.2665364E-02-0.196E-04
d Force = 0.5964932E+00[ 0.631E+00, 0.562E+00] d Ewald = 0.5965034E+00-0.102E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002665 1 .order -0.002646 -0.003395 -0.001896
(g-gl).g = 0.869E-02 g.g = 0.926E-02 gl.gl = 0.760E-02
g(Force) = 0.926E-02 g(Stress)= 0.000E+00 ortho = 0.118E-03
gamma = 1.14295
trial = 0.36136
opt step = 0.81868 (harmonic = 0.81868) maximal distance =0.01267632
next E = -115.993220 (d E = -0.00385)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2644037E-02 (-0.2055788E+00)
number of electron 57.0000018 magnetization
augmentation part 3.0822695 magnetization
free energy = -0.115989390978E+03 energy without entropy= -0.115933042150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4023178E-02 (-0.4577683E-02)
number of electron 57.0000018 magnetization
augmentation part 3.0829392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
0.9617
free energy = -0.115993414156E+03 energy without entropy= -0.115937065351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1320408E-03 (-0.9281226E-04)
number of electron 57.0000018 magnetization
augmentation part 3.0829077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6663
0.9749 2.3578
free energy = -0.115993282115E+03 energy without entropy= -0.115936933325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6190062E-04 (-0.6262375E-04)
number of electron 57.0000018 magnetization
augmentation part 3.0825777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.3627 0.8770 0.8212
free energy = -0.115993220215E+03 energy without entropy= -0.115936871549E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7781426E-05 (-0.1600936E-04)
number of electron 57.0000018 magnetization
augmentation part 3.0826842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
2.4721 0.8620 0.9420 0.9420
free energy = -0.115993227996E+03 energy without entropy= -0.115936879356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.1738101E-05 (-0.2903283E-05)
number of electron 57.0000018 magnetization
augmentation part 3.0826842 magnetization
free energy = -0.115993226258E+03 energy without entropy= -0.115936877612E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5972 2 -79.7568 3 -79.7065 4 -80.1758 5 -79.7428
6 -58.8944 7 -58.8524 8 -58.9226 9 -58.9928 10 -41.1260
11 -41.2013 12 -41.1511 13 -41.1707 14 -41.0805 15 -41.1038
16 -41.1495 17 -41.0981 18 -41.1582 19 -41.3200 20 -41.1698
21 -41.1858 22 -39.2014
E-fermi : -2.9709 XC(G=0): -2.5446 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1749 2.00000
2 -24.4159 2.00000
3 -24.2838 2.00000
4 -24.1403 2.00000
5 -16.7719 2.00000
6 -16.1089 2.00000
7 -15.9948 2.00000
8 -15.8981 2.00000
9 -12.6096 2.00000
10 -11.4398 2.00000
11 -11.2545 2.00000
12 -11.1534 2.00000
13 -10.3094 2.00000
14 -10.2316 2.00000
15 -10.1101 2.00000
16 -10.0992 2.00000
17 -10.0085 2.00000
18 -9.7646 2.00000
19 -9.7387 2.00000
20 -9.6060 2.00000
21 -7.4543 2.00000
22 -7.1886 2.00000
23 -6.8923 2.00000
24 -6.5605 2.00000
25 -6.3744 2.00000
26 -6.0807 2.00000
27 -5.9583 2.00000
28 -5.6819 2.00000
29 -2.9655 0.95452
30 -0.2556 -0.00000
31 0.7214 -0.00000
32 0.8416 -0.00000
33 0.9413 -0.00000
34 1.0940 -0.00000
35 1.1690 -0.00000
36 1.2540 -0.00000
37 1.7882 -0.00000
38 1.9175 -0.00000
39 2.1002 -0.00000
40 2.1794 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1755 2.00000
2 -24.4162 2.00000
3 -24.2842 2.00000
4 -24.1407 2.00000
5 -16.7716 2.00000
6 -16.1088 2.00000
7 -15.9952 2.00000
8 -15.8993 2.00000
9 -12.6091 2.00000
10 -11.4396 2.00000
11 -11.2548 2.00000
12 -11.1534 2.00000
13 -10.3111 2.00000
14 -10.2333 2.00000
15 -10.1102 2.00000
16 -10.1002 2.00000
17 -10.0080 2.00000
18 -9.7656 2.00000
19 -9.7401 2.00000
20 -9.6064 2.00000
21 -7.4580 2.00000
22 -7.1868 2.00000
23 -6.8920 2.00000
24 -6.5609 2.00000
25 -6.3762 2.00000
26 -6.0809 2.00000
27 -5.9583 2.00000
28 -5.6847 2.00000
29 -2.9676 0.97199
30 0.0214 -0.00000
31 0.1446 -0.00000
32 0.7631 -0.00000
33 1.1415 -0.00000
34 1.2840 -0.00000
35 1.3918 -0.00000
36 1.4203 -0.00000
37 1.6095 -0.00000
38 1.7037 -0.00000
39 1.7592 -0.00000
40 2.0741 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1755 2.00000
2 -24.4164 2.00000
3 -24.2842 2.00000
4 -24.1406 2.00000
5 -16.7719 2.00000
6 -16.1094 2.00000
7 -15.9951 2.00000
8 -15.8983 2.00000
9 -12.6100 2.00000
10 -11.4407 2.00000
11 -11.2549 2.00000
12 -11.1538 2.00000
13 -10.3069 2.00000
14 -10.2328 2.00000
15 -10.1108 2.00000
16 -10.1022 2.00000
17 -10.0093 2.00000
18 -9.7649 2.00000
19 -9.7398 2.00000
20 -9.6056 2.00000
21 -7.4526 2.00000
22 -7.1909 2.00000
23 -6.8921 2.00000
24 -6.5616 2.00000
25 -6.3757 2.00000
26 -6.0823 2.00000
27 -5.9577 2.00000
28 -5.6831 2.00000
29 -2.9744 1.02945
30 -0.1012 -0.00000
31 0.3149 -0.00000
32 0.9023 -0.00000
33 0.9665 -0.00000
34 1.1591 -0.00000
35 1.2763 -0.00000
36 1.4536 -0.00000
37 1.5246 -0.00000
38 1.6772 -0.00000
39 1.7951 -0.00000
40 2.2572 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1753 2.00000
2 -24.4164 2.00000
3 -24.2844 2.00000
4 -24.1406 2.00000
5 -16.7719 2.00000
6 -16.1088 2.00000
7 -15.9955 2.00000
8 -15.8984 2.00000
9 -12.6094 2.00000
10 -11.4402 2.00000
11 -11.2551 2.00000
12 -11.1548 2.00000
13 -10.3110 2.00000
14 -10.2318 2.00000
15 -10.1108 2.00000
16 -10.0961 2.00000
17 -10.0093 2.00000
18 -9.7665 2.00000
19 -9.7391 2.00000
20 -9.6080 2.00000
21 -7.4549 2.00000
22 -7.1888 2.00000
23 -6.8928 2.00000
24 -6.5601 2.00000
25 -6.3756 2.00000
26 -6.0811 2.00000
27 -5.9617 2.00000
28 -5.6822 2.00000
29 -2.9666 0.96365
30 -0.0276 -0.00000
31 0.1907 -0.00000
32 0.8513 -0.00000
33 1.0523 -0.00000
34 1.2091 -0.00000
35 1.2524 -0.00000
36 1.4512 -0.00000
37 1.5089 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1753 2.00000
2 -24.4163 2.00000
3 -24.2842 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4160 2.00000
3 -24.2838 2.00000
4 -24.1403 2.00000
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40 2.3291 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.605 27.360 -0.006 -0.003 0.001 -0.012 -0.005 0.002
27.360 38.188 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.006 -0.009 4.345 0.001 0.001 8.106 0.001 0.001
-0.003 -0.004 0.001 4.345 0.001 0.001 8.106 0.001
0.001 0.001 0.001 0.001 4.345 0.001 0.001 8.107
-0.012 -0.017 8.106 0.001 0.001 15.133 0.002 0.002
-0.005 -0.007 0.001 8.106 0.001 0.002 15.131 0.003
0.002 0.002 0.001 0.001 8.107 0.002 0.003 15.134
total augmentation occupancy for first ion, spin component: 1
12.875 -6.844 -0.048 0.088 -0.111 0.012 -0.038 0.040
-6.844 3.816 0.081 -0.031 0.064 -0.019 0.018 -0.021
-0.048 0.081 5.908 0.067 0.267 -1.948 -0.033 -0.122
0.088 -0.031 0.067 5.763 0.437 -0.034 -1.874 -0.179
-0.111 0.064 0.267 0.437 5.928 -0.121 -0.179 -1.939
0.012 -0.019 -1.948 -0.034 -0.121 0.666 0.014 0.049
-0.038 0.018 -0.033 -1.874 -0.179 0.014 0.634 0.070
0.040 -0.021 -0.122 -0.179 -1.939 0.049 0.070 0.660
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.84771 549.51503 433.91325 -252.84103 151.59087 8.50099
Hartree 1465.22747 1307.24901 1222.34931 -170.79973 101.22030 -3.13536
E(xc) -233.46742 -233.59366 -233.76148 -0.14944 0.24022 0.11114
Local -2862.73424 -2479.76158 -2285.41940 413.53252 -245.04635 -3.18046
n-local -116.30636 -118.90410 -119.42117 -2.55225 1.38686 0.56485
augment 21.76273 22.42889 22.86662 0.81586 -0.64567 -0.21041
Kinetic 926.76275 936.40815 943.61826 12.03237 -8.88189 -2.77081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6598347 -4.4107198 -3.6070884 0.0383055 -0.1356586 -0.1200643
in kB -5.8637042 -7.0667553 -5.7791952 0.0613721 -0.2173492 -0.1923643
external PRESSURE = -6.2365516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.392E+01 0.245E+02 0.253E+01 -.439E+01 -.219E+02 -.126E+01 0.526E+00 -.259E+01 -.147E+01 0.904E-04 -.133E-02 0.974E-02
-.165E+03 -.157E+03 0.163E+02 0.192E+03 0.162E+03 0.538E+00 -.271E+02 -.551E+01 -.169E+02 0.411E-02 0.121E-01 0.205E-01
-.334E+02 0.160E+03 -.202E+03 0.329E+02 -.193E+03 0.213E+03 0.522E+00 0.328E+02 -.100E+02 -.146E-01 -.885E-03 0.371E-02
0.374E+02 0.187E+03 0.114E+03 -.617E+02 -.202E+03 -.124E+03 0.241E+02 0.148E+02 0.992E+01 0.544E-02 0.813E-02 -.132E-01
0.180E+03 0.120E+03 0.103E+03 -.184E+03 -.144E+03 -.127E+03 0.444E+01 0.232E+02 0.241E+02 -.125E-01 0.152E-01 -.803E-02
0.275E+02 -.166E+03 0.142E+03 -.298E+02 0.171E+03 -.147E+03 0.241E+01 -.466E+01 0.467E+01 0.255E-02 -.174E-02 -.418E-02
-.682E+02 -.109E+03 -.178E+03 0.704E+02 0.114E+03 0.182E+03 -.212E+01 -.508E+01 -.418E+01 -.576E-03 -.274E-02 0.332E-02
-.181E+03 0.106E+03 0.582E+02 0.189E+03 -.108E+03 -.594E+02 -.699E+01 0.235E+01 0.112E+01 -.558E-02 0.430E-02 0.506E-02
0.195E+03 -.616E+02 -.649E+02 -.200E+03 0.645E+02 0.677E+02 0.569E+01 -.282E+01 -.286E+01 0.244E-03 -.489E-02 0.107E-01
-.207E+02 -.744E+02 0.376E+01 0.227E+02 0.796E+02 -.258E+01 -.204E+01 -.519E+01 -.117E+01 0.525E-03 -.635E-04 -.851E-04
0.645E+02 -.342E+02 0.233E+02 -.701E+02 0.344E+02 -.232E+02 0.561E+01 -.219E+00 -.880E-01 -.243E-03 -.311E-03 -.258E-03
-.172E+02 -.816E+01 0.765E+02 0.189E+02 0.671E+01 -.818E+02 -.168E+01 0.139E+01 0.521E+01 0.127E-03 0.663E-04 -.535E-03
0.321E+02 -.636E+02 -.320E+02 -.358E+02 0.679E+02 0.320E+02 0.367E+01 -.425E+01 0.448E-01 -.284E-04 -.887E-03 0.721E-03
-.697E+02 -.367E+02 -.136E+02 0.747E+02 0.388E+02 0.120E+02 -.506E+01 -.206E+01 0.147E+01 -.381E-03 -.758E-03 0.114E-02
-.117E+02 0.117E+02 -.752E+02 0.120E+02 -.137E+02 0.805E+02 -.320E+00 0.204E+01 -.530E+01 -.819E-04 -.144E-03 -.967E-03
-.562E+02 -.234E+02 0.472E+02 0.589E+02 0.271E+02 -.503E+02 -.277E+01 -.373E+01 0.313E+01 -.485E-03 0.966E-03 0.392E-03
-.214E+02 0.663E+02 0.384E+02 0.213E+02 -.712E+02 -.412E+02 0.385E-01 0.494E+01 0.277E+01 -.770E-03 0.201E-03 0.444E-03
-.550E+02 0.287E+02 -.457E+02 0.576E+02 -.294E+02 0.505E+02 -.262E+01 0.733E+00 -.489E+01 -.589E-03 0.800E-03 0.212E-02
0.187E+02 -.553E+02 -.497E+02 -.171E+02 0.593E+02 0.531E+02 -.151E+01 -.402E+01 -.349E+01 0.497E-04 -.135E-02 0.178E-02
0.563E+02 0.369E+02 -.403E+02 -.595E+02 -.407E+02 0.432E+02 0.314E+01 0.377E+01 -.289E+01 0.100E-02 0.537E-03 0.126E-02
0.588E+02 -.324E+02 0.391E+02 -.620E+02 0.346E+02 -.431E+02 0.323E+01 -.226E+01 0.400E+01 -.695E-04 -.603E-03 0.162E-02
0.245E+02 0.366E+02 0.337E+02 -.246E+02 -.366E+02 -.337E+02 0.561E-01 -.235E-01 -.181E-01 0.111E-03 0.368E-03 0.655E-03
-----------------------------------------------------------------------------------------------
-.115E+01 -.437E+02 -.320E+01 -.213E-13 0.107E-12 0.142E-13 0.120E+01 0.436E+02 0.317E+01 -.217E-01 0.270E-01 0.359E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22530 6.29852 4.94081 0.058778 -0.036735 -0.185793
5.84194 7.73993 4.44680 -0.039650 0.005357 -0.033853
5.69361 6.15044 6.50092 0.017350 -0.021142 0.090898
5.79675 4.98295 4.10307 -0.141910 0.114735 0.026290
3.62437 6.16822 4.66536 0.069874 -0.030226 -0.027857
5.31420 8.64842 3.47619 0.078284 -0.052097 0.076504
6.08384 7.22856 7.35718 -0.004747 -0.107263 0.073058
7.15974 4.59582 3.91888 0.157106 -0.036815 -0.030717
2.54097 6.84398 5.28766 -0.015483 0.103249 -0.030201
5.70976 9.64761 3.70538 -0.033831 0.031235 0.010492
4.21337 8.68212 3.50335 0.012638 -0.014017 -0.017265
5.64046 8.37015 2.46435 -0.006806 -0.058685 -0.091517
5.35496 8.05268 7.33983 -0.023876 0.035441 -0.011688
7.06864 7.62415 7.06994 0.030913 0.025206 -0.046900
6.14454 6.83239 8.38020 -0.013895 -0.019651 0.016416
7.70096 5.33767 3.30708 -0.016155 -0.023233 0.079418
7.15144 3.63412 3.38082 -0.022913 0.075090 0.043303
7.67261 4.45937 4.88739 -0.091733 0.067430 -0.065661
2.86321 7.64272 5.97962 0.014950 -0.045347 -0.035839
1.93607 6.11829 5.84700 -0.054138 -0.051456 0.085279
1.91097 7.29188 4.50190 0.002553 0.018158 0.046490
4.73600 3.94766 3.05210 0.022690 0.020766 0.029146
-----------------------------------------------------------------------------------
total drift: 0.030092 0.011027 0.010385
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9932262581 eV
energy without entropy= -115.9368776122 energy(sigma->0) = -115.97444338
d Force = 0.1226486E-02[ 0.530E-04, 0.240E-02] d Energy = 0.1186137E-02 0.403E-04
d Force = 0.8523180E+00[ 0.907E+00, 0.798E+00] d Ewald = 0.8523423E+00-0.243E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3803036E-03 (-0.1113762E+00)
number of electron 57.0000022 magnetization
augmentation part 3.0808417 magnetization
free energy = -0.115993608300E+03 energy without entropy= -0.115937261124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2205577E-02 (-0.2480115E-02)
number of electron 57.0000022 magnetization
augmentation part 3.0810135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9432
0.9432
free energy = -0.115995813877E+03 energy without entropy= -0.115939466569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5741282E-04 (-0.4966634E-04)
number of electron 57.0000022 magnetization
augmentation part 3.0810486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
0.9641 2.3820
free energy = -0.115995756464E+03 energy without entropy= -0.115939409174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4842862E-05 (-0.3637895E-04)
number of electron 57.0000022 magnetization
augmentation part 3.0807150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
2.3502 0.8457 0.8457
free energy = -0.115995751621E+03 energy without entropy= -0.115939404472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3268932E-05 (-0.8252596E-05)
number of electron 57.0000022 magnetization
augmentation part 3.0807150 magnetization
free energy = -0.115995754890E+03 energy without entropy= -0.115939407705E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5964 2 -79.7549 3 -79.7130 4 -80.1712 5 -79.7385
6 -58.8962 7 -58.8581 8 -58.9206 9 -58.9936 10 -41.1184
11 -41.1899 12 -41.1355 13 -41.1665 14 -41.0740 15 -41.1103
16 -41.1642 17 -41.1110 18 -41.1721 19 -41.3412 20 -41.1646
21 -41.1865 22 -39.1936
E-fermi : -2.9539 XC(G=0): -2.5478 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1668 2.00000
2 -24.4014 2.00000
3 -24.2764 2.00000
4 -24.1431 2.00000
5 -16.7678 2.00000
6 -16.1037 2.00000
7 -15.9925 2.00000
8 -15.9032 2.00000
9 -12.6045 2.00000
10 -11.4345 2.00000
11 -11.2487 2.00000
12 -11.1511 2.00000
13 -10.3072 2.00000
14 -10.2279 2.00000
15 -10.1054 2.00000
16 -10.0991 2.00000
17 -10.0041 2.00000
18 -9.7606 2.00000
19 -9.7343 2.00000
20 -9.6053 2.00000
21 -7.4680 2.00000
22 -7.1937 2.00000
23 -6.8937 2.00000
24 -6.5655 2.00000
25 -6.3744 2.00000
26 -6.0833 2.00000
27 -5.9627 2.00000
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29 -2.9485 0.95411
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34 1.0895 -0.00000
35 1.1662 -0.00000
36 1.2517 -0.00000
37 1.7848 -0.00000
38 1.9148 -0.00000
39 2.0953 -0.00000
40 2.1774 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1673 2.00000
2 -24.4017 2.00000
3 -24.2768 2.00000
4 -24.1435 2.00000
5 -16.7676 2.00000
6 -16.1037 2.00000
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22 -7.1920 2.00000
23 -6.8934 2.00000
24 -6.5659 2.00000
25 -6.3762 2.00000
26 -6.0836 2.00000
27 -5.9628 2.00000
28 -5.6862 2.00000
29 -2.9505 0.97177
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31 0.1448 -0.00000
32 0.7608 -0.00000
33 1.1368 -0.00000
34 1.2813 -0.00000
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40 2.0701 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1673 2.00000
2 -24.4019 2.00000
3 -24.2768 2.00000
4 -24.1434 2.00000
5 -16.7678 2.00000
6 -16.1042 2.00000
7 -15.9927 2.00000
8 -15.9033 2.00000
9 -12.6049 2.00000
10 -11.4354 2.00000
11 -11.2492 2.00000
12 -11.1515 2.00000
13 -10.3046 2.00000
14 -10.2292 2.00000
15 -10.1061 2.00000
16 -10.1020 2.00000
17 -10.0049 2.00000
18 -9.7610 2.00000
19 -9.7353 2.00000
20 -9.6049 2.00000
21 -7.4664 2.00000
22 -7.1959 2.00000
23 -6.8935 2.00000
24 -6.5666 2.00000
25 -6.3757 2.00000
26 -6.0849 2.00000
27 -5.9622 2.00000
28 -5.6846 2.00000
29 -2.9574 1.02971
30 -0.1021 -0.00000
31 0.3112 -0.00000
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33 0.9624 -0.00000
34 1.1580 -0.00000
35 1.2729 -0.00000
36 1.4525 -0.00000
37 1.5225 -0.00000
38 1.6757 -0.00000
39 1.7953 -0.00000
40 2.2563 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1672 2.00000
2 -24.4019 2.00000
3 -24.2770 2.00000
4 -24.1435 2.00000
5 -16.7678 2.00000
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12 -11.1524 2.00000
13 -10.3087 2.00000
14 -10.2282 2.00000
15 -10.1062 2.00000
16 -10.0958 2.00000
17 -10.0049 2.00000
18 -9.7625 2.00000
19 -9.7346 2.00000
20 -9.6073 2.00000
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22 -7.1939 2.00000
23 -6.8942 2.00000
24 -6.5651 2.00000
25 -6.3755 2.00000
26 -6.0837 2.00000
27 -5.9662 2.00000
28 -5.6837 2.00000
29 -2.9495 0.96315
30 -0.0307 -0.00000
31 0.1890 -0.00000
32 0.8452 -0.00000
33 1.0532 -0.00000
34 1.2079 -0.00000
35 1.2506 -0.00000
36 1.4446 -0.00000
37 1.5087 -0.00000
38 1.6533 -0.00000
39 1.9111 -0.00000
40 2.2155 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1673 2.00000
2 -24.4017 2.00000
3 -24.2769 2.00000
4 -24.1434 2.00000
5 -16.7674 2.00000
6 -16.1040 2.00000
7 -15.9928 2.00000
8 -15.9043 2.00000
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11 -11.2490 2.00000
12 -11.1509 2.00000
13 -10.3057 2.00000
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17 -10.0038 2.00000
18 -9.7616 2.00000
19 -9.7362 2.00000
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21 -7.4690 2.00000
22 -7.1935 2.00000
23 -6.8923 2.00000
24 -6.5663 2.00000
25 -6.3768 2.00000
26 -6.0840 2.00000
27 -5.9612 2.00000
28 -5.6864 2.00000
29 -2.9588 1.04149
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33 0.7334 -0.00000
34 1.1455 -0.00000
35 1.3001 -0.00000
36 1.5503 -0.00000
37 1.7397 -0.00000
38 1.8316 -0.00000
39 1.8924 -0.00000
40 1.9938 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1672 2.00000
2 -24.4018 2.00000
3 -24.2768 2.00000
4 -24.1435 2.00000
5 -16.7677 2.00000
6 -16.1039 2.00000
7 -15.9932 2.00000
8 -15.9034 2.00000
9 -12.6044 2.00000
10 -11.4354 2.00000
11 -11.2493 2.00000
12 -11.1523 2.00000
13 -10.3055 2.00000
14 -10.2292 2.00000
15 -10.1061 2.00000
16 -10.0978 2.00000
17 -10.0051 2.00000
18 -9.7625 2.00000
19 -9.7351 2.00000
20 -9.6062 2.00000
21 -7.4663 2.00000
22 -7.1955 2.00000
23 -6.8933 2.00000
24 -6.5655 2.00000
25 -6.3759 2.00000
26 -6.0838 2.00000
27 -5.9645 2.00000
28 -5.6836 2.00000
29 -2.9573 1.02852
30 0.1358 -0.00000
31 0.2802 -0.00000
32 0.5375 -0.00000
33 0.7373 -0.00000
34 1.0697 -0.00000
35 1.3261 -0.00000
36 1.5345 -0.00000
37 1.7203 -0.00000
38 1.7961 -0.00000
39 1.9287 -0.00000
40 2.1077 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1672 2.00000
2 -24.4018 2.00000
3 -24.2768 2.00000
4 -24.1435 2.00000
5 -16.7673 2.00000
6 -16.1033 2.00000
7 -15.9933 2.00000
8 -15.9044 2.00000
9 -12.6035 2.00000
10 -11.4344 2.00000
11 -11.2492 2.00000
12 -11.1517 2.00000
13 -10.3096 2.00000
14 -10.2293 2.00000
15 -10.1057 2.00000
16 -10.0964 2.00000
17 -10.0039 2.00000
18 -9.7629 2.00000
19 -9.7356 2.00000
20 -9.6069 2.00000
21 -7.4715 2.00000
22 -7.1916 2.00000
23 -6.8928 2.00000
24 -6.5648 2.00000
25 -6.3765 2.00000
26 -6.0827 2.00000
27 -5.9650 2.00000
28 -5.6857 2.00000
29 -2.9508 0.97419
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31 0.3084 -0.00000
32 0.4215 -0.00000
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35 1.4214 -0.00000
36 1.5155 -0.00000
37 1.7838 -0.00000
38 1.8568 -0.00000
39 1.9701 -0.00000
40 2.1988 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1669 2.00000
2 -24.4015 2.00000
3 -24.2764 2.00000
4 -24.1431 2.00000
5 -16.7670 2.00000
6 -16.1034 2.00000
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8 -15.9042 2.00000
9 -12.6033 2.00000
10 -11.4346 2.00000
11 -11.2489 2.00000
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15 -10.1053 2.00000
16 -10.0980 2.00000
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19 -9.7358 2.00000
20 -9.6054 2.00000
21 -7.4685 2.00000
22 -7.1923 2.00000
23 -6.8913 2.00000
24 -6.5645 2.00000
25 -6.3759 2.00000
26 -6.0823 2.00000
27 -5.9629 2.00000
28 -5.6849 2.00000
29 -2.9583 1.03706
30 0.4001 -0.00000
31 0.4432 -0.00000
32 0.4612 -0.00000
33 0.7084 -0.00000
34 0.8285 -0.00000
35 0.9235 -0.00000
36 1.2341 -0.00000
37 1.3553 -0.00000
38 2.1098 -0.00000
39 2.2241 -0.00000
40 2.3225 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.605 27.360 -0.006 -0.003 0.001 -0.012 -0.005 0.002
27.360 38.188 -0.009 -0.004 0.001 -0.016 -0.007 0.002
-0.006 -0.009 4.345 0.001 0.001 8.106 0.001 0.001
-0.003 -0.004 0.001 4.345 0.001 0.001 8.106 0.001
0.001 0.001 0.001 0.001 4.345 0.001 0.001 8.107
-0.012 -0.016 8.106 0.001 0.001 15.133 0.002 0.002
-0.005 -0.007 0.001 8.106 0.001 0.002 15.132 0.003
0.002 0.002 0.001 0.001 8.107 0.002 0.003 15.133
total augmentation occupancy for first ion, spin component: 1
12.858 -6.833 -0.046 0.082 -0.107 0.012 -0.036 0.038
-6.833 3.811 0.080 -0.028 0.061 -0.019 0.017 -0.020
-0.046 0.080 5.901 0.069 0.270 -1.946 -0.034 -0.122
0.082 -0.028 0.069 5.760 0.439 -0.035 -1.873 -0.180
-0.107 0.061 0.270 0.439 5.919 -0.122 -0.180 -1.935
0.012 -0.019 -1.946 -0.035 -0.122 0.664 0.015 0.049
-0.036 0.017 -0.034 -1.873 -0.180 0.015 0.634 0.070
0.038 -0.020 -0.122 -0.180 -1.935 0.049 0.070 0.659
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.74139 545.39244 438.35462 -250.72246 151.06106 9.54179
Hartree 1465.03890 1304.04649 1225.04744 -169.80305 100.82992 -2.91944
E(xc) -233.44814 -233.57409 -233.73256 -0.14502 0.24044 0.11506
Local -2861.68595 -2472.56332 -2292.26519 410.61017 -244.11967 -4.24390
n-local -116.22148 -118.87799 -119.34529 -2.52393 1.38623 0.56385
augment 21.75364 22.42968 22.83806 0.80471 -0.64686 -0.21801
Kinetic 926.70372 936.50552 943.20762 11.84808 -8.89941 -2.92705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8703852 -4.3937384 -3.6477716 0.0685018 -0.1482938 -0.0877186
in kB -6.2010434 -7.0395480 -5.8443770 0.1097521 -0.2375929 -0.1405407
external PRESSURE = -6.3616561 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.404E+01 0.244E+02 0.215E+01 -.450E+01 -.219E+02 -.915E+00 0.513E+00 -.259E+01 -.142E+01 0.294E-02 0.145E-02 0.125E-02
-.165E+03 -.157E+03 0.149E+02 0.192E+03 0.163E+03 0.220E+01 -.271E+02 -.564E+01 -.171E+02 0.981E-02 0.671E-02 0.156E-01
-.325E+02 0.160E+03 -.202E+03 0.319E+02 -.193E+03 0.212E+03 0.645E+00 0.328E+02 -.999E+01 -.883E-02 -.588E-02 0.366E-02
0.368E+02 0.187E+03 0.115E+03 -.608E+02 -.201E+03 -.126E+03 0.239E+02 0.147E+02 0.102E+02 0.122E-02 0.189E-01 -.117E-01
0.180E+03 0.119E+03 0.104E+03 -.185E+03 -.142E+03 -.129E+03 0.452E+01 0.230E+02 0.244E+02 -.440E-02 0.868E-02 -.141E-01
0.273E+02 -.166E+03 0.143E+03 -.296E+02 0.171E+03 -.147E+03 0.240E+01 -.464E+01 0.467E+01 0.847E-02 -.856E-02 0.449E-02
-.685E+02 -.109E+03 -.178E+03 0.706E+02 0.114E+03 0.182E+03 -.213E+01 -.505E+01 -.421E+01 0.201E-02 -.213E-02 0.489E-02
-.181E+03 0.106E+03 0.575E+02 0.188E+03 -.108E+03 -.586E+02 -.702E+01 0.239E+01 0.109E+01 0.439E-02 0.217E-02 0.297E-02
0.194E+03 -.610E+02 -.654E+02 -.200E+03 0.638E+02 0.683E+02 0.566E+01 -.283E+01 -.291E+01 -.708E-03 -.291E-02 0.744E-02
-.206E+02 -.744E+02 0.398E+01 0.226E+02 0.796E+02 -.284E+01 -.203E+01 -.519E+01 -.115E+01 0.152E-02 0.485E-03 0.894E-03
0.644E+02 -.341E+02 0.235E+02 -.700E+02 0.343E+02 -.235E+02 0.559E+01 -.210E+00 -.665E-01 -.881E-03 -.483E-03 0.446E-03
-.174E+02 -.793E+01 0.763E+02 0.190E+02 0.648E+01 -.816E+02 -.168E+01 0.141E+01 0.518E+01 0.108E-02 -.719E-03 -.718E-03
0.320E+02 -.636E+02 -.321E+02 -.357E+02 0.679E+02 0.321E+02 0.366E+01 -.424E+01 0.344E-01 -.683E-03 0.273E-03 0.472E-03
-.696E+02 -.366E+02 -.135E+02 0.747E+02 0.387E+02 0.120E+02 -.504E+01 -.206E+01 0.147E+01 0.135E-02 -.318E-03 0.336E-03
-.118E+02 0.119E+02 -.751E+02 0.121E+02 -.140E+02 0.805E+02 -.326E+00 0.206E+01 -.530E+01 0.373E-03 -.623E-03 0.355E-03
-.563E+02 -.234E+02 0.471E+02 0.591E+02 0.271E+02 -.502E+02 -.279E+01 -.374E+01 0.313E+01 -.296E-03 -.215E-03 0.987E-03
-.212E+02 0.665E+02 0.384E+02 0.211E+02 -.714E+02 -.411E+02 0.651E-01 0.496E+01 0.278E+01 0.555E-03 0.985E-03 0.806E-03
-.548E+02 0.287E+02 -.459E+02 0.573E+02 -.294E+02 0.508E+02 -.261E+01 0.734E+00 -.492E+01 0.966E-05 0.510E-03 0.739E-04
0.186E+02 -.553E+02 -.498E+02 -.170E+02 0.593E+02 0.533E+02 -.153E+01 -.403E+01 -.352E+01 -.412E-03 -.806E-03 0.115E-02
0.561E+02 0.372E+02 -.403E+02 -.592E+02 -.410E+02 0.432E+02 0.311E+01 0.378E+01 -.288E+01 -.139E-03 0.277E-03 0.101E-02
0.590E+02 -.323E+02 0.388E+02 -.622E+02 0.346E+02 -.427E+02 0.325E+01 -.225E+01 0.398E+01 -.497E-03 -.383E-03 0.934E-03
0.246E+02 0.368E+02 0.338E+02 -.247E+02 -.368E+02 -.337E+02 0.575E-01 -.231E-01 -.167E-01 0.437E-03 0.124E-03 0.433E-03
-----------------------------------------------------------------------------------------------
-.116E+01 -.433E+02 -.349E+01 -.568E-13 0.114E-12 -.114E-12 0.117E+01 0.433E+02 0.348E+01 0.173E-01 0.175E-01 0.216E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22407 6.30200 4.93972 0.059095 -0.059911 -0.184440
5.84266 7.74411 4.44989 -0.045786 0.002853 -0.027856
5.69024 6.15047 6.50074 0.010774 -0.014527 0.070789
5.79573 4.98881 4.09796 -0.084888 0.098174 0.035002
3.62333 6.17214 4.65909 0.051874 -0.001318 0.004968
5.31650 8.64735 3.47401 0.068981 -0.034560 0.028741
6.08358 7.22673 7.35800 0.008279 -0.074060 0.052069
7.16108 4.59724 3.91944 0.051945 -0.003748 -0.017676
2.53998 6.84362 5.29016 -0.026999 0.021385 -0.079385
5.71069 9.64863 3.70000 -0.043875 0.009594 -0.000117
4.21457 8.67973 3.49735 0.042879 -0.012282 -0.013458
5.64533 8.36389 2.46266 -0.017025 -0.040682 -0.044827
5.35560 8.05283 7.34288 -0.008321 0.013083 -0.007880
7.06911 7.62269 7.06934 0.000192 0.008136 -0.036989
6.14539 6.82771 8.37944 -0.011949 -0.014960 0.027990
7.70358 5.33723 3.30874 0.006218 -0.003095 0.062756
7.14846 3.63651 3.38241 -0.009224 0.039908 0.027439
7.66876 4.46116 4.88967 -0.079346 0.062271 -0.047553
2.86336 7.63924 5.98223 0.028350 -0.006618 -0.005753
1.93931 6.11288 5.84947 -0.034227 -0.028161 0.070387
1.90526 7.29117 4.50763 0.009917 0.018965 0.057394
4.73713 3.95150 3.05502 0.023133 0.019554 0.028400
-----------------------------------------------------------------------------------
total drift: 0.026793 0.003855 0.013914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9957548904 eV
energy without entropy= -115.9394077052 energy(sigma->0) = -115.97697250
d Force = 0.2513427E-02[ 0.201E-02, 0.302E-02] d Energy = 0.2528632E-02-0.152E-04
d Force = 0.7875204E+00[ 0.816E+00, 0.759E+00] d Ewald = 0.7875436E+00-0.233E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002529 1 .order -0.002513 -0.003018 -0.002009
(g-gl).g = 0.118E-01 g.g = 0.114E-01 gl.gl = 0.926E-02
g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho = 0.116E-03
gamma = 1.27229
trial = 0.26113
opt step = 0.78151 (harmonic = 0.78151) maximal distance =0.01754598
next E = -115.997742 (d E = -0.00452)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6345446E-02 (-0.4416430E+00)
number of electron 57.0000006 magnetization
augmentation part 3.0767525 magnetization
free energy = -0.115989406175E+03 energy without entropy= -0.115933061789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8761389E-02 (-0.9913206E-02)
number of electron 57.0000006 magnetization
augmentation part 3.0775825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
0.9377
free energy = -0.115998167565E+03 energy without entropy= -0.115941822746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2494910E-03 (-0.1991938E-03)
number of electron 57.0000006 magnetization
augmentation part 3.0774178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6719
0.9638 2.3800
free energy = -0.115997918074E+03 energy without entropy= -0.115941573388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4072227E-04 (-0.1549719E-03)
number of electron 57.0000006 magnetization
augmentation part 3.0765193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.3548 0.8693 0.7682
free energy = -0.115997877351E+03 energy without entropy= -0.115941533059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9494338E-06 (-0.3384276E-04)
number of electron 57.0000006 magnetization
augmentation part 3.0768407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
2.5094 0.8658 1.0155 1.0155
free energy = -0.115997878301E+03 energy without entropy= -0.115941533901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.5110939E-05 (-0.9676781E-05)
number of electron 57.0000006 magnetization
augmentation part 3.0768407 magnetization
free energy = -0.115997873190E+03 energy without entropy= -0.115941528706E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5957 2 -79.7641 3 -79.7151 4 -80.1609 5 -79.7324
6 -58.8981 7 -58.8628 8 -58.9212 9 -58.9946 10 -41.1034
11 -41.1671 12 -41.1031 13 -41.1535 14 -41.0573 15 -41.1188
16 -41.1974 17 -41.1411 18 -41.2031 19 -41.3827 20 -41.1510
21 -41.1870 22 -39.1788
E-fermi : -2.9209 XC(G=0): -2.5499 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1510 2.00000
2 -24.3741 2.00000
3 -24.2581 2.00000
4 -24.1478 2.00000
5 -16.7598 2.00000
6 -16.0944 2.00000
7 -15.9832 2.00000
8 -15.9145 2.00000
9 -12.5940 2.00000
10 -11.4241 2.00000
11 -11.2371 2.00000
12 -11.1446 2.00000
13 -10.3035 2.00000
14 -10.2208 2.00000
15 -10.0982 2.00000
16 -10.0951 2.00000
17 -9.9935 2.00000
18 -9.7515 2.00000
19 -9.7239 2.00000
20 -9.6014 2.00000
21 -7.4976 2.00000
22 -7.2039 2.00000
23 -6.8973 2.00000
24 -6.5714 2.00000
25 -6.3752 2.00000
26 -6.0895 2.00000
27 -5.9726 2.00000
28 -5.6857 2.00000
29 -2.9154 0.95338
30 -0.2587 -0.00000
31 0.7201 -0.00000
32 0.8257 -0.00000
33 0.9432 -0.00000
34 1.0818 -0.00000
35 1.1672 -0.00000
36 1.2466 -0.00000
37 1.7806 -0.00000
38 1.9095 -0.00000
39 2.0907 -0.00000
40 2.1752 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1515 2.00000
2 -24.3745 2.00000
3 -24.2585 2.00000
4 -24.1482 2.00000
5 -16.7595 2.00000
6 -16.0943 2.00000
7 -15.9835 2.00000
8 -15.9157 2.00000
9 -12.5935 2.00000
10 -11.4240 2.00000
11 -11.2374 2.00000
12 -11.1445 2.00000
13 -10.3052 2.00000
14 -10.2227 2.00000
15 -10.0988 2.00000
16 -10.0954 2.00000
17 -9.9930 2.00000
18 -9.7525 2.00000
19 -9.7253 2.00000
20 -9.6019 2.00000
21 -7.5011 2.00000
22 -7.2023 2.00000
23 -6.8968 2.00000
24 -6.5718 2.00000
25 -6.3769 2.00000
26 -6.0898 2.00000
27 -5.9726 2.00000
28 -5.6886 2.00000
29 -2.9175 0.97140
30 0.0138 -0.00000
31 0.1479 -0.00000
32 0.7562 -0.00000
33 1.1293 -0.00000
34 1.2782 -0.00000
35 1.3886 -0.00000
36 1.4127 -0.00000
37 1.6033 -0.00000
38 1.6975 -0.00000
39 1.7567 -0.00000
40 2.0645 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1515 2.00000
2 -24.3746 2.00000
3 -24.2585 2.00000
4 -24.1481 2.00000
5 -16.7598 2.00000
6 -16.0949 2.00000
7 -15.9834 2.00000
8 -15.9146 2.00000
9 -12.5944 2.00000
10 -11.4250 2.00000
11 -11.2376 2.00000
12 -11.1450 2.00000
13 -10.3010 2.00000
14 -10.2224 2.00000
15 -10.1004 2.00000
16 -10.0962 2.00000
17 -9.9942 2.00000
18 -9.7520 2.00000
19 -9.7247 2.00000
20 -9.6011 2.00000
21 -7.4962 2.00000
22 -7.2061 2.00000
23 -6.8970 2.00000
24 -6.5724 2.00000
25 -6.3766 2.00000
26 -6.0910 2.00000
27 -5.9720 2.00000
28 -5.6869 2.00000
29 -2.9245 1.03018
30 -0.1012 -0.00000
31 0.3059 -0.00000
32 0.8878 -0.00000
33 0.9573 -0.00000
34 1.1578 -0.00000
35 1.2699 -0.00000
36 1.4501 -0.00000
37 1.5206 -0.00000
38 1.6759 -0.00000
39 1.7975 -0.00000
40 2.2554 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1513 2.00000
2 -24.3746 2.00000
3 -24.2586 2.00000
4 -24.1481 2.00000
5 -16.7598 2.00000
6 -16.0942 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1514 2.00000
2 -24.3745 2.00000
3 -24.2585 2.00000
4 -24.1482 2.00000
5 -16.7596 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.3746 2.00000
3 -24.2584 2.00000
4 -24.1482 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.3742 2.00000
3 -24.2581 2.00000
4 -24.1478 2.00000
5 -16.7590 2.00000
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39 2.2222 -0.00000
40 2.3117 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.605 27.360 -0.006 -0.002 0.001 -0.011 -0.005 0.001
27.360 38.188 -0.008 -0.003 0.001 -0.016 -0.006 0.002
-0.006 -0.008 4.345 0.001 0.001 8.106 0.001 0.001
-0.002 -0.003 0.001 4.345 0.001 0.001 8.106 0.001
0.001 0.001 0.001 0.001 4.345 0.001 0.001 8.107
-0.011 -0.016 8.106 0.001 0.001 15.133 0.002 0.002
-0.005 -0.006 0.001 8.106 0.001 0.002 15.132 0.003
0.001 0.002 0.001 0.001 8.107 0.002 0.003 15.133
total augmentation occupancy for first ion, spin component: 1
12.825 -6.814 -0.039 0.060 -0.094 0.010 -0.027 0.033
-6.814 3.801 0.075 -0.016 0.053 -0.017 0.012 -0.017
-0.039 0.075 5.890 0.074 0.276 -1.941 -0.036 -0.124
0.060 -0.016 0.074 5.755 0.442 -0.037 -1.872 -0.181
-0.094 0.053 0.276 0.442 5.897 -0.124 -0.181 -1.926
0.010 -0.017 -1.941 -0.037 -0.124 0.663 0.015 0.050
-0.027 0.012 -0.036 -1.872 -0.181 0.015 0.634 0.071
0.033 -0.017 -0.124 -0.181 -1.926 0.050 0.071 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.38700 537.14497 447.22010 -246.43914 149.95346 11.62013
Hartree 1464.58073 1297.66227 1230.38183 -167.79127 99.99847 -2.49450
E(xc) -233.40577 -233.53092 -233.67107 -0.13616 0.24055 0.12261
Local -2859.36118 -2458.18338 -2305.86057 404.70305 -242.15804 -6.36563
n-local -116.03915 -118.81447 -119.16686 -2.47733 1.39070 0.56253
augment 21.73858 22.43443 22.78415 0.78259 -0.64849 -0.23310
Kinetic 926.57913 936.68158 942.37342 11.48489 -8.92120 -3.23659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2731160 -4.3579733 -3.6914788 0.1266223 -0.1445516 -0.0245553
in kB -6.8462897 -6.9822461 -5.9144036 0.2028713 -0.2315973 -0.0393420
external PRESSURE = -6.5809798 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.430E+01 0.243E+02 0.138E+01 -.472E+01 -.218E+02 -.234E+00 0.485E+00 -.257E+01 -.133E+01 0.447E-02 -.706E-02 0.529E-02
-.165E+03 -.159E+03 0.120E+02 0.192E+03 0.165E+03 0.549E+01 -.271E+02 -.590E+01 -.175E+02 0.668E-02 0.133E-01 0.154E-01
-.309E+02 0.161E+03 -.202E+03 0.300E+02 -.194E+03 0.212E+03 0.887E+00 0.328E+02 -.996E+01 -.105E-01 -.968E-02 0.115E-01
0.355E+02 0.185E+03 0.118E+03 -.591E+02 -.200E+03 -.128E+03 0.236E+02 0.143E+02 0.107E+02 0.871E-03 0.235E-01 -.206E-01
0.181E+03 0.117E+03 0.107E+03 -.185E+03 -.140E+03 -.132E+03 0.469E+01 0.227E+02 0.250E+02 -.410E-02 0.130E-01 -.238E-01
0.268E+02 -.166E+03 0.144E+03 -.291E+02 0.171E+03 -.149E+03 0.238E+01 -.460E+01 0.468E+01 0.649E-02 -.357E-02 -.495E-02
-.689E+02 -.108E+03 -.178E+03 0.711E+02 0.113E+03 0.182E+03 -.214E+01 -.500E+01 -.425E+01 0.628E-03 -.121E-01 0.158E-02
-.180E+03 0.106E+03 0.560E+02 0.187E+03 -.108E+03 -.570E+02 -.707E+01 0.246E+01 0.104E+01 0.447E-02 0.256E-02 0.305E-02
0.194E+03 -.597E+02 -.665E+02 -.199E+03 0.624E+02 0.693E+02 0.560E+01 -.285E+01 -.301E+01 -.452E-02 -.231E-02 0.108E-01
-.204E+02 -.744E+02 0.443E+01 0.224E+02 0.795E+02 -.334E+01 -.201E+01 -.518E+01 -.111E+01 0.169E-02 0.874E-03 -.204E-03
0.643E+02 -.340E+02 0.241E+02 -.698E+02 0.342E+02 -.240E+02 0.557E+01 -.194E+00 -.238E-01 -.564E-03 -.463E-03 -.448E-03
-.177E+02 -.749E+01 0.761E+02 0.193E+02 0.604E+01 -.812E+02 -.168E+01 0.145E+01 0.511E+01 0.127E-02 -.674E-03 -.679E-03
0.318E+02 -.636E+02 -.323E+02 -.354E+02 0.678E+02 0.323E+02 0.362E+01 -.424E+01 0.138E-01 -.407E-03 -.101E-02 0.516E-03
-.695E+02 -.365E+02 -.135E+02 0.745E+02 0.385E+02 0.120E+02 -.501E+01 -.205E+01 0.147E+01 0.106E-02 -.169E-02 0.396E-03
-.120E+02 0.123E+02 -.751E+02 0.123E+02 -.144E+02 0.804E+02 -.337E+00 0.210E+01 -.530E+01 0.412E-03 -.164E-02 -.980E-03
-.566E+02 -.232E+02 0.470E+02 0.594E+02 0.270E+02 -.501E+02 -.282E+01 -.375E+01 0.315E+01 -.438E-04 -.596E-03 0.121E-02
-.209E+02 0.667E+02 0.383E+02 0.208E+02 -.718E+02 -.411E+02 0.119E+00 0.500E+01 0.280E+01 0.639E-03 0.145E-02 0.991E-03
-.544E+02 0.289E+02 -.463E+02 0.569E+02 -.295E+02 0.512E+02 -.257E+01 0.734E+00 -.497E+01 -.279E-05 0.655E-03 -.260E-04
0.184E+02 -.551E+02 -.502E+02 -.168E+02 0.592E+02 0.538E+02 -.156E+01 -.405E+01 -.357E+01 -.924E-03 -.118E-02 0.158E-02
0.555E+02 0.377E+02 -.403E+02 -.586E+02 -.415E+02 0.432E+02 0.304E+01 0.381E+01 -.285E+01 -.652E-03 -.197E-04 0.141E-02
0.593E+02 -.322E+02 0.382E+02 -.625E+02 0.345E+02 -.421E+02 0.329E+01 -.224E+01 0.395E+01 -.158E-02 -.409E-03 0.125E-02
0.248E+02 0.373E+02 0.338E+02 -.248E+02 -.372E+02 -.338E+02 0.605E-01 -.221E-01 -.136E-01 0.111E-02 0.436E-03 0.656E-03
-----------------------------------------------------------------------------------------------
-.110E+01 -.427E+02 -.405E+01 0.000E+00 -.355E-13 -.107E-12 0.112E+01 0.427E+02 0.406E+01 0.647E-02 0.135E-01 0.387E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22161 6.30895 4.93754 0.062403 -0.096520 -0.179275
5.84410 7.75245 4.45607 -0.062656 0.000494 -0.020034
5.68351 6.15054 6.50039 -0.006976 -0.007043 0.027180
5.79370 5.00049 4.08778 0.028989 0.069884 0.049045
3.62126 6.17994 4.64659 0.015536 0.058980 0.068579
5.32107 8.64523 3.46967 0.056621 -0.005120 -0.064636
6.08305 7.22308 7.35964 0.032123 -0.006818 0.012410
7.16376 4.60007 3.92056 -0.152836 0.061880 0.010101
2.53802 6.84290 5.29513 -0.052694 -0.147088 -0.179175
5.71252 9.65065 3.68928 -0.062061 -0.033696 -0.019517
4.21698 8.67497 3.48539 0.101269 -0.010357 -0.003966
5.65501 8.35142 2.45929 -0.037402 -0.005324 0.046616
5.35688 8.05314 7.34897 0.021502 -0.031222 0.000176
7.07005 7.61980 7.06813 -0.059179 -0.025298 -0.016795
6.14707 6.81839 8.37794 -0.008059 -0.006426 0.051900
7.70880 5.33635 3.31203 0.050251 0.035464 0.030817
7.14250 3.64126 3.38557 0.017251 -0.029378 -0.002861
7.66108 4.46472 4.89420 -0.056589 0.052390 -0.013776
2.86366 7.63231 5.98742 0.056303 0.070288 0.055233
1.94576 6.10211 5.85439 0.005522 0.019598 0.039798
1.89390 7.28975 4.51905 0.026597 0.018488 0.080729
4.73940 3.95915 3.06084 0.024084 0.016822 0.027451
-----------------------------------------------------------------------------------
total drift: 0.024899 -0.001563 0.015514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.9978731899 eV
energy without entropy= -115.9415287060 energy(sigma->0) = -115.97909170
d Force = 0.2127076E-02[ 0.250E-03, 0.400E-02] d Energy = 0.2118299E-02 0.878E-05
d Force = 0.1736166E+01[ 0.185E+01, 0.163E+01] d Ewald = 0.1736360E+01-0.194E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1134542E-03 (-0.1619904E+00)
number of electron 56.9999985 magnetization
augmentation part 3.0763728 magnetization
free energy = -0.115997764847E+03 energy without entropy= -0.115941420268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3207275E-02 (-0.3596281E-02)
number of electron 56.9999985 magnetization
augmentation part 3.0773655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
0.9568
free energy = -0.116000972121E+03 energy without entropy= -0.115944627229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1062640E-03 (-0.6895734E-04)
number of electron 56.9999985 magnetization
augmentation part 3.0770914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
0.9639 2.3912
free energy = -0.116000865857E+03 energy without entropy= -0.115944521233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.2619285E-04 (-0.5611520E-04)
number of electron 56.9999985 magnetization
augmentation part 3.0768067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
2.3339 0.8403 0.8403
free energy = -0.116000839664E+03 energy without entropy= -0.115944495292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5134689E-06 (-0.1300857E-04)
number of electron 56.9999985 magnetization
augmentation part 3.0768782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
2.5071 0.8734 1.0314 1.0314
free energy = -0.116000840178E+03 energy without entropy= -0.115944495645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1160763E-05 (-0.3184992E-05)
number of electron 56.9999985 magnetization
augmentation part 3.0768782 magnetization
free energy = -0.116000839017E+03 energy without entropy= -0.115944494409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5978 2 -79.7638 3 -79.7000 4 -80.1873 5 -79.7294
6 -58.8925 7 -58.8554 8 -58.9347 9 -58.9940 10 -41.1016
11 -41.1536 12 -41.1044 13 -41.1366 14 -41.0523 15 -41.1132
16 -41.2112 17 -41.1516 18 -41.2197 19 -41.3404 20 -41.1430
21 -41.2071 22 -39.1856
E-fermi : -2.9174 XC(G=0): -2.5442 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1569 2.00000
2 -24.3914 2.00000
3 -24.2517 2.00000
4 -24.1397 2.00000
5 -16.7622 2.00000
6 -16.0910 2.00000
7 -15.9707 2.00000
8 -15.9226 2.00000
9 -12.5947 2.00000
10 -11.4257 2.00000
11 -11.2376 2.00000
12 -11.1427 2.00000
13 -10.3088 2.00000
14 -10.2268 2.00000
15 -10.0979 2.00000
16 -10.0957 2.00000
17 -9.9953 2.00000
18 -9.7487 2.00000
19 -9.7225 2.00000
20 -9.5977 2.00000
21 -7.5176 2.00000
22 -7.1929 2.00000
23 -6.9037 2.00000
24 -6.5588 2.00000
25 -6.3790 2.00000
26 -6.0862 2.00000
27 -5.9752 2.00000
28 -5.6858 2.00000
29 -2.9119 0.95342
30 -0.2532 -0.00000
31 0.7219 -0.00000
32 0.8248 -0.00000
33 0.9476 -0.00000
34 1.0863 -0.00000
35 1.1694 -0.00000
36 1.2487 -0.00000
37 1.7822 -0.00000
38 1.9133 -0.00000
39 2.0930 -0.00000
40 2.1823 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1574 2.00000
2 -24.3918 2.00000
3 -24.2521 2.00000
4 -24.1401 2.00000
5 -16.7618 2.00000
6 -16.0909 2.00000
7 -15.9711 2.00000
8 -15.9237 2.00000
9 -12.5942 2.00000
10 -11.4255 2.00000
11 -11.2379 2.00000
12 -11.1427 2.00000
13 -10.3104 2.00000
14 -10.2288 2.00000
15 -10.0982 2.00000
16 -10.0962 2.00000
17 -9.9948 2.00000
18 -9.7496 2.00000
19 -9.7240 2.00000
20 -9.5982 2.00000
21 -7.5210 2.00000
22 -7.1915 2.00000
23 -6.9032 2.00000
24 -6.5592 2.00000
25 -6.3808 2.00000
26 -6.0865 2.00000
27 -5.9753 2.00000
28 -5.6887 2.00000
29 -2.9140 0.97140
30 0.0152 -0.00000
31 0.1565 -0.00000
32 0.7579 -0.00000
33 1.1294 -0.00000
34 1.2805 -0.00000
35 1.3908 -0.00000
36 1.4149 -0.00000
37 1.6062 -0.00000
38 1.7088 -0.00000
39 1.7613 -0.00000
40 2.0669 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1575 2.00000
2 -24.3919 2.00000
3 -24.2521 2.00000
4 -24.1400 2.00000
5 -16.7621 2.00000
6 -16.0915 2.00000
7 -15.9709 2.00000
8 -15.9227 2.00000
9 -12.5951 2.00000
10 -11.4266 2.00000
11 -11.2381 2.00000
12 -11.1431 2.00000
13 -10.3063 2.00000
14 -10.2283 2.00000
15 -10.0994 2.00000
16 -10.0975 2.00000
17 -9.9961 2.00000
18 -9.7492 2.00000
19 -9.7233 2.00000
20 -9.5974 2.00000
21 -7.5163 2.00000
22 -7.1951 2.00000
23 -6.9033 2.00000
24 -6.5599 2.00000
25 -6.3804 2.00000
26 -6.0876 2.00000
27 -5.9748 2.00000
28 -5.6870 2.00000
29 -2.9209 1.03010
30 -0.0943 -0.00000
31 0.3061 -0.00000
32 0.8917 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1575 2.00000
2 -24.3918 2.00000
3 -24.2521 2.00000
4 -24.1400 2.00000
5 -16.7616 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1573 2.00000
2 -24.3918 2.00000
3 -24.2520 2.00000
4 -24.1401 2.00000
5 -16.7620 2.00000
6 -16.0911 2.00000
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24 -6.5587 2.00000
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29 -2.9208 1.02889
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37 1.7179 -0.00000
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40 2.1142 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1574 2.00000
2 -24.3919 2.00000
3 -24.2520 2.00000
4 -24.1401 2.00000
5 -16.7616 2.00000
6 -16.0906 2.00000
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24 -6.5582 2.00000
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40 2.1949 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1571 2.00000
2 -24.3915 2.00000
3 -24.2516 2.00000
4 -24.1397 2.00000
5 -16.7613 2.00000
6 -16.0907 2.00000
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22 -7.1919 2.00000
23 -6.9010 2.00000
24 -6.5577 2.00000
25 -6.3807 2.00000
26 -6.0850 2.00000
27 -5.9756 2.00000
28 -5.6873 2.00000
29 -2.9219 1.03790
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31 0.4487 -0.00000
32 0.4571 -0.00000
33 0.7052 -0.00000
34 0.8336 -0.00000
35 0.9236 -0.00000
36 1.2393 -0.00000
37 1.3609 -0.00000
38 2.0902 -0.00000
39 2.2270 -0.00000
40 2.3095 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.605 27.360 -0.006 -0.003 0.001 -0.012 -0.005 0.001
27.360 38.188 -0.009 -0.004 0.001 -0.016 -0.007 0.002
-0.006 -0.009 4.345 0.001 0.001 8.107 0.001 0.001
-0.003 -0.004 0.001 4.345 0.001 0.001 8.106 0.001
0.001 0.001 0.001 0.001 4.345 0.001 0.001 8.106
-0.012 -0.016 8.107 0.001 0.001 15.133 0.002 0.002
-0.005 -0.007 0.001 8.106 0.001 0.002 15.132 0.002
0.001 0.002 0.001 0.001 8.106 0.002 0.002 15.133
total augmentation occupancy for first ion, spin component: 1
12.820 -6.811 -0.065 0.002 -0.087 0.020 -0.004 0.030
-6.811 3.799 0.090 0.019 0.050 -0.023 -0.002 -0.016
-0.065 0.090 5.921 0.103 0.259 -1.952 -0.048 -0.117
0.002 0.019 0.103 5.728 0.417 -0.048 -1.862 -0.172
-0.087 0.050 0.259 0.417 5.888 -0.117 -0.172 -1.922
0.020 -0.023 -1.952 -0.048 -0.117 0.667 0.020 0.047
-0.004 -0.002 -0.048 -1.862 -0.172 0.020 0.630 0.068
0.030 -0.016 -0.117 -0.172 -1.922 0.047 0.068 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.46396 532.98624 451.96542 -245.26873 149.07011 11.35220
Hartree 1464.91177 1294.13445 1234.19850 -166.80228 99.15028 -2.48267
E(xc) -233.40118 -233.53320 -233.65854 -0.13166 0.23798 0.12640
Local -2859.83986 -2450.65722 -2314.21362 402.56754 -240.50134 -6.10302
n-local -116.04414 -118.76676 -119.19194 -2.48402 1.43172 0.50430
augment 21.74267 22.44533 22.77074 0.77516 -0.64521 -0.23255
Kinetic 926.58610 936.85343 942.09401 11.38110 -8.88461 -3.24866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3331451 -4.2902008 -3.7878974 0.0371020 -0.1410636 -0.0840046
in kB -6.9424668 -6.8736625 -6.0688834 0.0594440 -0.2260090 -0.1345902
external PRESSURE = -6.6283376 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.434E+01 0.240E+02 0.740E+00 -.473E+01 -.215E+02 0.348E+00 0.414E+00 -.247E+01 -.110E+01 0.416E-02 -.862E-02 -.281E-02
-.165E+03 -.160E+03 0.101E+02 0.192E+03 0.166E+03 0.784E+01 -.269E+02 -.611E+01 -.179E+02 0.139E-02 0.406E-02 0.174E-02
-.296E+02 0.161E+03 -.201E+03 0.285E+02 -.194E+03 0.211E+03 0.115E+01 0.328E+02 -.990E+01 -.437E-02 -.117E-01 0.440E-02
0.348E+02 0.185E+03 0.119E+03 -.583E+02 -.199E+03 -.130E+03 0.235E+02 0.142E+02 0.110E+02 0.452E-02 0.177E-01 -.117E-01
0.181E+03 0.116E+03 0.108E+03 -.185E+03 -.138E+03 -.133E+03 0.459E+01 0.223E+02 0.252E+02 0.888E-03 0.556E-02 -.170E-01
0.262E+02 -.166E+03 0.145E+03 -.286E+02 0.170E+03 -.149E+03 0.234E+01 -.457E+01 0.472E+01 0.486E-02 -.263E-02 -.597E-02
-.692E+02 -.108E+03 -.178E+03 0.714E+02 0.113E+03 0.183E+03 -.217E+01 -.497E+01 -.426E+01 0.218E-02 -.881E-02 -.721E-03
-.180E+03 0.106E+03 0.555E+02 0.187E+03 -.109E+03 -.565E+02 -.709E+01 0.251E+01 0.101E+01 0.194E-03 0.196E-02 0.140E-02
0.194E+03 -.588E+02 -.670E+02 -.200E+03 0.616E+02 0.700E+02 0.565E+01 -.278E+01 -.295E+01 -.321E-02 -.693E-02 -.584E-03
-.203E+02 -.745E+02 0.465E+01 0.222E+02 0.796E+02 -.358E+01 -.199E+01 -.519E+01 -.110E+01 0.105E-02 0.510E-03 -.826E-03
0.643E+02 -.339E+02 0.243E+02 -.698E+02 0.341E+02 -.243E+02 0.556E+01 -.184E+00 -.721E-02 0.556E-03 -.401E-03 -.918E-03
-.178E+02 -.720E+01 0.761E+02 0.195E+02 0.572E+01 -.812E+02 -.169E+01 0.148E+01 0.511E+01 0.764E-03 -.542E-03 0.198E-03
0.317E+02 -.635E+02 -.324E+02 -.353E+02 0.677E+02 0.324E+02 0.361E+01 -.424E+01 0.437E-02 0.345E-04 -.482E-03 0.963E-04
-.695E+02 -.364E+02 -.134E+02 0.745E+02 0.384E+02 0.119E+02 -.500E+01 -.205E+01 0.149E+01 0.104E-02 -.123E-02 -.251E-03
-.121E+02 0.125E+02 -.750E+02 0.124E+02 -.146E+02 0.803E+02 -.338E+00 0.212E+01 -.529E+01 0.582E-03 -.163E-02 0.644E-04
-.568E+02 -.231E+02 0.468E+02 0.597E+02 0.269E+02 -.499E+02 -.285E+01 -.374E+01 0.315E+01 -.488E-03 -.646E-03 0.709E-03
-.208E+02 0.668E+02 0.382E+02 0.206E+02 -.719E+02 -.410E+02 0.131E+00 0.500E+01 0.280E+01 -.254E-04 0.101E-02 0.488E-03
-.542E+02 0.289E+02 -.465E+02 0.567E+02 -.296E+02 0.515E+02 -.255E+01 0.734E+00 -.499E+01 -.521E-03 0.291E-03 -.840E-03
0.184E+02 -.548E+02 -.502E+02 -.168E+02 0.588E+02 0.538E+02 -.156E+01 -.400E+01 -.354E+01 -.429E-03 -.597E-03 0.509E-03
0.552E+02 0.379E+02 -.405E+02 -.582E+02 -.417E+02 0.433E+02 0.300E+01 0.381E+01 -.287E+01 -.823E-03 -.122E-02 -.743E-04
0.595E+02 -.323E+02 0.378E+02 -.629E+02 0.347E+02 -.417E+02 0.334E+01 -.228E+01 0.393E+01 -.125E-02 -.105E-02 -.253E-03
0.249E+02 0.375E+02 0.338E+02 -.249E+02 -.375E+02 -.338E+02 0.622E-01 -.212E-01 -.117E-01 0.102E-02 0.238E-03 0.338E-03
-----------------------------------------------------------------------------------------------
-.117E+01 -.424E+02 -.447E+01 0.174E-12 0.924E-13 0.853E-13 0.119E+01 0.424E+02 0.452E+01 0.121E-01 -.152E-01 -.320E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22125 6.31137 4.93309 0.023174 -0.011946 -0.014181
5.84385 7.75739 4.45937 -0.050375 -0.012476 -0.020642
5.67940 6.15045 6.50066 -0.026784 -0.006719 -0.070223
5.79301 5.00865 4.08261 0.076067 -0.007655 0.005095
3.62031 6.18561 4.64038 0.019331 0.040355 0.053592
5.32478 8.64387 3.46595 0.011501 0.005935 -0.060456
6.08331 7.22080 7.36082 0.001320 0.005490 -0.001842
7.16266 4.60284 3.92139 -0.159785 0.060435 -0.003344
2.53593 6.83988 5.29493 0.040017 -0.079656 -0.008877
5.71252 9.65126 3.68257 -0.051164 -0.033556 -0.028349
4.22019 8.67197 3.47824 0.108461 -0.006947 -0.005062
5.66010 8.34393 2.45812 -0.022544 0.001154 0.041432
5.35802 8.05278 7.35258 0.035238 -0.050712 0.006741
7.06956 7.61764 7.06712 -0.053573 -0.031147 -0.011046
6.14793 6.81275 8.37796 -0.002192 0.005232 0.047446
7.71278 5.33645 3.31453 0.046675 0.038301 0.025843
7.13928 3.64356 3.38740 0.019674 -0.029356 -0.001458
7.65553 4.46776 4.89664 -0.052955 0.046500 0.001453
2.86483 7.62943 5.99147 0.011824 -0.003205 -0.013998
1.94968 6.09607 5.85801 0.017458 0.025501 0.013313
1.88763 7.28923 4.52724 -0.010194 0.033149 0.021592
4.74117 3.96397 3.06477 0.018825 0.011323 0.022972
-----------------------------------------------------------------------------------
total drift: 0.024401 -0.004450 0.012254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0008390170 eV
energy without entropy= -115.9444944094 energy(sigma->0) = -115.98205748
d Force = 0.2994573E-02[ 0.193E-02, 0.406E-02] d Energy = 0.2965827E-02 0.287E-04
d Force =-0.6635357E+00[-0.624E+00,-0.703E+00] d Ewald =-0.6635409E+00 0.517E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002966 1 .order -0.002995 -0.004058 -0.001931
(g-gl).g = 0.963E-02 g.g = 0.107E-01 gl.gl = 0.114E-01
g(Force) = 0.107E-01 g(Stress)= 0.000E+00 ortho = 0.480E-03
gamma = 0.84445
trial = 0.36520
opt step = 0.69694 (harmonic = 0.69694) maximal distance =0.01562830
next E = -116.001745 (d E = -0.00387)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1650410E-02 (-0.1336284E+00)
number of electron 56.9999961 magnetization
augmentation part 3.0762580 magnetization
free energy = -0.115999189768E+03 energy without entropy= -0.115942844991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2636555E-02 (-0.2963181E-02)
number of electron 56.9999961 magnetization
augmentation part 3.0771539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
0.9533
free energy = -0.116001826323E+03 energy without entropy= -0.115945481244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.9842384E-04 (-0.5724850E-04)
number of electron 56.9999961 magnetization
augmentation part 3.0769204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
0.9636 2.3868
free energy = -0.116001727899E+03 energy without entropy= -0.115945383066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3146075E-04 (-0.4722767E-04)
number of electron 56.9999961 magnetization
augmentation part 3.0766654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.3312 0.8418 0.8418
free energy = -0.116001696438E+03 energy without entropy= -0.115945351836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6100554E-06 (-0.1094276E-04)
number of electron 56.9999961 magnetization
augmentation part 3.0767274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
2.5056 0.8717 1.0295 1.0295
free energy = -0.116001697048E+03 energy without entropy= -0.115945352297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4385010E-06 (-0.2654882E-05)
number of electron 56.9999961 magnetization
augmentation part 3.0767274 magnetization
free energy = -0.116001696610E+03 energy without entropy= -0.115945351790E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6002 2 -79.7640 3 -79.6846 4 -80.2128 5 -79.7274
6 -58.8890 7 -58.8475 8 -58.9477 9 -58.9930 10 -41.1007
11 -41.1421 12 -41.1061 13 -41.1196 14 -41.0462 15 -41.1060
16 -41.2248 17 -41.1625 18 -41.2358 19 -41.3005 20 -41.1346
21 -41.2252 22 -39.1927
E-fermi : -2.9154 XC(G=0): -2.5395 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1636 2.00000
2 -24.4074 2.00000
3 -24.2463 2.00000
4 -24.1301 2.00000
5 -16.7649 2.00000
6 -16.0886 2.00000
7 -15.9584 2.00000
8 -15.9289 2.00000
9 -12.5956 2.00000
10 -11.4275 2.00000
11 -11.2389 2.00000
12 -11.1399 2.00000
13 -10.3145 2.00000
14 -10.2326 2.00000
15 -10.1006 2.00000
16 -10.0934 2.00000
17 -9.9962 2.00000
18 -9.7455 2.00000
19 -9.7194 2.00000
20 -9.5936 2.00000
21 -7.5377 2.00000
22 -7.1823 2.00000
23 -6.9104 2.00000
24 -6.5464 2.00000
25 -6.3830 2.00000
26 -6.0852 2.00000
27 -5.9754 2.00000
28 -5.6854 2.00000
29 -2.9099 0.95349
30 -0.2489 -0.00000
31 0.7230 -0.00000
32 0.8240 -0.00000
33 0.9500 -0.00000
34 1.0890 -0.00000
35 1.1721 -0.00000
36 1.2506 -0.00000
37 1.7833 -0.00000
38 1.9176 -0.00000
39 2.0944 -0.00000
40 2.1879 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1641 2.00000
2 -24.4078 2.00000
3 -24.2467 2.00000
4 -24.1306 2.00000
5 -16.7646 2.00000
6 -16.0886 2.00000
7 -15.9589 2.00000
8 -15.9300 2.00000
9 -12.5951 2.00000
10 -11.4273 2.00000
11 -11.2393 2.00000
12 -11.1400 2.00000
13 -10.3159 2.00000
14 -10.2346 2.00000
15 -10.1007 2.00000
16 -10.0940 2.00000
17 -9.9958 2.00000
18 -9.7463 2.00000
19 -9.7210 2.00000
20 -9.5940 2.00000
21 -7.5408 2.00000
22 -7.1811 2.00000
23 -6.9099 2.00000
24 -6.5468 2.00000
25 -6.3848 2.00000
26 -6.0856 2.00000
27 -5.9756 2.00000
28 -5.6882 2.00000
29 -2.9120 0.97141
30 0.0172 -0.00000
31 0.1622 -0.00000
32 0.7592 -0.00000
33 1.1288 -0.00000
34 1.2821 -0.00000
35 1.3925 -0.00000
36 1.4168 -0.00000
37 1.6092 -0.00000
38 1.7151 -0.00000
39 1.7664 -0.00000
40 2.0689 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1641 2.00000
2 -24.4079 2.00000
3 -24.2467 2.00000
4 -24.1304 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.606 27.361 -0.006 -0.003 0.001 -0.012 -0.006 0.001
27.361 38.189 -0.009 -0.004 0.001 -0.017 -0.008 0.002
-0.006 -0.009 4.345 0.001 0.001 8.107 0.001 0.001
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0.001 0.001 0.001 0.001 4.345 0.001 0.001 8.107
-0.012 -0.017 8.107 0.001 0.001 15.134 0.002 0.002
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0.001 0.002 0.001 0.001 8.107 0.002 0.002 15.133
total augmentation occupancy for first ion, spin component: 1
12.817 -6.809 -0.088 -0.051 -0.080 0.029 0.016 0.027
-6.809 3.798 0.104 0.051 0.046 -0.028 -0.014 -0.014
-0.088 0.104 5.949 0.130 0.244 -1.962 -0.058 -0.112
-0.051 0.051 0.130 5.704 0.395 -0.059 -1.853 -0.164
-0.080 0.046 0.244 0.395 5.880 -0.111 -0.164 -1.919
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0.027 -0.014 -0.112 -0.164 -1.919 0.045 0.064 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.48118 529.20145 456.26794 -244.18491 148.26429 11.10279
Hartree 1465.17293 1290.93466 1237.64798 -165.89312 98.36869 -2.47464
E(xc) -233.39582 -233.53391 -233.64580 -0.12743 0.23554 0.12985
Local -2860.18556 -2443.81748 -2321.77431 400.59697 -238.97986 -5.85695
n-local -116.03801 -118.70867 -119.20828 -2.49060 1.46616 0.45196
augment 21.74649 22.45516 22.75839 0.76838 -0.64188 -0.23200
Kinetic 926.58807 937.00238 941.83509 11.28807 -8.85006 -3.25801
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3831778 -4.2188739 -3.8714610 -0.0426356 -0.1371162 -0.1370053
in kB -7.0226282 -6.7593841 -6.2027670 -0.0683097 -0.2196844 -0.2195067
external PRESSURE = -6.6615931 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.438E+01 0.238E+02 0.150E+00 -.475E+01 -.213E+02 0.880E+00 0.349E+00 -.237E+01 -.880E+00 0.384E-02 -.844E-02 -.400E-02
-.165E+03 -.161E+03 0.826E+01 0.191E+03 0.168E+03 0.997E+01 -.268E+02 -.631E+01 -.183E+02 0.127E-02 0.372E-02 -.277E-03
-.285E+02 0.161E+03 -.201E+03 0.271E+02 -.194E+03 0.210E+03 0.138E+01 0.328E+02 -.984E+01 -.406E-02 -.114E-01 0.217E-02
0.343E+02 0.184E+03 0.120E+03 -.575E+02 -.199E+03 -.132E+03 0.234E+02 0.141E+02 0.113E+02 0.397E-02 0.153E-01 -.126E-01
0.181E+03 0.115E+03 0.109E+03 -.185E+03 -.137E+03 -.135E+03 0.450E+01 0.220E+02 0.254E+02 0.123E-02 0.403E-02 -.180E-01
0.257E+02 -.166E+03 0.145E+03 -.280E+02 0.170E+03 -.150E+03 0.230E+01 -.455E+01 0.475E+01 0.440E-02 -.207E-02 -.615E-02
-.695E+02 -.107E+03 -.178E+03 0.716E+02 0.112E+03 0.183E+03 -.219E+01 -.494E+01 -.427E+01 0.197E-02 -.827E-02 -.100E-02
-.180E+03 0.107E+03 0.551E+02 0.187E+03 -.109E+03 -.561E+02 -.711E+01 0.255E+01 0.981E+00 0.134E-03 0.117E-02 0.333E-03
0.194E+03 -.581E+02 -.675E+02 -.200E+03 0.608E+02 0.705E+02 0.571E+01 -.272E+01 -.291E+01 -.264E-02 -.680E-02 -.181E-02
-.201E+02 -.745E+02 0.485E+01 0.221E+02 0.797E+02 -.380E+01 -.197E+01 -.521E+01 -.108E+01 0.935E-03 0.587E-03 -.942E-03
0.643E+02 -.338E+02 0.246E+02 -.697E+02 0.340E+02 -.246E+02 0.555E+01 -.175E+00 0.772E-02 0.574E-03 -.310E-03 -.101E-02
-.180E+02 -.694E+01 0.761E+02 0.197E+02 0.543E+01 -.811E+02 -.169E+01 0.151E+01 0.510E+01 0.671E-03 -.473E-03 0.244E-03
0.316E+02 -.635E+02 -.324E+02 -.351E+02 0.677E+02 0.325E+02 0.359E+01 -.423E+01 -.428E-02 0.374E-04 -.384E-03 0.126E-04
-.695E+02 -.364E+02 -.134E+02 0.745E+02 0.384E+02 0.119E+02 -.500E+01 -.205E+01 0.150E+01 0.970E-03 -.112E-02 -.380E-03
-.122E+02 0.127E+02 -.749E+02 0.125E+02 -.148E+02 0.802E+02 -.339E+00 0.214E+01 -.528E+01 0.524E-03 -.160E-02 0.249E-03
-.571E+02 -.229E+02 0.466E+02 0.600E+02 0.267E+02 -.498E+02 -.288E+01 -.373E+01 0.314E+01 -.502E-03 -.766E-03 0.539E-03
-.207E+02 0.669E+02 0.381E+02 0.205E+02 -.720E+02 -.409E+02 0.141E+00 0.501E+01 0.279E+01 -.735E-04 0.889E-03 0.326E-03
-.541E+02 0.290E+02 -.466E+02 0.566E+02 -.297E+02 0.517E+02 -.254E+01 0.734E+00 -.501E+01 -.510E-03 0.127E-03 -.112E-02
0.184E+02 -.545E+02 -.503E+02 -.168E+02 0.584E+02 0.537E+02 -.156E+01 -.395E+01 -.352E+01 -.339E-03 -.576E-03 0.191E-03
0.549E+02 0.381E+02 -.406E+02 -.578E+02 -.419E+02 0.435E+02 0.296E+01 0.381E+01 -.288E+01 -.733E-03 -.131E-02 -.332E-03
0.598E+02 -.325E+02 0.374E+02 -.632E+02 0.348E+02 -.414E+02 0.339E+01 -.232E+01 0.392E+01 -.112E-02 -.102E-02 -.557E-03
0.250E+02 0.378E+02 0.338E+02 -.250E+02 -.377E+02 -.338E+02 0.636E-01 -.204E-01 -.101E-01 0.916E-03 0.113E-03 0.181E-03
-----------------------------------------------------------------------------------------------
-.124E+01 -.421E+02 -.487E+01 -.284E-13 0.213E-12 0.497E-13 0.125E+01 0.421E+02 0.493E+01 0.114E-01 -.186E-01 -.439E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22093 6.31356 4.92905 -0.012460 0.062341 0.146296
5.84362 7.76188 4.46237 -0.039681 -0.023844 -0.022723
5.67566 6.15038 6.50090 -0.046353 -0.006785 -0.159632
5.79238 5.01606 4.07792 0.122697 -0.077947 -0.038563
3.61944 6.19076 4.63475 0.020680 0.025264 0.038815
5.32815 8.64265 3.46258 -0.029941 0.014143 -0.055484
6.08354 7.21872 7.36190 -0.027551 0.017323 -0.013893
7.16166 4.60535 3.92216 -0.165880 0.063100 -0.014948
2.53403 6.83713 5.29474 0.123532 -0.022406 0.142469
5.71252 9.65181 3.67649 -0.041451 -0.034503 -0.037090
4.22310 8.66924 3.47174 0.116133 -0.003833 -0.006389
5.66471 8.33713 2.45705 -0.009359 0.007526 0.037684
5.35905 8.05245 7.35585 0.047943 -0.068523 0.012161
7.06912 7.61567 7.06621 -0.048554 -0.036381 -0.006150
6.14871 6.80763 8.37798 0.003154 0.015976 0.042952
7.71639 5.33654 3.31679 0.043205 0.040656 0.021327
7.13635 3.64565 3.38906 0.021775 -0.029385 -0.000716
7.65049 4.47051 4.89886 -0.050135 0.041455 0.014763
2.86590 7.62683 5.99515 -0.027667 -0.067945 -0.076099
1.95324 6.09058 5.86130 0.028891 0.031426 -0.012080
1.88194 7.28876 4.53468 -0.043051 0.046018 -0.031121
4.74278 3.96836 3.06835 0.014072 0.006322 0.018422
-----------------------------------------------------------------------------------
total drift: 0.021452 -0.007580 0.017597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0016966100 eV
energy without entropy= -115.9453517902 energy(sigma->0) = -115.98291500
d Force = 0.8802605E-03[ 0.611E-05, 0.175E-02] d Energy = 0.8575930E-03 0.227E-04
d Force =-0.5349337E+00[-0.503E+00,-0.567E+00] d Ewald =-0.5349361E+00 0.237E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5316612E-03 (-0.1999886E+00)
number of electron 56.9999937 magnetization
augmentation part 3.0769702 magnetization
free energy = -0.116001165387E+03 energy without entropy= -0.115944819438E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3791769E-02 (-0.4311201E-02)
number of electron 56.9999937 magnetization
augmentation part 3.0785676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
0.9636
free energy = -0.116004957157E+03 energy without entropy= -0.115948611127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1557807E-03 (-0.8751556E-04)
number of electron 56.9999937 magnetization
augmentation part 3.0782060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
0.9612 2.3466
free energy = -0.116004801376E+03 energy without entropy= -0.115948455739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2811179E-04 (-0.5901616E-04)
number of electron 56.9999937 magnetization
augmentation part 3.0777915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
2.3064 0.9806 0.9806
free energy = -0.116004773264E+03 energy without entropy= -0.115948427923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6196406E-05 (-0.1367898E-04)
number of electron 56.9999937 magnetization
augmentation part 3.0779558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.4652 1.1180 1.1180 0.8291
free energy = -0.116004779461E+03 energy without entropy= -0.115948433952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.6161895E-06 (-0.1253640E-05)
number of electron 56.9999937 magnetization
augmentation part 3.0779558 magnetization
free energy = -0.116004780077E+03 energy without entropy= -0.115948434535E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6032 2 -79.7631 3 -79.6902 4 -80.2356 5 -79.7290
6 -58.8809 7 -58.8546 8 -58.9468 9 -58.9899 10 -41.1092
11 -41.1540 12 -41.1232 13 -41.1347 14 -41.0606 15 -41.1033
16 -41.2063 17 -41.1446 18 -41.2187 19 -41.2902 20 -41.1343
21 -41.1995 22 -39.1917
E-fermi : -2.9045 XC(G=0): -2.5371 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1834 2.00000
2 -24.4402 2.00000
3 -24.2507 2.00000
4 -24.1270 2.00000
5 -16.7650 2.00000
6 -16.0927 2.00000
7 -15.9674 2.00000
8 -15.9213 2.00000
9 -12.6048 2.00000
10 -11.4348 2.00000
11 -11.2523 2.00000
12 -11.1469 2.00000
13 -10.3263 2.00000
14 -10.2358 2.00000
15 -10.1076 2.00000
16 -10.0974 2.00000
17 -9.9989 2.00000
18 -9.7498 2.00000
19 -9.7233 2.00000
20 -9.5930 2.00000
21 -7.5351 2.00000
22 -7.1782 2.00000
23 -6.9083 2.00000
24 -6.5558 2.00000
25 -6.3816 2.00000
26 -6.0885 2.00000
27 -5.9846 2.00000
28 -5.6898 2.00000
29 -2.8991 0.95375
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31 0.7187 -0.00000
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33 0.9511 -0.00000
34 1.0867 -0.00000
35 1.1755 -0.00000
36 1.2503 -0.00000
37 1.7926 -0.00000
38 1.9174 -0.00000
39 2.1019 -0.00000
40 2.1910 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1839 2.00000
2 -24.4406 2.00000
3 -24.2511 2.00000
4 -24.1274 2.00000
5 -16.7647 2.00000
6 -16.0926 2.00000
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17 -9.9983 2.00000
18 -9.7507 2.00000
19 -9.7249 2.00000
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22 -7.1770 2.00000
23 -6.9078 2.00000
24 -6.5562 2.00000
25 -6.3834 2.00000
26 -6.0888 2.00000
27 -5.9848 2.00000
28 -5.6926 2.00000
29 -2.9012 0.97167
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31 0.1633 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1840 2.00000
2 -24.4405 2.00000
3 -24.2511 2.00000
4 -24.1273 2.00000
5 -16.7645 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1838 2.00000
2 -24.4406 2.00000
3 -24.2510 2.00000
4 -24.1274 2.00000
5 -16.7649 2.00000
6 -16.0929 2.00000
7 -15.9681 2.00000
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14 -10.2373 2.00000
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19 -9.7237 2.00000
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29 -2.9079 1.02865
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35 1.3290 -0.00000
36 1.5451 -0.00000
37 1.7255 -0.00000
38 1.8014 -0.00000
39 1.9325 -0.00000
40 2.1164 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1839 2.00000
2 -24.4407 2.00000
3 -24.2510 2.00000
4 -24.1274 2.00000
5 -16.7645 2.00000
6 -16.0923 2.00000
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10 -11.4345 2.00000
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12 -11.1478 2.00000
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14 -10.2377 2.00000
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19 -9.7247 2.00000
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24 -6.5552 2.00000
25 -6.3838 2.00000
26 -6.0878 2.00000
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39 1.9780 -0.00000
40 2.1972 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1836 2.00000
2 -24.4403 2.00000
3 -24.2507 2.00000
4 -24.1270 2.00000
5 -16.7642 2.00000
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23 -6.9056 2.00000
24 -6.5547 2.00000
25 -6.3834 2.00000
26 -6.0872 2.00000
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30 0.4045 -0.00000
31 0.4448 -0.00000
32 0.4614 -0.00000
33 0.7159 -0.00000
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36 1.2495 -0.00000
37 1.3688 -0.00000
38 2.0920 -0.00000
39 2.2361 -0.00000
40 2.3092 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.606 27.362 -0.007 -0.003 0.001 -0.012 -0.006 0.002
27.362 38.190 -0.009 -0.004 0.001 -0.017 -0.008 0.002
-0.007 -0.009 4.346 0.001 0.001 8.107 0.001 0.001
-0.003 -0.004 0.001 4.345 0.001 0.001 8.106 0.001
0.001 0.001 0.001 0.001 4.345 0.001 0.001 8.107
-0.012 -0.017 8.107 0.001 0.001 15.134 0.002 0.002
-0.006 -0.008 0.001 8.106 0.001 0.002 15.132 0.002
0.002 0.002 0.001 0.001 8.107 0.002 0.002 15.134
total augmentation occupancy for first ion, spin component: 1
12.837 -6.821 -0.078 -0.038 -0.069 0.024 0.011 0.023
-6.821 3.805 0.099 0.044 0.040 -0.026 -0.011 -0.012
-0.078 0.099 5.952 0.127 0.241 -1.964 -0.058 -0.110
-0.038 0.044 0.127 5.729 0.397 -0.058 -1.863 -0.165
-0.069 0.040 0.241 0.397 5.876 -0.110 -0.164 -1.918
0.024 -0.026 -1.964 -0.058 -0.110 0.671 0.024 0.044
0.011 -0.011 -0.058 -1.863 -0.164 0.024 0.631 0.065
0.023 -0.012 -0.110 -0.165 -1.918 0.044 0.065 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.88725 523.90005 462.99279 -243.24148 146.98885 10.03208
Hartree 1465.91696 1287.75048 1242.62881 -165.08434 97.38509 -2.98155
E(xc) -233.41619 -233.56523 -233.66717 -0.12605 0.23636 0.12835
Local -2862.16450 -2435.67087 -2333.27305 398.86123 -236.70778 -4.39774
n-local -116.14902 -118.77057 -119.14922 -2.44420 1.43575 0.47103
augment 21.75348 22.48058 22.73815 0.75848 -0.63801 -0.23019
Kinetic 926.81315 937.42390 941.59028 11.14997 -8.84249 -3.23111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1113330 -4.2041337 -3.8918844 -0.1263809 -0.1422236 -0.2091163
in kB -6.5870845 -6.7357677 -6.2354890 -0.2024846 -0.2278674 -0.3350413
external PRESSURE = -6.5194471 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.453E+01 0.240E+02 0.255E+00 -.487E+01 -.214E+02 0.838E+00 0.290E+00 -.245E+01 -.970E+00 0.277E-02 -.370E-02 0.205E-02
-.164E+03 -.163E+03 0.651E+01 0.191E+03 0.169E+03 0.120E+02 -.266E+02 -.655E+01 -.185E+02 -.162E-02 0.284E-02 0.553E-02
-.276E+02 0.161E+03 -.201E+03 0.261E+02 -.194E+03 0.211E+03 0.155E+01 0.327E+02 -.991E+01 -.797E-02 -.592E-02 -.571E-02
0.347E+02 0.183E+03 0.122E+03 -.583E+02 -.197E+03 -.133E+03 0.235E+02 0.138E+02 0.115E+02 0.894E-02 0.101E-01 -.893E-02
0.181E+03 0.113E+03 0.111E+03 -.185E+03 -.135E+03 -.137E+03 0.441E+01 0.217E+02 0.257E+02 0.343E-02 0.789E-02 -.737E-02
0.249E+02 -.165E+03 0.146E+03 -.271E+02 0.170E+03 -.151E+03 0.227E+01 -.452E+01 0.481E+01 0.262E-02 -.197E-02 -.469E-02
-.697E+02 -.106E+03 -.178E+03 0.719E+02 0.111E+03 0.183E+03 -.222E+01 -.495E+01 -.428E+01 0.959E-03 -.342E-02 0.693E-03
-.181E+03 0.108E+03 0.549E+02 0.188E+03 -.110E+03 -.559E+02 -.708E+01 0.257E+01 0.950E+00 -.466E-02 0.351E-02 0.283E-02
0.194E+03 -.571E+02 -.682E+02 -.200E+03 0.598E+02 0.713E+02 0.569E+01 -.263E+01 -.298E+01 0.248E-02 -.521E-02 0.472E-02
-.200E+02 -.747E+02 0.507E+01 0.219E+02 0.799E+02 -.404E+01 -.195E+01 -.523E+01 -.108E+01 0.280E-03 -.252E-03 -.619E-03
0.644E+02 -.338E+02 0.249E+02 -.700E+02 0.339E+02 -.249E+02 0.559E+01 -.164E+00 0.196E-01 0.129E-02 -.168E-03 -.646E-03
-.182E+02 -.658E+01 0.761E+02 0.200E+02 0.503E+01 -.812E+02 -.171E+01 0.156E+01 0.511E+01 0.650E-04 -.234E-04 0.424E-03
0.315E+02 -.635E+02 -.326E+02 -.351E+02 0.678E+02 0.326E+02 0.360E+01 -.426E+01 -.191E-01 0.273E-03 -.486E-03 0.252E-03
-.696E+02 -.363E+02 -.133E+02 0.745E+02 0.383E+02 0.118E+02 -.501E+01 -.206E+01 0.151E+01 0.835E-04 -.686E-03 0.206E-03
-.122E+02 0.130E+02 -.747E+02 0.126E+02 -.151E+02 0.800E+02 -.343E+00 0.215E+01 -.525E+01 0.209E-03 -.657E-03 0.509E-04
-.575E+02 -.227E+02 0.464E+02 0.604E+02 0.264E+02 -.494E+02 -.292E+01 -.369E+01 0.311E+01 -.899E-03 0.383E-03 0.310E-03
-.207E+02 0.670E+02 0.380E+02 0.206E+02 -.720E+02 -.407E+02 0.132E+00 0.499E+01 0.277E+01 -.861E-03 0.296E-03 0.169E-03
-.540E+02 0.291E+02 -.468E+02 0.564E+02 -.298E+02 0.518E+02 -.252E+01 0.731E+00 -.500E+01 -.102E-02 0.554E-03 0.409E-03
0.184E+02 -.545E+02 -.504E+02 -.168E+02 0.583E+02 0.539E+02 -.156E+01 -.394E+01 -.352E+01 0.464E-03 -.882E-03 0.754E-03
0.547E+02 0.384E+02 -.407E+02 -.576E+02 -.422E+02 0.436E+02 0.295E+01 0.382E+01 -.289E+01 0.383E-03 -.579E-03 0.533E-03
0.599E+02 -.325E+02 0.369E+02 -.633E+02 0.348E+02 -.407E+02 0.340E+01 -.232E+01 0.386E+01 -.426E-03 -.456E-03 0.854E-04
0.251E+02 0.380E+02 0.338E+02 -.252E+02 -.380E+02 -.338E+02 0.654E-01 -.191E-01 -.785E-02 0.433E-03 -.311E-04 0.165E-03
-----------------------------------------------------------------------------------------------
-.154E+01 -.412E+02 -.490E+01 0.284E-13 -.121E-12 -.853E-13 0.155E+01 0.412E+02 0.493E+01 0.721E-02 0.111E-02 -.878E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.22029 6.31743 4.92699 -0.044395 0.062616 0.124879
5.84257 7.76686 4.46557 -0.022512 -0.009352 -0.034418
5.67025 6.15015 6.49810 -0.016076 0.029894 -0.082732
5.79400 5.02351 4.07148 -0.007722 -0.026834 -0.023957
3.61880 6.19748 4.62869 0.041235 -0.008442 0.024633
5.33165 8.64144 3.45742 -0.017786 -0.002611 -0.002533
6.08328 7.21655 7.36294 -0.039050 -0.060726 -0.009927
7.15723 4.60962 3.92279 0.002838 0.006714 -0.032583
2.53413 6.83337 5.29727 0.072462 0.061556 0.110059
5.71171 9.65180 3.66840 -0.017488 -0.012588 -0.041825
4.22888 8.66586 3.46375 0.041131 0.000954 -0.011613
5.67012 8.32904 2.45649 0.018036 0.003653 -0.005172
5.36123 8.05072 7.36006 0.019192 -0.047173 0.013000
7.06764 7.61259 7.06498 -0.026001 -0.037725 -0.008451
6.14971 6.80175 8.37884 0.002367 0.028231 -0.002050
7.72161 5.33744 3.31995 0.015599 0.020672 0.028920
7.13323 3.64760 3.39105 0.026114 0.003529 0.014220
7.64341 4.47465 4.90183 -0.060408 0.036161 -0.002109
2.86665 7.62235 5.99813 -0.029077 -0.065976 -0.066098
1.95811 6.08455 5.86504 0.032244 0.011069 -0.014474
1.87422 7.28909 4.54308 -0.000016 0.005275 0.007983
4.74500 3.97379 3.07303 0.009315 0.001102 0.014249
-----------------------------------------------------------------------------------
total drift: 0.018031 -0.007405 0.011470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0047800768 eV
energy without entropy= -115.9484345348 energy(sigma->0) = -115.98599823
d Force = 0.3067351E-02[ 0.196E-02, 0.418E-02] d Energy = 0.3083467E-02-0.161E-04
d Force =-0.2829483E+01[-0.278E+01,-0.288E+01] d Ewald =-0.2829508E+01 0.250E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003083 1 .order -0.003067 -0.004178 -0.001957
(g-gl).g = 0.107E-01 g.g = 0.104E-01 gl.gl = 0.107E-01
g(Force) = 0.104E-01 g(Stress)= 0.000E+00 ortho = 0.184E-04
gamma = 0.99854
trial = 0.40216
opt step = 0.75647 (harmonic = 0.75647) maximal distance =0.01580277
next E = -116.005626 (d E = -0.00393)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1929936E-02 (-0.1552286E+00)
number of electron 56.9999927 magnetization
augmentation part 3.0780669 magnetization
free energy = -0.116002849524E+03 energy without entropy= -0.115946502905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2932824E-02 (-0.3347304E-02)
number of electron 56.9999927 magnetization
augmentation part 3.0794540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
0.9649
free energy = -0.116005782348E+03 energy without entropy= -0.115949435641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1164883E-03 (-0.6754999E-04)
number of electron 56.9999927 magnetization
augmentation part 3.0791588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
0.9617 2.3548
free energy = -0.116005665860E+03 energy without entropy= -0.115949319496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2518453E-04 (-0.4603509E-04)
number of electron 56.9999927 magnetization
augmentation part 3.0787945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
2.3115 0.9734 0.9734
free energy = -0.116005640675E+03 energy without entropy= -0.115949294583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4901863E-05 (-0.1066215E-04)
number of electron 56.9999927 magnetization
augmentation part 3.0789382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.4656 1.1138 1.1138 0.8277
free energy = -0.116005645577E+03 energy without entropy= -0.115949299338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1137028E-05 (-0.1010895E-05)
number of electron 56.9999927 magnetization
augmentation part 3.0789382 magnetization
free energy = -0.116005646714E+03 energy without entropy= -0.115949300442E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6062 2 -79.7628 3 -79.6962 4 -80.2549 5 -79.7306
6 -58.8749 7 -58.8622 8 -58.9450 9 -58.9881 10 -41.1171
11 -41.1655 12 -41.1385 13 -41.1504 14 -41.0754 15 -41.1029
16 -41.1876 17 -41.1270 18 -41.2020 19 -41.2822 20 -41.1344
21 -41.1762 22 -39.1905
E-fermi : -2.8945 XC(G=0): -2.5349 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2020 2.00000
2 -24.4681 2.00000
3 -24.2541 2.00000
4 -24.1247 2.00000
5 -16.7650 2.00000
6 -16.0965 2.00000
7 -15.9775 2.00000
8 -15.9130 2.00000
9 -12.6130 2.00000
10 -11.4413 2.00000
11 -11.2643 2.00000
12 -11.1529 2.00000
13 -10.3368 2.00000
14 -10.2386 2.00000
15 -10.1146 2.00000
16 -10.1007 2.00000
17 -10.0010 2.00000
18 -9.7548 2.00000
19 -9.7253 2.00000
20 -9.5932 2.00000
21 -7.5318 2.00000
22 -7.1751 2.00000
23 -6.9065 2.00000
24 -6.5651 2.00000
25 -6.3802 2.00000
26 -6.0921 2.00000
27 -5.9928 2.00000
28 -5.6940 2.00000
29 -2.8891 0.95399
30 -0.2444 -0.00000
31 0.7155 -0.00000
32 0.8427 -0.00000
33 0.9520 -0.00000
34 1.0848 -0.00000
35 1.1775 -0.00000
36 1.2501 -0.00000
37 1.7993 -0.00000
38 1.9175 -0.00000
39 2.1083 -0.00000
40 2.1931 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2024 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.007 -0.003 0.001 -0.013 -0.006 0.002
27.363 38.191 -0.009 -0.004 0.001 -0.017 -0.008 0.002
-0.007 -0.009 4.346 0.001 0.001 8.107 0.001 0.001
-0.003 -0.004 0.001 4.345 0.001 0.001 8.106 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.107
-0.013 -0.017 8.107 0.001 0.001 15.135 0.002 0.002
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0.002 0.002 0.001 0.001 8.107 0.002 0.002 15.134
total augmentation occupancy for first ion, spin component: 1
12.854 -6.832 -0.069 -0.025 -0.060 0.021 0.006 0.019
-6.832 3.811 0.094 0.037 0.034 -0.024 -0.008 -0.010
-0.069 0.094 5.956 0.124 0.238 -1.965 -0.057 -0.109
-0.025 0.037 0.124 5.750 0.398 -0.057 -1.871 -0.166
-0.060 0.034 0.238 0.398 5.872 -0.108 -0.165 -1.916
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0.006 -0.008 -0.057 -1.871 -0.165 0.023 0.634 0.065
0.019 -0.010 -0.109 -0.166 -1.916 0.044 0.065 0.651
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.05070 519.23787 468.90681 -242.39392 145.83546 9.09409
Hartree 1466.51803 1284.93689 1247.01399 -164.35902 96.49782 -3.42793
E(xc) -233.43249 -233.59089 -233.68418 -0.12483 0.23698 0.12704
Local -2863.78237 -2428.49186 -2343.39174 397.30153 -234.65573 -3.11633
n-local -116.23556 -118.81871 -119.08335 -2.40261 1.40708 0.48587
augment 21.75954 22.50244 22.71963 0.74958 -0.63457 -0.22863
Kinetic 927.00895 937.78501 941.36217 11.02800 -8.83253 -3.20772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8656451 -4.1917105 -3.9091388 -0.2012686 -0.1454873 -0.2736128
in kB -6.1934489 -6.7158636 -6.2631335 -0.3224680 -0.2330964 -0.4383763
external PRESSURE = -6.3908153 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.466E+01 0.241E+02 0.351E+00 -.497E+01 -.216E+02 0.801E+00 0.236E+00 -.250E+01 -.106E+01 0.219E-02 -.260E-02 0.283E-02
-.164E+03 -.164E+03 0.498E+01 0.190E+03 0.171E+03 0.137E+02 -.264E+02 -.677E+01 -.188E+02 -.200E-02 0.297E-02 0.607E-02
-.268E+02 0.161E+03 -.202E+03 0.252E+02 -.194E+03 0.211E+03 0.170E+01 0.326E+02 -.996E+01 -.750E-02 -.424E-02 -.331E-02
0.351E+02 0.182E+03 0.123E+03 -.589E+02 -.195E+03 -.134E+03 0.236E+02 0.135E+02 0.117E+02 0.691E-02 0.978E-02 -.694E-02
0.181E+03 0.112E+03 0.113E+03 -.185E+03 -.134E+03 -.139E+03 0.433E+01 0.214E+02 0.260E+02 0.364E-02 0.772E-02 -.534E-02
0.241E+02 -.165E+03 0.147E+03 -.263E+02 0.170E+03 -.151E+03 0.225E+01 -.451E+01 0.486E+01 0.204E-02 -.175E-02 -.411E-02
-.699E+02 -.106E+03 -.178E+03 0.721E+02 0.110E+03 0.183E+03 -.224E+01 -.496E+01 -.429E+01 0.508E-03 -.251E-02 0.132E-02
-.182E+03 0.109E+03 0.547E+02 0.189E+03 -.111E+03 -.557E+02 -.705E+01 0.259E+01 0.924E+00 -.490E-02 0.355E-02 0.300E-02
0.195E+03 -.562E+02 -.688E+02 -.200E+03 0.588E+02 0.719E+02 0.567E+01 -.255E+01 -.304E+01 0.288E-02 -.407E-02 0.506E-02
-.198E+02 -.748E+02 0.527E+01 0.218E+02 0.801E+02 -.425E+01 -.193E+01 -.525E+01 -.107E+01 0.147E-03 -.330E-03 -.499E-03
0.646E+02 -.337E+02 0.252E+02 -.702E+02 0.339E+02 -.252E+02 0.562E+01 -.154E+00 0.303E-01 0.118E-02 -.156E-03 -.555E-03
-.184E+02 -.627E+01 0.762E+02 0.202E+02 0.468E+01 -.813E+02 -.172E+01 0.160E+01 0.511E+01 -.425E-04 0.130E-04 0.239E-03
0.314E+02 -.636E+02 -.328E+02 -.350E+02 0.678E+02 0.328E+02 0.360E+01 -.428E+01 -.322E-01 0.246E-03 -.433E-03 0.373E-03
-.696E+02 -.362E+02 -.133E+02 0.746E+02 0.382E+02 0.117E+02 -.501E+01 -.206E+01 0.153E+01 -.122E-03 -.539E-03 0.388E-03
-.123E+02 0.132E+02 -.746E+02 0.127E+02 -.153E+02 0.798E+02 -.347E+00 0.216E+01 -.523E+01 0.734E-04 -.406E-03 -.299E-04
-.578E+02 -.225E+02 0.461E+02 0.608E+02 0.261E+02 -.491E+02 -.295E+01 -.366E+01 0.308E+01 -.942E-03 0.529E-03 0.275E-03
-.208E+02 0.671E+02 0.378E+02 0.207E+02 -.721E+02 -.405E+02 0.125E+00 0.498E+01 0.275E+01 -.941E-03 0.241E-03 0.164E-03
-.539E+02 0.292E+02 -.469E+02 0.563E+02 -.299E+02 0.519E+02 -.250E+01 0.729E+00 -.499E+01 -.107E-02 0.601E-03 0.631E-03
0.184E+02 -.544E+02 -.506E+02 -.169E+02 0.583E+02 0.540E+02 -.156E+01 -.394E+01 -.352E+01 0.582E-03 -.700E-03 0.900E-03
0.545E+02 0.386E+02 -.409E+02 -.574E+02 -.425E+02 0.437E+02 0.293E+01 0.383E+01 -.290E+01 0.512E-03 -.377E-03 0.711E-03
0.600E+02 -.325E+02 0.364E+02 -.634E+02 0.348E+02 -.401E+02 0.341E+01 -.232E+01 0.380E+01 -.214E-03 -.283E-03 0.249E-03
0.253E+02 0.383E+02 0.338E+02 -.253E+02 -.383E+02 -.338E+02 0.670E-01 -.180E-01 -.584E-02 0.312E-03 0.872E-05 0.125E-03
-----------------------------------------------------------------------------------------------
-.180E+01 -.404E+02 -.492E+01 -.167E-12 -.355E-13 0.128E-12 0.182E+01 0.403E+02 0.493E+01 0.349E-02 0.702E-02 0.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21973 6.32084 4.92518 -0.075403 0.068085 0.099560
5.84165 7.77124 4.46838 -0.007642 0.003062 -0.045254
5.66547 6.14995 6.49563 0.010637 0.060502 -0.014650
5.79543 5.03008 4.06582 -0.126043 0.021154 -0.011971
3.61823 6.20340 4.62334 0.057177 -0.036775 0.013075
5.33473 8.64037 3.45288 -0.004341 -0.019210 0.047489
6.08306 7.21464 7.36385 -0.049639 -0.127881 -0.007514
7.15332 4.61338 3.92334 0.158588 -0.045290 -0.046490
2.53422 6.83006 5.29950 0.027801 0.135343 0.080072
5.71100 9.65180 3.66128 0.003237 0.005582 -0.046275
4.23397 8.66288 3.45670 -0.025043 0.004732 -0.016206
5.67488 8.32192 2.45599 0.042129 0.000103 -0.040885
5.36316 8.04919 7.36376 -0.006189 -0.028587 0.014084
7.06634 7.60987 7.06389 -0.006288 -0.038912 -0.010444
6.15059 6.79656 8.37959 0.001555 0.039042 -0.041184
7.72620 5.33824 3.32273 -0.009936 0.002124 0.036679
7.13048 3.64933 3.39280 0.029563 0.031926 0.027334
7.63718 4.47830 4.90445 -0.069759 0.031574 -0.016553
2.86731 7.61841 6.00075 -0.030340 -0.064748 -0.057406
1.96240 6.07924 5.86834 0.035769 -0.006512 -0.017292
1.86741 7.28937 4.55048 0.039236 -0.031707 0.042992
4.74695 3.97858 3.07715 0.004930 -0.003606 0.010840
-----------------------------------------------------------------------------------
total drift: 0.017289 -0.005596 0.002026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0056467142 eV
energy without entropy= -115.9493004417 energy(sigma->0) = -115.98686462
d Force = 0.8638861E-03[ 0.376E-05, 0.172E-02] d Energy = 0.8666374E-03-0.275E-05
d Force =-0.2415288E+01[-0.238E+01,-0.245E+01] d Ewald =-0.2415303E+01 0.153E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4646120E-03 (-0.1601927E+00)
number of electron 56.9999924 magnetization
augmentation part 3.0789614 magnetization
free energy = -0.116005180965E+03 energy without entropy= -0.115948835632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3022978E-02 (-0.3456178E-02)
number of electron 56.9999924 magnetization
augmentation part 3.0798363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
0.9978
free energy = -0.116008203943E+03 energy without entropy= -0.115951858637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1287110E-03 (-0.7495177E-04)
number of electron 56.9999924 magnetization
augmentation part 3.0798250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
0.9636 2.3381
free energy = -0.116008075232E+03 energy without entropy= -0.115951729960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3175253E-04 (-0.4485069E-04)
number of electron 56.9999924 magnetization
augmentation part 3.0793916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
2.3147 1.0025 1.0025
free energy = -0.116008043480E+03 energy without entropy= -0.115951698453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4958325E-05 (-0.1051114E-04)
number of electron 56.9999924 magnetization
augmentation part 3.0795129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
2.4734 1.1360 1.1360 0.8323
free energy = -0.116008048438E+03 energy without entropy= -0.115951703392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.5406173E-06 (-0.7069204E-06)
number of electron 56.9999924 magnetization
augmentation part 3.0795129 magnetization
free energy = -0.116008048979E+03 energy without entropy= -0.115951703907E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5985 2 -79.7618 3 -79.7197 4 -80.2421 5 -79.7323
6 -58.8671 7 -58.8707 8 -58.9383 9 -58.9868 10 -41.1180
11 -41.1702 12 -41.1283 13 -41.1544 14 -41.0713 15 -41.1189
16 -41.1969 17 -41.1362 18 -41.2083 19 -41.3372 20 -41.1321
21 -41.1704 22 -39.1761
E-fermi : -2.8672 XC(G=0): -2.5461 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2017 2.00000
2 -24.4584 2.00000
3 -24.2574 2.00000
4 -24.1481 2.00000
5 -16.7673 2.00000
6 -16.1001 2.00000
7 -15.9888 2.00000
8 -15.9195 2.00000
9 -12.6167 2.00000
10 -11.4440 2.00000
11 -11.2665 2.00000
12 -11.1649 2.00000
13 -10.3400 2.00000
14 -10.2351 2.00000
15 -10.1206 2.00000
16 -10.1040 2.00000
17 -9.9993 2.00000
18 -9.7588 2.00000
19 -9.7276 2.00000
20 -9.6025 2.00000
21 -7.5425 2.00000
22 -7.1842 2.00000
23 -6.9050 2.00000
24 -6.5834 2.00000
25 -6.3785 2.00000
26 -6.0975 2.00000
27 -6.0017 2.00000
28 -5.6986 2.00000
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band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2021 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.607 27.362 -0.007 -0.003 0.001 -0.012 -0.005 0.002
27.362 38.191 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.007 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.107 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.107
-0.012 -0.017 8.108 0.001 0.001 15.135 0.002 0.002
-0.005 -0.007 0.001 8.107 0.001 0.002 15.134 0.003
0.002 0.002 0.001 0.001 8.107 0.002 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.908 -6.864 -0.054 0.007 -0.076 0.015 -0.007 0.026
-6.864 3.830 0.085 0.017 0.043 -0.021 -0.001 -0.013
-0.054 0.085 5.943 0.109 0.249 -1.960 -0.051 -0.112
0.007 0.017 0.109 5.797 0.421 -0.052 -1.890 -0.174
-0.076 0.043 0.249 0.421 5.900 -0.112 -0.174 -1.926
0.015 -0.021 -1.960 -0.052 -0.112 0.670 0.021 0.045
-0.007 -0.001 -0.051 -1.890 -0.174 0.021 0.641 0.068
0.026 -0.013 -0.112 -0.174 -1.926 0.045 0.068 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.78567 514.46095 477.00214 -240.14070 144.72497 9.82904
Hartree 1467.01557 1282.12044 1252.18269 -163.47821 95.66732 -3.72801
E(xc) -233.47675 -233.62982 -233.71644 -0.12105 0.23920 0.12715
Local -2864.22352 -2421.10425 -2356.18668 394.41806 -232.64660 -3.33769
n-local -116.21818 -118.95395 -119.01670 -2.35831 1.37041 0.52300
augment 21.75895 22.52319 22.68704 0.73623 -0.63384 -0.23546
Kinetic 927.37401 938.29833 941.12417 10.83373 -8.86092 -3.28703
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7367196 -4.0375831 -3.6762559 -0.1102457 -0.1394667 -0.1090026
in kB -5.9868874 -6.4689242 -5.8900138 -0.1766331 -0.2234503 -0.1746415
external PRESSURE = -6.1152751 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.443E+01 0.242E+02 0.252E+00 -.479E+01 -.216E+02 0.889E+00 0.348E+00 -.256E+01 -.117E+01 0.510E-03 -.215E-02 0.601E-02
-.164E+03 -.165E+03 0.349E+01 0.190E+03 0.172E+03 0.154E+02 -.264E+02 -.685E+01 -.190E+02 -.259E-02 0.129E-02 0.802E-02
-.262E+02 0.162E+03 -.202E+03 0.245E+02 -.194E+03 0.211E+03 0.181E+01 0.326E+02 -.985E+01 -.900E-02 0.782E-03 -.294E-02
0.345E+02 0.181E+03 0.124E+03 -.582E+02 -.194E+03 -.136E+03 0.235E+02 0.132E+02 0.119E+02 -.114E-02 0.126E-01 -.333E-02
0.182E+03 0.111E+03 0.114E+03 -.186E+03 -.132E+03 -.140E+03 0.446E+01 0.211E+02 0.264E+02 0.712E-02 0.732E-02 0.144E-02
0.235E+02 -.165E+03 0.147E+03 -.257E+02 0.170E+03 -.152E+03 0.224E+01 -.449E+01 0.488E+01 0.182E-02 -.293E-02 -.123E-02
-.702E+02 -.105E+03 -.179E+03 0.725E+02 0.110E+03 0.183E+03 -.225E+01 -.491E+01 -.435E+01 -.420E-03 -.447E-02 0.228E-02
-.182E+03 0.109E+03 0.544E+02 0.189E+03 -.111E+03 -.554E+02 -.705E+01 0.263E+01 0.923E+00 -.893E-04 0.339E-02 0.458E-02
0.195E+03 -.553E+02 -.691E+02 -.200E+03 0.578E+02 0.722E+02 0.561E+01 -.258E+01 -.314E+01 0.140E-02 -.521E-03 0.936E-02
-.197E+02 -.749E+02 0.557E+01 0.216E+02 0.802E+02 -.457E+01 -.191E+01 -.527E+01 -.105E+01 0.377E-03 -.291E-03 0.259E-04
0.647E+02 -.336E+02 0.255E+02 -.704E+02 0.338E+02 -.256E+02 0.565E+01 -.146E+00 0.507E-01 0.376E-03 -.410E-03 0.110E-03
-.187E+02 -.601E+01 0.761E+02 0.205E+02 0.440E+01 -.813E+02 -.173E+01 0.162E+01 0.509E+01 0.228E-03 -.205E-03 0.319E-04
0.312E+02 -.637E+02 -.329E+02 -.348E+02 0.679E+02 0.330E+02 0.358E+01 -.429E+01 -.490E-01 -.186E-03 -.929E-03 0.399E-03
-.696E+02 -.362E+02 -.133E+02 0.746E+02 0.382E+02 0.117E+02 -.500E+01 -.206E+01 0.153E+01 0.203E-04 -.984E-03 0.535E-03
-.125E+02 0.133E+02 -.746E+02 0.128E+02 -.154E+02 0.798E+02 -.362E+00 0.215E+01 -.525E+01 -.226E-04 -.528E-03 -.747E-03
-.581E+02 -.224E+02 0.458E+02 0.611E+02 0.261E+02 -.489E+02 -.299E+01 -.366E+01 0.307E+01 -.884E-04 0.394E-03 0.657E-03
-.207E+02 0.673E+02 0.377E+02 0.206E+02 -.723E+02 -.404E+02 0.136E+00 0.500E+01 0.275E+01 -.102E-04 0.406E-03 0.468E-03
-.537E+02 0.293E+02 -.472E+02 0.561E+02 -.300E+02 0.522E+02 -.247E+01 0.721E+00 -.503E+01 -.377E-03 0.767E-03 0.959E-03
0.184E+02 -.545E+02 -.509E+02 -.168E+02 0.585E+02 0.545E+02 -.159E+01 -.400E+01 -.358E+01 0.283E-04 -.111E-02 0.978E-03
0.542E+02 0.390E+02 -.408E+02 -.571E+02 -.428E+02 0.437E+02 0.290E+01 0.385E+01 -.289E+01 0.408E-03 0.368E-03 0.117E-02
0.602E+02 -.324E+02 0.360E+02 -.636E+02 0.347E+02 -.397E+02 0.343E+01 -.231E+01 0.376E+01 -.347E-03 -.982E-04 0.130E-02
0.254E+02 0.386E+02 0.338E+02 -.255E+02 -.386E+02 -.338E+02 0.692E-01 -.168E-01 -.361E-02 0.208E-03 0.301E-03 0.445E-03
-----------------------------------------------------------------------------------------------
-.205E+01 -.398E+02 -.505E+01 0.188E-12 0.782E-13 0.995E-13 0.206E+01 0.398E+02 0.502E+01 -.179E-02 0.130E-01 0.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21744 6.32588 4.92560 -0.019713 0.019101 -0.018981
5.84053 7.77580 4.47023 0.015286 0.002007 -0.013414
5.66083 6.15113 6.49278 0.021844 0.029371 0.067455
5.79401 5.03728 4.05975 -0.099639 0.036849 -0.008364
3.61895 6.20862 4.61817 -0.047023 -0.009805 0.045076
5.33779 8.63884 3.44931 0.015557 -0.023705 0.002829
6.08170 7.20976 7.36462 -0.008233 -0.048654 -0.032982
7.15295 4.61619 3.92285 0.087431 -0.015639 -0.003735
2.53494 6.82977 5.30361 -0.042337 -0.006400 -0.061244
5.71034 9.65192 3.65293 0.021219 0.020849 -0.042420
4.23861 8.65994 3.44913 -0.079121 0.006700 -0.019369
5.68072 8.31463 2.45455 0.042856 0.010919 -0.025766
5.36498 8.04698 7.36787 -0.017606 -0.030327 0.016230
7.06486 7.60621 7.06255 -0.022737 -0.055018 0.001943
6.15153 6.79214 8.37943 -0.000740 0.009873 -0.025103
7.73067 5.33910 3.32642 -0.002252 0.017804 0.010572
7.12834 3.65182 3.39522 0.034218 0.008127 0.007357
7.62921 4.48276 4.90675 -0.046747 0.018136 0.006100
2.86729 7.61290 6.00212 0.023631 0.051551 0.049272
1.96761 6.07366 5.87132 0.052525 0.008066 -0.025388
1.86134 7.28894 4.55903 0.066758 -0.045365 0.059173
4.74907 3.98339 3.08162 0.004825 -0.004438 0.010759
-----------------------------------------------------------------------------------
total drift: 0.016044 -0.010455 -0.002682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0080489789 eV
energy without entropy= -115.9517039070 energy(sigma->0) = -115.98926729
d Force = 0.2390145E-02[ 0.110E-02, 0.368E-02] d Energy = 0.2402265E-02-0.121E-04
d Force =-0.3053367E+01[-0.302E+01,-0.309E+01] d Ewald =-0.3053367E+01-0.294E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002402 1 .order -0.002390 -0.003684 -0.001096
(g-gl).g = 0.795E-02 g.g = 0.778E-02 gl.gl = 0.104E-01
g(Force) = 0.778E-02 g(Stress)= 0.000E+00 ortho = 0.106E-04
gamma = 0.76618
trial = 0.47302
opt step = 0.67339 (harmonic = 0.67339) maximal distance =0.01217475
next E = -116.008269 (d E = -0.00262)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2663054E-03 (-0.2878927E-01)
number of electron 56.9999925 magnetization
augmentation part 3.0795820 magnetization
free energy = -0.116007782133E+03 energy without entropy= -0.115951437426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5456099E-03 (-0.6232557E-03)
number of electron 56.9999925 magnetization
augmentation part 3.0798756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
1.0022
free energy = -0.116008327743E+03 energy without entropy= -0.115951983071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2274622E-04 (-0.1335727E-04)
number of electron 56.9999925 magnetization
augmentation part 3.0799113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
0.9640 2.3504
free energy = -0.116008304997E+03 energy without entropy= -0.115951960325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3900619E-05 (-0.8044455E-05)
number of electron 56.9999925 magnetization
augmentation part 3.0799113 magnetization
free energy = -0.116008301096E+03 energy without entropy= -0.115951956521E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5953 2 -79.7578 3 -79.7283 4 -80.2372 5 -79.7322
6 -58.8627 7 -58.8756 8 -58.9353 9 -58.9863 10 -41.1179
11 -41.1717 12 -41.1232 13 -41.1566 14 -41.0702 15 -41.1264
16 -41.2007 17 -41.1399 18 -41.2106 19 -41.3614 20 -41.1314
21 -41.1685 22 -39.1701
E-fermi : -2.8554 XC(G=0): -2.5497 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2014 2.00000
2 -24.4536 2.00000
3 -24.2584 2.00000
4 -24.1563 2.00000
5 -16.7682 2.00000
6 -16.1014 2.00000
7 -15.9933 2.00000
8 -15.9222 2.00000
9 -12.6180 2.00000
10 -11.4447 2.00000
11 -11.2673 2.00000
12 -11.1693 2.00000
13 -10.3413 2.00000
14 -10.2333 2.00000
15 -10.1243 2.00000
16 -10.1034 2.00000
17 -9.9986 2.00000
18 -9.7601 2.00000
19 -9.7286 2.00000
20 -9.6058 2.00000
21 -7.5468 2.00000
22 -7.1878 2.00000
23 -6.9038 2.00000
24 -6.5910 2.00000
25 -6.3773 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2018 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.607 27.362 -0.007 -0.003 0.001 -0.012 -0.005 0.002
27.362 38.190 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.007 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.107 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.107
-0.012 -0.017 8.108 0.001 0.001 15.135 0.002 0.002
-0.005 -0.007 0.001 8.107 0.001 0.002 15.134 0.003
0.002 0.002 0.001 0.001 8.107 0.002 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.927 -6.876 -0.049 0.019 -0.083 0.013 -0.011 0.029
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-0.049 0.082 5.938 0.103 0.254 -1.958 -0.049 -0.114
0.019 0.010 0.103 5.816 0.430 -0.049 -1.897 -0.178
-0.083 0.047 0.254 0.430 5.911 -0.114 -0.177 -1.930
0.013 -0.019 -1.958 -0.049 -0.114 0.669 0.020 0.046
-0.011 0.002 -0.049 -1.897 -0.177 0.020 0.644 0.070
0.029 -0.015 -0.114 -0.178 -1.930 0.046 0.070 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.65424 512.43315 480.43300 -239.18094 144.24253 10.14116
Hartree 1467.21105 1280.90959 1254.35703 -163.10598 95.31258 -3.85862
E(xc) -233.49608 -233.64702 -233.73076 -0.11947 0.24011 0.12716
Local -2864.38333 -2417.95711 -2361.59402 393.19412 -231.78245 -3.42615
n-local -116.20298 -119.00565 -118.98114 -2.34241 1.35939 0.53575
augment 21.75705 22.53042 22.67190 0.73057 -0.63355 -0.23823
Kinetic 927.51650 938.50440 941.01312 10.75305 -8.87155 -3.31914
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6960160 -3.9847020 -3.5833314 -0.0710549 -0.1329270 -0.0380844
in kB -5.9216731 -6.3841993 -5.7411323 -0.1138426 -0.2129726 -0.0610180
external PRESSURE = -6.0156682 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.433E+01 0.242E+02 0.211E+00 -.472E+01 -.216E+02 0.926E+00 0.392E+00 -.258E+01 -.121E+01 0.938E-03 0.130E-02 0.677E-02
-.164E+03 -.166E+03 0.287E+01 0.190E+03 0.172E+03 0.162E+02 -.263E+02 -.689E+01 -.190E+02 -.217E-02 0.529E-02 0.654E-02
-.260E+02 0.162E+03 -.202E+03 0.242E+02 -.194E+03 0.211E+03 0.186E+01 0.326E+02 -.980E+01 -.779E-02 0.125E-03 -.251E-02
0.343E+02 0.181E+03 0.125E+03 -.579E+02 -.194E+03 -.137E+03 0.235E+02 0.131E+02 0.120E+02 -.472E-03 0.134E-01 -.203E-02
0.182E+03 0.111E+03 0.115E+03 -.187E+03 -.132E+03 -.141E+03 0.450E+01 0.210E+02 0.265E+02 0.627E-02 0.947E-02 0.168E-02
0.232E+02 -.165E+03 0.148E+03 -.254E+02 0.170E+03 -.153E+03 0.223E+01 -.448E+01 0.489E+01 0.375E-02 -.641E-02 0.332E-02
-.704E+02 -.104E+03 -.179E+03 0.727E+02 0.109E+03 0.184E+03 -.225E+01 -.489E+01 -.437E+01 -.152E-02 -.523E-02 -.160E-03
-.182E+03 0.109E+03 0.543E+02 0.189E+03 -.112E+03 -.552E+02 -.705E+01 0.265E+01 0.922E+00 0.245E-02 0.284E-02 0.361E-02
0.195E+03 -.549E+02 -.693E+02 -.200E+03 0.574E+02 0.723E+02 0.558E+01 -.259E+01 -.318E+01 0.165E-02 0.494E-03 0.847E-02
-.197E+02 -.750E+02 0.569E+01 0.216E+02 0.803E+02 -.470E+01 -.190E+01 -.528E+01 -.104E+01 0.513E-03 -.933E-03 0.494E-03
0.647E+02 -.336E+02 0.257E+02 -.705E+02 0.338E+02 -.257E+02 0.566E+01 -.143E+00 0.594E-01 0.630E-03 -.758E-03 0.568E-03
-.188E+02 -.590E+01 0.761E+02 0.206E+02 0.428E+01 -.812E+02 -.173E+01 0.163E+01 0.508E+01 0.182E-03 -.309E-03 0.515E-03
0.311E+02 -.637E+02 -.330E+02 -.347E+02 0.680E+02 0.331E+02 0.358E+01 -.430E+01 -.560E-01 -.151E-03 -.108E-02 -.207E-05
-.696E+02 -.362E+02 -.133E+02 0.746E+02 0.382E+02 0.117E+02 -.499E+01 -.206E+01 0.154E+01 -.207E-03 -.875E-03 0.370E-03
-.125E+02 0.133E+02 -.746E+02 0.129E+02 -.155E+02 0.798E+02 -.368E+00 0.215E+01 -.525E+01 -.114E-03 -.390E-03 -.911E-03
-.582E+02 -.224E+02 0.457E+02 0.612E+02 0.260E+02 -.488E+02 -.300E+01 -.367E+01 0.306E+01 -.129E-03 0.345E-03 0.641E-03
-.207E+02 0.674E+02 0.376E+02 0.206E+02 -.724E+02 -.403E+02 0.141E+00 0.501E+01 0.274E+01 0.362E-03 0.453E-03 0.473E-03
-.536E+02 0.293E+02 -.473E+02 0.560E+02 -.300E+02 0.524E+02 -.246E+01 0.718E+00 -.504E+01 0.545E-05 0.633E-03 0.729E-03
0.184E+02 -.545E+02 -.510E+02 -.167E+02 0.586E+02 0.547E+02 -.160E+01 -.402E+01 -.361E+01 0.157E-04 -.111E-02 0.744E-03
0.542E+02 0.391E+02 -.408E+02 -.570E+02 -.430E+02 0.437E+02 0.289E+01 0.386E+01 -.288E+01 0.402E-03 0.802E-03 0.108E-02
0.603E+02 -.324E+02 0.358E+02 -.637E+02 0.346E+02 -.395E+02 0.344E+01 -.231E+01 0.374E+01 0.856E-04 -.147E-03 0.134E-02
0.255E+02 0.387E+02 0.339E+02 -.255E+02 -.387E+02 -.338E+02 0.701E-01 -.163E-01 -.263E-02 -.204E-04 0.302E-03 0.205E-03
-----------------------------------------------------------------------------------------------
-.216E+01 -.395E+02 -.510E+01 -.114E-12 0.924E-13 0.213E-13 0.217E+01 0.395E+02 0.508E+01 0.468E-02 0.182E-01 0.319E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21647 6.32801 4.92578 0.001708 0.004587 -0.067233
5.84006 7.77773 4.47101 0.026980 -0.002235 -0.001763
5.65887 6.15163 6.49156 0.028392 0.013218 0.103091
5.79341 5.04033 4.05718 -0.086657 0.039240 -0.001185
3.61925 6.21083 4.61598 -0.093236 -0.002474 0.063916
5.33908 8.63819 3.44780 0.022521 -0.024179 -0.015400
6.08112 7.20769 7.36494 0.009062 -0.015997 -0.044290
7.15279 4.61739 3.92264 0.057815 -0.001147 0.013659
2.53524 6.82964 5.30536 -0.072936 -0.067257 -0.124522
5.71007 9.65198 3.64940 0.028699 0.027441 -0.041575
4.24058 8.65870 3.44592 -0.101974 0.008034 -0.021539
5.68319 8.31154 2.45394 0.042874 0.016358 -0.019149
5.36575 8.04604 7.36961 -0.022866 -0.030085 0.016649
7.06424 7.60465 7.06198 -0.028717 -0.061110 0.006238
6.15193 6.79027 8.37936 -0.001594 -0.002394 -0.018643
7.73257 5.33946 3.32798 0.001067 0.024896 -0.000987
7.12743 3.65288 3.39625 0.036177 -0.002051 -0.002013
7.62584 4.48464 4.90773 -0.037343 0.013076 0.014683
2.86729 7.61056 6.00271 0.047044 0.102178 0.094550
1.96981 6.07129 5.87258 0.059747 0.015037 -0.029827
1.85877 7.28876 4.56266 0.078446 -0.050612 0.065330
4.74996 3.98543 3.08351 0.004793 -0.004523 0.010012
-----------------------------------------------------------------------------------
total drift: 0.014695 -0.022347 0.010351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0083010959 eV
energy without entropy= -115.9519565210 energy(sigma->0) = -115.98951957
d Force = 0.1985860E-03[-0.672E-04, 0.464E-03] d Energy = 0.2521171E-03-0.535E-04
d Force =-0.1271641E+01[-0.127E+01,-0.128E+01] d Ewald =-0.1271641E+01-0.109E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4154182E-03 (-0.1377615E+00)
number of electron 56.9999932 magnetization
augmentation part 3.0795208 magnetization
free energy = -0.116007889578E+03 energy without entropy= -0.115951547008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2647838E-02 (-0.3065826E-02)
number of electron 56.9999933 magnetization
augmentation part 3.0805037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
1.0094
free energy = -0.116010537417E+03 energy without entropy= -0.115954194544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1239378E-03 (-0.7631728E-04)
number of electron 56.9999932 magnetization
augmentation part 3.0804276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
0.9796 2.1194
free energy = -0.116010413479E+03 energy without entropy= -0.115954070506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1927209E-04 (-0.2960974E-04)
number of electron 56.9999932 magnetization
augmentation part 3.0800639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
2.3512 1.0181 1.0181
free energy = -0.116010394207E+03 energy without entropy= -0.115954051437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6661939E-05 (-0.6897964E-05)
number of electron 56.9999932 magnetization
augmentation part 3.0800639 magnetization
free energy = -0.116010400869E+03 energy without entropy= -0.115954058084E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5987 2 -79.7695 3 -79.7393 4 -80.2317 5 -79.7359
6 -58.8663 7 -58.8672 8 -58.9432 9 -58.9788 10 -41.1110
11 -41.1540 12 -41.1174 13 -41.1439 14 -41.0672 15 -41.1224
16 -41.2239 17 -41.1586 18 -41.2373 19 -41.3372 20 -41.1370
21 -41.2040 22 -39.1622
E-fermi : -2.8325 XC(G=0): -2.5460 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2027 2.00000
2 -24.4400 2.00000
3 -24.2754 2.00000
4 -24.1812 2.00000
5 -16.7718 2.00000
6 -16.1030 2.00000
7 -15.9890 2.00000
8 -15.9327 2.00000
9 -12.6213 2.00000
10 -11.4494 2.00000
11 -11.2659 2.00000
12 -11.1775 2.00000
13 -10.3414 2.00000
14 -10.2390 2.00000
15 -10.1299 2.00000
16 -10.1072 2.00000
17 -10.0076 2.00000
18 -9.7630 2.00000
19 -9.7320 2.00000
20 -9.6136 2.00000
21 -7.5727 2.00000
22 -7.1832 2.00000
23 -6.9087 2.00000
24 -6.5861 2.00000
25 -6.3819 2.00000
26 -6.1039 2.00000
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band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2031 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4405 2.00000
3 -24.2757 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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4 -24.1812 2.00000
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40 2.3052 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.006 -0.003 0.001 -0.012 -0.005 0.002
27.363 38.191 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.006 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.107 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.012 -0.017 8.108 0.001 0.001 15.136 0.002 0.002
-0.005 -0.007 0.001 8.107 0.001 0.002 15.135 0.003
0.002 0.002 0.001 0.001 8.108 0.002 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.931 -6.878 -0.043 0.002 -0.086 0.011 -0.004 0.030
-6.878 3.839 0.077 0.019 0.049 -0.018 -0.002 -0.016
-0.043 0.077 5.942 0.105 0.262 -1.959 -0.050 -0.117
0.002 0.019 0.105 5.812 0.426 -0.050 -1.896 -0.176
-0.086 0.049 0.262 0.426 5.914 -0.117 -0.176 -1.931
0.011 -0.018 -1.959 -0.050 -0.117 0.669 0.021 0.047
-0.004 -0.002 -0.050 -1.896 -0.176 0.021 0.644 0.069
0.030 -0.016 -0.117 -0.176 -1.931 0.047 0.069 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.72343 507.82424 486.84341 -236.68667 143.14036 10.44410
Hartree 1468.09907 1277.27967 1258.77212 -161.87802 94.47368 -3.99632
E(xc) -233.52267 -233.67122 -233.74475 -0.11496 0.24175 0.12955
Local -2865.54555 -2409.82877 -2372.04287 389.65918 -229.91174 -3.45443
n-local -116.19516 -119.07330 -119.02044 -2.30773 1.34779 0.52215
augment 21.75487 22.54457 22.65206 0.71670 -0.62953 -0.24388
Kinetic 927.69868 938.88864 940.87257 10.57134 -8.83070 -3.38309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7397924 -3.7886247 -3.4203568 -0.0401651 -0.1683960 0.0180930
in kB -5.9918105 -6.0700486 -5.4800181 -0.0643516 -0.2698003 0.0289883
external PRESSURE = -5.8472924 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.431E+01 0.240E+02 -.287E+00 -.469E+01 -.215E+02 0.134E+01 0.388E+00 -.258E+01 -.110E+01 0.383E-02 -.515E-02 0.230E-03
-.164E+03 -.167E+03 0.142E+01 0.190E+03 0.174E+03 0.178E+02 -.263E+02 -.699E+01 -.192E+02 0.523E-02 -.135E-02 0.469E-02
-.250E+02 0.162E+03 -.201E+03 0.230E+02 -.195E+03 0.210E+03 0.205E+01 0.327E+02 -.960E+01 -.456E-02 -.694E-03 0.299E-02
0.332E+02 0.180E+03 0.126E+03 -.564E+02 -.193E+03 -.139E+03 0.233E+02 0.130E+02 0.123E+02 -.113E-01 0.197E-01 -.863E-02
0.182E+03 0.110E+03 0.116E+03 -.187E+03 -.131E+03 -.142E+03 0.443E+01 0.209E+02 0.267E+02 -.432E-02 0.551E-02 -.389E-03
0.228E+02 -.165E+03 0.148E+03 -.251E+02 0.170E+03 -.153E+03 0.219E+01 -.444E+01 0.492E+01 0.665E-02 -.556E-02 -.178E-02
-.709E+02 -.104E+03 -.180E+03 0.732E+02 0.109E+03 0.184E+03 -.228E+01 -.486E+01 -.437E+01 0.196E-02 -.794E-02 -.829E-03
-.181E+03 0.109E+03 0.539E+02 0.188E+03 -.112E+03 -.548E+02 -.708E+01 0.269E+01 0.902E+00 0.235E-02 0.329E-02 0.451E-02
0.195E+03 -.545E+02 -.698E+02 -.200E+03 0.570E+02 0.730E+02 0.564E+01 -.254E+01 -.312E+01 -.253E-02 -.593E-02 0.162E-02
-.195E+02 -.750E+02 0.601E+01 0.214E+02 0.803E+02 -.504E+01 -.188E+01 -.529E+01 -.101E+01 0.141E-02 0.567E-03 -.391E-04
0.646E+02 -.336E+02 0.259E+02 -.703E+02 0.337E+02 -.261E+02 0.563E+01 -.141E+00 0.787E-01 -.461E-03 -.530E-03 -.172E-03
-.190E+02 -.570E+01 0.760E+02 0.208E+02 0.407E+01 -.811E+02 -.174E+01 0.165E+01 0.506E+01 0.932E-03 -.518E-03 -.109E-03
0.310E+02 -.637E+02 -.332E+02 -.346E+02 0.680E+02 0.333E+02 0.356E+01 -.430E+01 -.804E-01 0.200E-03 -.110E-02 -.145E-03
-.697E+02 -.362E+02 -.133E+02 0.747E+02 0.382E+02 0.117E+02 -.499E+01 -.207E+01 0.154E+01 0.454E-03 -.147E-02 -.197E-03
-.127E+02 0.134E+02 -.746E+02 0.130E+02 -.156E+02 0.798E+02 -.378E+00 0.215E+01 -.526E+01 0.430E-03 -.109E-02 -.834E-03
-.584E+02 -.223E+02 0.455E+02 0.614E+02 0.260E+02 -.486E+02 -.303E+01 -.368E+01 0.305E+01 0.605E-03 0.641E-03 0.343E-03
-.206E+02 0.675E+02 0.374E+02 0.205E+02 -.725E+02 -.402E+02 0.154E+00 0.503E+01 0.274E+01 0.569E-03 -.334E-03 0.162E-03
-.533E+02 0.294E+02 -.476E+02 0.557E+02 -.301E+02 0.528E+02 -.242E+01 0.712E+00 -.509E+01 0.475E-03 0.418E-03 0.780E-03
0.183E+02 -.544E+02 -.511E+02 -.167E+02 0.584E+02 0.547E+02 -.160E+01 -.398E+01 -.359E+01 -.641E-03 -.155E-02 -.225E-03
0.540E+02 0.395E+02 -.410E+02 -.568E+02 -.434E+02 0.439E+02 0.286E+01 0.389E+01 -.290E+01 0.409E-04 0.281E-03 -.623E-03
0.607E+02 -.325E+02 0.355E+02 -.642E+02 0.349E+02 -.393E+02 0.351E+01 -.235E+01 0.375E+01 -.218E-03 -.135E-02 0.742E-03
0.255E+02 0.390E+02 0.339E+02 -.256E+02 -.390E+02 -.339E+02 0.724E-01 -.148E-01 -.328E-03 0.861E-03 0.656E-03 0.879E-03
-----------------------------------------------------------------------------------------------
-.204E+01 -.394E+02 -.563E+01 -.284E-13 -.284E-13 0.782E-13 0.205E+01 0.394E+02 0.562E+01 0.196E-02 -.349E-02 0.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21442 6.33273 4.92450 0.006536 -0.027247 -0.039964
5.83970 7.78183 4.47265 0.037349 0.010896 0.019648
5.65533 6.15303 6.49151 -0.020046 -0.061441 0.007796
5.78997 5.04788 4.05160 0.044742 -0.011179 -0.036999
3.61761 6.21553 4.61285 -0.062723 -0.008182 0.030110
5.34243 8.63619 3.44416 -0.036734 0.015015 -0.050499
6.08010 7.20284 7.36454 0.014488 0.070555 0.010324
7.15388 4.61993 3.92253 -0.096704 0.048131 0.029292
2.53410 6.82771 5.30603 0.029603 -0.028740 0.034372
5.71018 9.65277 3.64075 0.031295 0.006150 -0.038389
4.24229 8.65622 3.43847 -0.052757 0.003531 -0.024041
5.68958 8.30529 2.45215 0.039233 0.018028 -0.003409
5.36685 8.04328 7.37378 -0.023312 -0.029806 0.015348
7.06218 7.59979 7.06090 -0.001205 -0.050067 0.003973
6.15275 6.78618 8.37874 0.000598 -0.019678 -0.006462
7.73668 5.34087 3.33132 0.006272 0.036404 -0.018058
7.12637 3.65510 3.39841 0.034281 -0.013358 -0.013237
7.61764 4.48903 4.91019 -0.006627 0.000325 0.054656
2.86844 7.60806 6.00630 0.017850 0.063037 0.058801
1.97605 6.06656 5.87456 0.030199 -0.008529 -0.013955
1.85517 7.28712 4.57208 0.004041 -0.006717 -0.028647
4.75201 3.98971 3.08784 0.003622 -0.007129 0.009337
-----------------------------------------------------------------------------------
total drift: 0.011775 -0.006190 -0.000117
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0104008687 eV
energy without entropy= -115.9540580839 energy(sigma->0) = -115.99161994
d Force = 0.2015492E-02[ 0.767E-03, 0.326E-02] d Energy = 0.2099773E-02-0.843E-04
d Force =-0.1870688E+01[-0.185E+01,-0.190E+01] d Ewald =-0.1870713E+01 0.254E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002100 1 .order -0.002015 -0.003264 -0.000767
(g-gl).g = 0.655E-02 g.g = 0.664E-02 gl.gl = 0.778E-02
g(Force) = 0.664E-02 g(Stress)= 0.000E+00 ortho =-0.335E-03
gamma = 0.84208
trial = 0.51309
opt step = 0.63892 (harmonic = 0.67065) maximal distance =0.01174105
next E = -116.010496 (d E = -0.00220)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4105019E-04 (-0.8274236E-02)
number of electron 56.9999935 magnetization
augmentation part 3.0801676 magnetization
free energy = -0.116010353157E+03 energy without entropy= -0.115954010819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1630051E-03 (-0.1869083E-03)
number of electron 56.9999935 magnetization
augmentation part 3.0803669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
1.0282
free energy = -0.116010516162E+03 energy without entropy= -0.115954173776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5409539E-05 (-0.4042267E-05)
number of electron 56.9999935 magnetization
augmentation part 3.0803669 magnetization
free energy = -0.116010510752E+03 energy without entropy= -0.115954168343E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5998 2 -79.7727 3 -79.7411 4 -80.2333 5 -79.7369
6 -58.8666 7 -58.8652 8 -58.9428 9 -58.9794 10 -41.1080
11 -41.1473 12 -41.1192 13 -41.1394 14 -41.0656 15 -41.1229
16 -41.2302 17 -41.1611 18 -41.2438 19 -41.3309 20 -41.1407
21 -41.2124 22 -39.1607
E-fermi : -2.8274 XC(G=0): -2.5447 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2037 2.00000
2 -24.4374 2.00000
3 -24.2797 2.00000
4 -24.1870 2.00000
5 -16.7729 2.00000
6 -16.1033 2.00000
7 -15.9876 2.00000
8 -15.9357 2.00000
9 -12.6222 2.00000
10 -11.4507 2.00000
11 -11.2659 2.00000
12 -11.1794 2.00000
13 -10.3417 2.00000
14 -10.2407 2.00000
15 -10.1313 2.00000
16 -10.1084 2.00000
17 -10.0098 2.00000
18 -9.7640 2.00000
19 -9.7329 2.00000
20 -9.6154 2.00000
21 -7.5796 2.00000
22 -7.1818 2.00000
23 -6.9104 2.00000
24 -6.5845 2.00000
25 -6.3835 2.00000
26 -6.1055 2.00000
27 -6.0089 2.00000
28 -5.7038 2.00000
29 -2.8219 0.95296
30 -0.2485 -0.00000
31 0.7201 -0.00000
32 0.8371 -0.00000
33 0.9571 -0.00000
34 1.0809 -0.00000
35 1.1758 -0.00000
36 1.2427 -0.00000
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band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2041 2.00000
2 -24.4377 2.00000
3 -24.2801 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4378 2.00000
3 -24.2800 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2797 2.00000
4 -24.1870 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.006 -0.003 0.001 -0.012 -0.005 0.002
27.363 38.192 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.006 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.107 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.012 -0.017 8.108 0.001 0.001 15.136 0.002 0.002
-0.005 -0.007 0.001 8.107 0.001 0.002 15.135 0.003
0.002 0.002 0.001 0.001 8.108 0.002 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.933 -6.880 -0.044 -0.006 -0.085 0.011 -0.001 0.030
-6.880 3.840 0.079 0.023 0.048 -0.018 -0.004 -0.015
-0.044 0.079 5.945 0.107 0.263 -1.960 -0.050 -0.118
-0.006 0.023 0.107 5.812 0.424 -0.051 -1.897 -0.176
-0.085 0.048 0.263 0.424 5.914 -0.117 -0.175 -1.931
0.011 -0.018 -1.960 -0.051 -0.117 0.670 0.021 0.047
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0.030 -0.015 -0.118 -0.176 -1.931 0.047 0.069 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.73639 506.68973 488.41614 -236.07078 142.86938 10.51440
Hartree 1468.32896 1276.37548 1259.88508 -161.57280 94.26641 -4.03766
E(xc) -233.52853 -233.67679 -233.74756 -0.11372 0.24204 0.13017
Local -2865.83038 -2407.80888 -2374.63303 388.78468 -229.45219 -3.45051
n-local -116.19600 -119.09251 -119.02916 -2.30032 1.34612 0.51779
augment 21.75580 22.54920 22.64859 0.71330 -0.62850 -0.24522
Kinetic 927.75374 938.98897 940.83920 10.52785 -8.81930 -3.39509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7324838 -3.7272747 -3.3731984 -0.0317815 -0.1760395 0.0338934
in kB -5.9801009 -5.9717551 -5.4044619 -0.0509196 -0.2820464 0.0543032
external PRESSURE = -5.7854393 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.431E+01 0.240E+02 -.415E+00 -.469E+01 -.215E+02 0.145E+01 0.389E+00 -.257E+01 -.107E+01 0.362E-02 -.321E-02 0.425E-02
-.164E+03 -.167E+03 0.107E+01 0.190E+03 0.174E+03 0.182E+02 -.263E+02 -.702E+01 -.193E+02 0.101E-01 -.221E-01 -.330E-02
-.248E+02 0.163E+03 -.200E+03 0.227E+02 -.195E+03 0.210E+03 0.209E+01 0.327E+02 -.955E+01 0.220E-01 -.147E-01 -.237E-02
0.329E+02 0.180E+03 0.127E+03 -.561E+02 -.193E+03 -.139E+03 0.232E+02 0.130E+02 0.123E+02 0.313E-01 -.397E-01 0.276E-01
0.182E+03 0.110E+03 0.116E+03 -.187E+03 -.131E+03 -.143E+03 0.441E+01 0.209E+02 0.267E+02 0.805E-02 -.272E-01 0.157E-01
0.228E+02 -.165E+03 0.149E+03 -.250E+02 0.169E+03 -.154E+03 0.219E+01 -.443E+01 0.492E+01 -.380E-02 0.435E-02 0.839E-02
-.710E+02 -.104E+03 -.180E+03 0.733E+02 0.109E+03 0.185E+03 -.228E+01 -.485E+01 -.437E+01 0.288E-02 0.202E-02 -.244E-02
-.180E+03 0.109E+03 0.538E+02 0.187E+03 -.112E+03 -.547E+02 -.709E+01 0.270E+01 0.896E+00 0.464E-02 -.627E-02 -.199E-02
0.195E+03 -.544E+02 -.699E+02 -.200E+03 0.569E+02 0.731E+02 0.566E+01 -.253E+01 -.311E+01 -.823E-05 0.235E-02 -.355E-02
-.195E+02 -.750E+02 0.608E+01 0.214E+02 0.803E+02 -.513E+01 -.188E+01 -.529E+01 -.999E+00 -.346E-03 0.287E-03 0.259E-02
0.646E+02 -.336E+02 0.260E+02 -.703E+02 0.337E+02 -.261E+02 0.563E+01 -.140E+00 0.827E-01 -.142E-03 0.101E-02 0.249E-02
-.191E+02 -.566E+01 0.760E+02 0.208E+02 0.402E+01 -.811E+02 -.175E+01 0.166E+01 0.506E+01 -.430E-03 0.766E-03 0.159E-03
0.310E+02 -.638E+02 -.333E+02 -.346E+02 0.680E+02 0.334E+02 0.355E+01 -.431E+01 -.862E-01 0.131E-02 -.262E-03 -.100E-02
-.697E+02 -.362E+02 -.133E+02 0.747E+02 0.382E+02 0.117E+02 -.499E+01 -.207E+01 0.155E+01 0.134E-03 0.403E-03 -.121E-03
-.127E+02 0.134E+02 -.746E+02 0.131E+02 -.156E+02 0.799E+02 -.380E+00 0.215E+01 -.526E+01 0.528E-03 0.511E-03 -.637E-03
-.584E+02 -.223E+02 0.454E+02 0.615E+02 0.260E+02 -.485E+02 -.304E+01 -.368E+01 0.305E+01 -.167E-03 -.190E-02 0.119E-03
-.206E+02 0.675E+02 0.374E+02 0.204E+02 -.725E+02 -.401E+02 0.157E+00 0.504E+01 0.274E+01 0.142E-02 0.696E-03 0.790E-03
-.532E+02 0.294E+02 -.477E+02 0.556E+02 -.301E+02 0.528E+02 -.241E+01 0.711E+00 -.511E+01 0.188E-02 -.154E-02 -.102E-02
0.183E+02 -.543E+02 -.511E+02 -.167E+02 0.583E+02 0.548E+02 -.160E+01 -.398E+01 -.359E+01 -.153E-03 0.642E-03 -.112E-02
0.539E+02 0.395E+02 -.411E+02 -.568E+02 -.434E+02 0.440E+02 0.285E+01 0.390E+01 -.291E+01 -.208E-02 -.430E-03 -.245E-03
0.608E+02 -.326E+02 0.354E+02 -.643E+02 0.349E+02 -.392E+02 0.352E+01 -.236E+01 0.376E+01 -.183E-03 0.437E-03 -.216E-02
0.256E+02 0.391E+02 0.339E+02 -.256E+02 -.391E+02 -.339E+02 0.729E-01 -.144E-01 0.251E-03 0.779E-03 -.858E-03 0.611E-03
-----------------------------------------------------------------------------------------------
-.207E+01 -.394E+02 -.580E+01 -.178E-13 0.135E-12 -.142E-13 0.200E+01 0.395E+02 0.575E+01 0.814E-01 -.105E+00 0.428E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21391 6.33388 4.92418 0.011922 -0.033502 -0.032679
5.83961 7.78284 4.47305 0.037823 0.011289 0.021026
5.65446 6.15338 6.49149 -0.030907 -0.080867 -0.016575
5.78912 5.04973 4.05023 0.075393 -0.024635 -0.040944
3.61720 6.21669 4.61208 -0.056214 -0.012101 0.024823
5.34325 8.63570 3.44327 -0.050348 0.024800 -0.061127
6.07985 7.20165 7.36444 0.016728 0.092669 0.023725
7.15415 4.62055 3.92251 -0.133831 0.059937 0.034641
2.53382 6.82723 5.30619 0.054561 -0.020333 0.072878
5.71021 9.65296 3.63862 0.032330 0.002646 -0.037688
4.24271 8.65561 3.43665 -0.042740 0.002913 -0.025004
5.69114 8.30376 2.45171 0.038139 0.018954 0.000506
5.36712 8.04260 7.37480 -0.023982 -0.029041 0.015081
7.06167 7.59860 7.06064 0.005488 -0.047080 0.003299
6.15295 6.78518 8.37859 0.000969 -0.023795 -0.003924
7.73768 5.34121 3.33213 0.007861 0.040733 -0.022849
7.12611 3.65565 3.39894 0.033509 -0.017475 -0.016750
7.61563 4.49011 4.91080 0.000298 -0.002221 0.064960
2.86872 7.60744 6.00718 0.010231 0.053419 0.049713
1.97758 6.06540 5.87505 0.023878 -0.012482 -0.011331
1.85429 7.28671 4.57440 -0.014034 0.003871 -0.050829
4.75251 3.99076 3.08890 0.002925 -0.007701 0.009047
-----------------------------------------------------------------------------------
total drift: 0.015521 -0.010377 -0.001916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0105107521 eV
energy without entropy= -115.9541683433 energy(sigma->0) = -115.99172995
d Force = 0.1043777E-03[ 0.207E-04, 0.188E-03] d Energy = 0.1098834E-03-0.551E-05
d Force =-0.4511798E+00[-0.450E+00,-0.453E+00] d Ewald =-0.4511799E+00 0.983E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5868322E-03 (-0.8701427E-01)
number of electron 56.9999943 magnetization
augmentation part 3.0789128 magnetization
free energy = -0.116011102994E+03 energy without entropy= -0.115954761329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1480933E-02 (-0.1791359E-02)
number of electron 56.9999943 magnetization
augmentation part 3.0799100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
1.0370
free energy = -0.116012583927E+03 energy without entropy= -0.115956241923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8751138E-04 (-0.4615997E-04)
number of electron 56.9999943 magnetization
augmentation part 3.0797623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
0.9671 2.2473
free energy = -0.116012496416E+03 energy without entropy= -0.115956154540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9571373E-05 (-0.2375270E-04)
number of electron 56.9999943 magnetization
augmentation part 3.0794808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
2.3366 1.0071 1.0071
free energy = -0.116012486844E+03 energy without entropy= -0.115956145098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2359524E-05 (-0.5125612E-05)
number of electron 56.9999943 magnetization
augmentation part 3.0794808 magnetization
free energy = -0.116012489204E+03 energy without entropy= -0.115956147358E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6096 2 -79.7750 3 -79.7374 4 -80.2497 5 -79.7419
6 -58.8720 7 -58.8618 8 -58.9512 9 -58.9729 10 -41.1058
11 -41.1462 12 -41.1231 13 -41.1551 14 -41.0855 15 -41.1195
16 -41.2161 17 -41.1492 18 -41.2349 19 -41.3051 20 -41.1459
21 -41.2031 22 -39.1594
E-fermi : -2.8159 XC(G=0): -2.5377 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4518 2.00000
3 -24.2903 2.00000
4 -24.1790 2.00000
5 -16.7694 2.00000
6 -16.1014 2.00000
7 -15.9905 2.00000
8 -15.9276 2.00000
9 -12.6242 2.00000
10 -11.4499 2.00000
11 -11.2697 2.00000
12 -11.1780 2.00000
13 -10.3485 2.00000
14 -10.2453 2.00000
15 -10.1256 2.00000
16 -10.1134 2.00000
17 -10.0159 2.00000
18 -9.7686 2.00000
19 -9.7375 2.00000
20 -9.6112 2.00000
21 -7.5835 2.00000
22 -7.1813 2.00000
23 -6.9094 2.00000
24 -6.5826 2.00000
25 -6.3859 2.00000
26 -6.1096 2.00000
27 -6.0145 2.00000
28 -5.7057 2.00000
29 -2.8103 0.95284
30 -0.2436 -0.00000
31 0.7159 -0.00000
32 0.8412 -0.00000
33 0.9589 -0.00000
34 1.0828 -0.00000
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band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2115 2.00000
2 -24.4522 2.00000
3 -24.2907 2.00000
4 -24.1795 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4523 2.00000
3 -24.2906 2.00000
4 -24.1794 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2903 2.00000
4 -24.1791 2.00000
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25 -6.3877 2.00000
26 -6.1082 2.00000
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39 2.2542 -0.00000
40 2.3064 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.003 0.001 -0.012 -0.005 0.001
27.364 38.193 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.006 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.107 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.012 -0.017 8.108 0.001 0.001 15.136 0.002 0.002
-0.005 -0.007 0.001 8.107 0.001 0.002 15.135 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.898 -6.858 -0.045 -0.012 -0.078 0.011 0.001 0.027
-6.858 3.828 0.079 0.028 0.045 -0.018 -0.005 -0.014
-0.045 0.079 5.934 0.109 0.264 -1.955 -0.051 -0.118
-0.012 0.028 0.109 5.797 0.414 -0.052 -1.891 -0.172
-0.078 0.045 0.264 0.414 5.897 -0.118 -0.171 -1.924
0.011 -0.018 -1.955 -0.052 -0.118 0.668 0.021 0.047
0.001 -0.005 -0.051 -1.891 -0.171 0.021 0.642 0.067
0.027 -0.014 -0.118 -0.172 -1.924 0.047 0.067 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.73079 502.23841 492.02602 -235.22568 142.23128 9.16318
Hartree 1468.58587 1273.24755 1262.78030 -160.84839 93.68729 -4.57884
E(xc) -233.51187 -233.66829 -233.73317 -0.11337 0.24368 0.12928
Local -2866.92997 -2400.45114 -2381.10085 387.19861 -228.24898 -1.69027
n-local -116.21336 -119.07838 -118.98931 -2.25600 1.33547 0.52149
augment 21.75015 22.55380 22.63326 0.70526 -0.62674 -0.24608
Kinetic 927.64491 939.10304 940.64105 10.42933 -8.80826 -3.39323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6959643 -3.8074838 -3.4951716 -0.1102383 -0.1862485 -0.0944747
in kB -5.9215903 -6.1002643 -5.5998846 -0.1766213 -0.2984032 -0.1513652
external PRESSURE = -5.8739131 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.450E+01 0.238E+02 -.364E+00 -.484E+01 -.212E+02 0.143E+01 0.327E+00 -.259E+01 -.106E+01 0.290E-02 -.272E-02 0.971E-03
-.164E+03 -.168E+03 0.843E-01 0.190E+03 0.175E+03 0.193E+02 -.263E+02 -.723E+01 -.194E+02 0.810E-02 0.400E-02 0.365E-02
-.242E+02 0.163E+03 -.200E+03 0.219E+02 -.196E+03 0.210E+03 0.221E+01 0.327E+02 -.960E+01 -.399E-02 -.539E-02 0.247E-02
0.332E+02 0.179E+03 0.128E+03 -.564E+02 -.192E+03 -.140E+03 0.232E+02 0.128E+02 0.125E+02 -.226E-03 0.991E-02 -.982E-02
0.182E+03 0.109E+03 0.117E+03 -.186E+03 -.130E+03 -.144E+03 0.437E+01 0.208E+02 0.269E+02 -.115E-01 0.385E-02 0.243E-05
0.227E+02 -.164E+03 0.149E+03 -.249E+02 0.169E+03 -.154E+03 0.219E+01 -.439E+01 0.495E+01 0.472E-02 -.249E-02 -.460E-02
-.711E+02 -.104E+03 -.180E+03 0.734E+02 0.109E+03 0.184E+03 -.230E+01 -.489E+01 -.435E+01 0.166E-02 -.321E-02 0.737E-03
-.181E+03 0.109E+03 0.535E+02 0.188E+03 -.112E+03 -.544E+02 -.707E+01 0.270E+01 0.855E+00 -.137E-02 0.279E-02 0.223E-02
0.195E+03 -.545E+02 -.708E+02 -.201E+03 0.570E+02 0.740E+02 0.566E+01 -.246E+01 -.314E+01 0.136E-02 -.636E-02 0.174E-02
-.194E+02 -.750E+02 0.631E+01 0.213E+02 0.802E+02 -.537E+01 -.187E+01 -.528E+01 -.979E+00 0.897E-03 0.431E-03 -.369E-03
0.645E+02 -.335E+02 0.262E+02 -.701E+02 0.336E+02 -.263E+02 0.561E+01 -.135E+00 0.918E-01 -.104E-03 -.176E-03 -.617E-03
-.193E+02 -.548E+01 0.759E+02 0.211E+02 0.382E+01 -.810E+02 -.177E+01 0.167E+01 0.505E+01 0.454E-03 -.130E-03 -.307E-03
0.310E+02 -.638E+02 -.334E+02 -.347E+02 0.681E+02 0.336E+02 0.358E+01 -.432E+01 -.104E+00 0.657E-03 -.793E-03 0.124E-03
-.699E+02 -.360E+02 -.132E+02 0.750E+02 0.381E+02 0.116E+02 -.503E+01 -.206E+01 0.156E+01 -.315E-03 -.782E-03 0.271E-03
-.128E+02 0.136E+02 -.746E+02 0.132E+02 -.158E+02 0.798E+02 -.384E+00 0.216E+01 -.525E+01 0.269E-03 -.153E-03 -.587E-03
-.586E+02 -.221E+02 0.452E+02 0.617E+02 0.258E+02 -.482E+02 -.305E+01 -.365E+01 0.303E+01 0.122E-03 0.102E-02 -.378E-03
-.207E+02 0.675E+02 0.372E+02 0.206E+02 -.724E+02 -.399E+02 0.140E+00 0.502E+01 0.272E+01 -.332E-03 -.902E-03 -.423E-03
-.530E+02 0.295E+02 -.478E+02 0.554E+02 -.302E+02 0.529E+02 -.239E+01 0.710E+00 -.510E+01 0.128E-03 0.198E-03 0.967E-03
0.184E+02 -.542E+02 -.511E+02 -.168E+02 0.582E+02 0.547E+02 -.159E+01 -.395E+01 -.357E+01 0.133E-03 -.112E-02 -.239E-04
0.539E+02 0.398E+02 -.412E+02 -.567E+02 -.438E+02 0.441E+02 0.284E+01 0.393E+01 -.292E+01 0.618E-03 0.643E-04 -.498E-03
0.609E+02 -.326E+02 0.352E+02 -.645E+02 0.350E+02 -.389E+02 0.354E+01 -.236E+01 0.373E+01 0.183E-03 -.901E-03 0.437E-04
0.257E+02 0.393E+02 0.339E+02 -.258E+02 -.393E+02 -.339E+02 0.746E-01 -.129E-01 0.227E-02 0.264E-03 0.266E-04 0.137E-03
-----------------------------------------------------------------------------------------------
-.202E+01 -.391E+02 -.590E+01 0.284E-13 0.213E-13 0.199E-12 0.203E+01 0.391E+02 0.590E+01 0.464E-02 -.284E-02 -.428E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21268 6.33656 4.92237 -0.011351 -0.035157 0.002054
5.84033 7.78622 4.47483 0.005801 0.025006 -0.007282
5.65100 6.15233 6.49102 -0.036868 -0.060674 -0.039421
5.78849 5.05477 4.04497 0.033923 -0.004779 -0.042242
3.61450 6.21991 4.61036 0.060262 -0.038326 -0.013970
5.34446 8.63485 3.43894 -0.045853 0.039223 -0.024047
6.07952 7.20041 7.36476 -0.012424 0.003813 0.037133
7.15149 4.62402 3.92332 -0.040982 0.023895 0.011249
2.53437 6.82525 5.30859 0.038526 0.092291 0.105916
5.71113 9.65363 3.63113 0.018699 -0.020981 -0.037429
4.24289 8.65381 3.43039 -0.003727 -0.000765 -0.027727
5.69694 8.29955 2.45038 0.029488 0.012606 -0.004184
5.36733 8.03976 7.37833 -0.045020 0.008303 0.009299
7.06027 7.59372 7.05991 0.051815 -0.015794 -0.011715
6.15359 6.78148 8.37803 0.002194 -0.021629 -0.007059
7.74098 5.34333 3.33406 -0.024131 0.009846 0.004514
7.12619 3.65687 3.40013 0.027536 0.029923 0.007230
7.60946 4.49336 4.91434 -0.009951 0.001240 0.036862
2.86985 7.60694 6.01118 -0.011926 0.005127 0.013300
1.98289 6.06152 5.87625 -0.010451 -0.042683 0.024413
1.85122 7.28557 4.58018 -0.014988 0.001910 -0.042625
4.75413 3.99379 3.09240 -0.000569 -0.012395 0.005731
-----------------------------------------------------------------------------------
total drift: 0.013662 -0.002636 -0.005136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0124892039 eV
energy without entropy= -115.9561473579 energy(sigma->0) = -115.99370859
d Force = 0.1966301E-02[ 0.126E-02, 0.267E-02] d Energy = 0.1978452E-02-0.122E-04
d Force =-0.1529423E+00[-0.135E+00,-0.171E+00] d Ewald =-0.1529462E+00 0.392E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001978 1 .order -0.001966 -0.002669 -0.001263
(g-gl).g = 0.477E-02 g.g = 0.484E-02 gl.gl = 0.664E-02
g(Force) = 0.484E-02 g(Stress)= 0.000E+00 ortho = 0.164E-03
gamma = 0.71760
trial = 0.53826
opt step = 1.02179 (harmonic = 1.02179) maximal distance =0.01101181
next E = -116.013044 (d E = -0.00253)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6193470E-03 (-0.7046816E-01)
number of electron 56.9999953 magnetization
augmentation part 3.0784078 magnetization
free energy = -0.116011867497E+03 energy without entropy= -0.115955526221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1233174E-02 (-0.1479406E-02)
number of electron 56.9999953 magnetization
augmentation part 3.0792737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0289
1.0289
free energy = -0.116013100671E+03 energy without entropy= -0.115956759103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.6872783E-04 (-0.3708430E-04)
number of electron 56.9999953 magnetization
augmentation part 3.0791286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
0.9678 2.2451
free energy = -0.116013031943E+03 energy without entropy= -0.115956690494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8980864E-05 (-0.1935394E-04)
number of electron 56.9999953 magnetization
augmentation part 3.0788739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
2.3321 1.0060 1.0060
free energy = -0.116013022963E+03 energy without entropy= -0.115956681630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2339988E-05 (-0.4171317E-05)
number of electron 56.9999953 magnetization
augmentation part 3.0788739 magnetization
free energy = -0.116013025303E+03 energy without entropy= -0.115956683879E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6183 2 -79.7781 3 -79.7346 4 -80.2643 5 -79.7461
6 -58.8774 7 -58.8594 8 -58.9561 9 -58.9686 10 -41.1037
11 -41.1445 12 -41.1303 13 -41.1692 14 -41.1036 15 -41.1184
16 -41.2027 17 -41.1355 18 -41.2255 19 -41.2820 20 -41.1526
21 -41.1935 22 -39.1591
E-fermi : -2.8061 XC(G=0): -2.5331 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.4652 2.00000
3 -24.2995 2.00000
4 -24.1717 2.00000
5 -16.7660 2.00000
6 -16.1000 2.00000
7 -15.9937 2.00000
8 -15.9196 2.00000
9 -12.6261 2.00000
10 -11.4492 2.00000
11 -11.2738 2.00000
12 -11.1761 2.00000
13 -10.3545 2.00000
14 -10.2495 2.00000
15 -10.1213 2.00000
16 -10.1178 2.00000
17 -10.0211 2.00000
18 -9.7733 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.012 -0.005 0.001
27.365 38.195 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.006 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.108 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.012 -0.017 8.108 0.001 0.001 15.136 0.002 0.002
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0.001 0.002 0.001 0.001 8.108 0.002 0.002 15.135
total augmentation occupancy for first ion, spin component: 1
12.864 -6.838 -0.046 -0.018 -0.070 0.012 0.003 0.024
-6.838 3.817 0.080 0.032 0.040 -0.019 -0.006 -0.012
-0.046 0.080 5.924 0.112 0.264 -1.951 -0.053 -0.118
-0.018 0.032 0.112 5.784 0.404 -0.053 -1.886 -0.168
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0.003 -0.006 -0.053 -1.886 -0.168 0.022 0.640 0.066
0.024 -0.012 -0.118 -0.168 -1.918 0.047 0.066 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 783.59408 498.24009 495.26724 -234.45906 141.65310 7.95304
Hartree 1468.79044 1270.41930 1265.40581 -160.18568 93.16336 -5.06659
E(xc) -233.49608 -233.65980 -233.71909 -0.11287 0.24502 0.12860
Local -2867.85782 -2393.81661 -2386.93514 385.75437 -227.16080 -0.11076
n-local -116.23138 -119.06508 -118.94908 -2.21621 1.32496 0.52589
augment 21.74581 22.55803 22.61972 0.69778 -0.62524 -0.24687
Kinetic 927.55324 939.20352 940.45535 10.34032 -8.79915 -3.38961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6541892 -3.8730199 -3.6076612 -0.1813533 -0.1987413 -0.2063145
in kB -5.8546590 -6.2052647 -5.7801130 -0.2905601 -0.3184188 -0.3305524
external PRESSURE = -5.9466789 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.467E+01 0.236E+02 -.323E+00 -.498E+01 -.211E+02 0.142E+01 0.272E+00 -.260E+01 -.106E+01 0.255E-02 -.219E-02 0.716E-03
-.164E+03 -.169E+03 -.791E+00 0.190E+03 0.176E+03 0.203E+02 -.262E+02 -.741E+01 -.195E+02 0.675E-02 0.368E-02 0.297E-02
-.236E+02 0.163E+03 -.200E+03 0.212E+02 -.196E+03 0.210E+03 0.232E+01 0.327E+02 -.964E+01 -.356E-02 -.412E-02 0.239E-02
0.334E+02 0.179E+03 0.129E+03 -.566E+02 -.191E+03 -.142E+03 0.232E+02 0.126E+02 0.127E+02 -.141E-02 0.922E-02 -.917E-02
0.181E+03 0.109E+03 0.118E+03 -.185E+03 -.129E+03 -.145E+03 0.432E+01 0.207E+02 0.270E+02 -.937E-02 0.371E-02 -.403E-03
0.226E+02 -.164E+03 0.149E+03 -.249E+02 0.168E+03 -.154E+03 0.220E+01 -.436E+01 0.498E+01 0.406E-02 -.208E-02 -.453E-02
-.712E+02 -.104E+03 -.180E+03 0.735E+02 0.109E+03 0.184E+03 -.233E+01 -.492E+01 -.433E+01 0.129E-02 -.256E-02 0.988E-03
-.181E+03 0.110E+03 0.533E+02 0.188E+03 -.112E+03 -.541E+02 -.706E+01 0.270E+01 0.819E+00 -.204E-02 0.254E-02 0.174E-02
0.196E+03 -.546E+02 -.715E+02 -.201E+03 0.571E+02 0.748E+02 0.567E+01 -.240E+01 -.316E+01 0.210E-02 -.550E-02 0.128E-02
-.194E+02 -.749E+02 0.651E+01 0.213E+02 0.801E+02 -.559E+01 -.187E+01 -.528E+01 -.962E+00 0.723E-03 0.367E-03 -.419E-03
0.644E+02 -.334E+02 0.263E+02 -.700E+02 0.335E+02 -.264E+02 0.560E+01 -.131E+00 0.993E-01 0.402E-05 -.131E-03 -.647E-03
-.196E+02 -.533E+01 0.758E+02 0.214E+02 0.364E+01 -.809E+02 -.180E+01 0.169E+01 0.504E+01 0.340E-03 -.850E-04 -.382E-03
0.311E+02 -.638E+02 -.336E+02 -.347E+02 0.681E+02 0.337E+02 0.359E+01 -.433E+01 -.121E+00 0.636E-03 -.688E-03 0.192E-03
-.700E+02 -.359E+02 -.132E+02 0.752E+02 0.380E+02 0.116E+02 -.506E+01 -.206E+01 0.158E+01 -.448E-03 -.643E-03 0.336E-03
-.128E+02 0.137E+02 -.745E+02 0.132E+02 -.159E+02 0.797E+02 -.388E+00 0.217E+01 -.524E+01 0.179E-03 -.157E-04 -.462E-03
-.588E+02 -.220E+02 0.450E+02 0.618E+02 0.256E+02 -.480E+02 -.306E+01 -.362E+01 0.301E+01 -.502E-04 0.100E-02 -.448E-03
-.208E+02 0.674E+02 0.371E+02 0.207E+02 -.724E+02 -.398E+02 0.124E+00 0.500E+01 0.270E+01 -.491E-03 -.878E-03 -.471E-03
-.529E+02 0.296E+02 -.479E+02 0.552E+02 -.303E+02 0.530E+02 -.236E+01 0.709E+00 -.510E+01 -.422E-04 0.188E-03 0.903E-03
0.184E+02 -.542E+02 -.511E+02 -.168E+02 0.581E+02 0.547E+02 -.158E+01 -.393E+01 -.355E+01 0.298E-03 -.995E-03 -.732E-04
0.538E+02 0.401E+02 -.413E+02 -.567E+02 -.441E+02 0.443E+02 0.284E+01 0.396E+01 -.293E+01 0.745E-03 0.125E-03 -.485E-03
0.611E+02 -.326E+02 0.349E+02 -.646E+02 0.350E+02 -.387E+02 0.355E+01 -.236E+01 0.371E+01 0.390E-03 -.782E-03 0.370E-05
0.258E+02 0.395E+02 0.339E+02 -.259E+02 -.396E+02 -.339E+02 0.761E-01 -.114E-01 0.413E-02 0.230E-03 0.188E-04 0.538E-04
-----------------------------------------------------------------------------------------------
-.203E+01 -.388E+02 -.603E+01 -.213E-13 -.782E-13 -.213E-13 0.205E+01 0.388E+02 0.603E+01 0.288E-02 0.185E-03 -.592E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21157 6.33897 4.92074 -0.029704 -0.038952 0.031662
5.84097 7.78926 4.47643 -0.023895 0.037558 -0.035756
5.64789 6.15140 6.49059 -0.041404 -0.042070 -0.060377
5.78793 5.05930 4.04025 -0.003941 0.011160 -0.039077
3.61208 6.22281 4.60881 0.163913 -0.061719 -0.047998
5.34555 8.63407 3.43506 -0.041404 0.050326 0.008765
6.07922 7.19929 7.36504 -0.038454 -0.075850 0.048609
7.14910 4.62713 3.92406 0.044172 -0.008861 -0.007687
2.53487 6.82346 5.31075 0.023585 0.192907 0.137158
5.71196 9.65423 3.62440 0.006851 -0.041032 -0.037434
4.24305 8.65220 3.42477 0.029698 -0.003777 -0.030457
5.70216 8.29576 2.44918 0.021088 0.007729 -0.007639
5.36752 8.03721 7.38150 -0.064352 0.042353 0.004033
7.05900 7.58933 7.05926 0.093418 0.012584 -0.025463
6.15417 6.77816 8.37752 0.003067 -0.019205 -0.010872
7.74395 5.34522 3.33578 -0.053183 -0.016547 0.028380
7.12625 3.65797 3.40120 0.021609 0.071188 0.027815
7.60392 4.49627 4.91752 -0.019418 0.004883 0.011817
2.87087 7.60650 6.01477 -0.031755 -0.037667 -0.019108
1.98766 6.05803 5.87732 -0.040468 -0.068532 0.055412
1.84845 7.28455 4.58537 -0.015473 -0.000322 -0.034506
4.75558 3.99651 3.09554 -0.003948 -0.016155 0.002723
-----------------------------------------------------------------------------------
total drift: 0.016916 -0.004294 -0.003846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0130253026 eV
energy without entropy= -115.9566838790 energy(sigma->0) = -115.99424483
d Force = 0.5476028E-03[-0.396E-04, 0.113E-02] d Energy = 0.5360986E-03 0.115E-04
d Force =-0.1061997E+00[-0.914E-01,-0.121E+00] d Ewald =-0.1062023E+00 0.260E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7060860E-03 (-0.3838414E-01)
number of electron 56.9999962 magnetization
augmentation part 3.0777713 magnetization
free energy = -0.116013729049E+03 energy without entropy= -0.115957388112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6652357E-03 (-0.7890738E-03)
number of electron 56.9999962 magnetization
augmentation part 3.0780529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
1.0218
free energy = -0.116014394284E+03 energy without entropy= -0.115958053251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2556585E-04 (-0.1735205E-04)
number of electron 56.9999962 magnetization
augmentation part 3.0780503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
0.9661 2.3623
free energy = -0.116014368718E+03 energy without entropy= -0.115958027776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1964401E-05 (-0.1112387E-04)
number of electron 56.9999962 magnetization
augmentation part 3.0778879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4280
2.3451 0.9695 0.9695
free energy = -0.116014370683E+03 energy without entropy= -0.115958029836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1009812E-05 (-0.2124368E-05)
number of electron 56.9999962 magnetization
augmentation part 3.0778879 magnetization
free energy = -0.116014371693E+03 energy without entropy= -0.115958030801E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6170 2 -79.7725 3 -79.7350 4 -80.2684 5 -79.7466
6 -58.8757 7 -58.8637 8 -58.9557 9 -58.9726 10 -41.1059
11 -41.1467 12 -41.1275 13 -41.1733 14 -41.1044 15 -41.1269
16 -41.1986 17 -41.1323 18 -41.2196 19 -41.2982 20 -41.1500
21 -41.1892 22 -39.1568
E-fermi : -2.7968 XC(G=0): -2.5406 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4669 2.00000
3 -24.2938 2.00000
4 -24.1633 2.00000
5 -16.7640 2.00000
6 -16.0986 2.00000
7 -15.9951 2.00000
8 -15.9189 2.00000
9 -12.6234 2.00000
10 -11.4441 2.00000
11 -11.2732 2.00000
12 -11.1721 2.00000
13 -10.3576 2.00000
14 -10.2488 2.00000
15 -10.1180 2.00000
16 -10.1163 2.00000
17 -10.0195 2.00000
18 -9.7736 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4673 2.00000
3 -24.2942 2.00000
4 -24.1637 2.00000
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6 -16.0987 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4674 2.00000
3 -24.2942 2.00000
4 -24.1637 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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40 2.3009 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.012 -0.005 0.001
27.365 38.195 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.006 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.108 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.012 -0.017 8.108 0.001 0.001 15.136 0.002 0.002
-0.005 -0.007 0.001 8.108 0.001 0.002 15.135 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.858 -6.835 -0.057 -0.015 -0.082 0.016 0.002 0.028
-6.835 3.815 0.086 0.030 0.047 -0.021 -0.006 -0.014
-0.057 0.086 5.910 0.115 0.263 -1.946 -0.054 -0.117
-0.015 0.030 0.115 5.787 0.406 -0.054 -1.887 -0.169
-0.082 0.047 0.263 0.406 5.886 -0.117 -0.168 -1.920
0.016 -0.021 -1.946 -0.054 -0.117 0.664 0.022 0.047
0.002 -0.006 -0.054 -1.887 -0.168 0.022 0.641 0.066
0.028 -0.014 -0.117 -0.169 -1.920 0.047 0.066 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 783.45223 495.51730 497.97214 -233.96945 141.27010 7.64623
Hartree 1468.42515 1268.69700 1267.37510 -159.90614 92.75580 -5.43094
E(xc) -233.48320 -233.64707 -233.70394 -0.11156 0.24531 0.12862
Local -2867.34966 -2389.50897 -2391.53131 385.02475 -226.33164 0.60166
n-local -116.17201 -119.05990 -118.88516 -2.20170 1.32648 0.53560
augment 21.74079 22.55802 22.60415 0.69354 -0.62646 -0.24984
Kinetic 927.48751 939.24222 940.24557 10.28531 -8.82078 -3.41438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6516500 -3.9538583 -3.6759187 -0.1852538 -0.1812003 -0.1830418
in kB -5.8505908 -6.3347821 -5.8894736 -0.2968095 -0.2903150 -0.2932654
external PRESSURE = -6.0249488 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.449E+01 0.234E+02 -.328E+00 -.483E+01 -.208E+02 0.143E+01 0.338E+00 -.255E+01 -.108E+01 0.423E-03 -.369E-02 0.181E-02
-.163E+03 -.169E+03 -.147E+01 0.190E+03 0.177E+03 0.210E+02 -.262E+02 -.750E+01 -.196E+02 0.244E-02 0.416E-02 0.147E-02
-.233E+02 0.163E+03 -.200E+03 0.209E+02 -.196E+03 0.210E+03 0.238E+01 0.326E+02 -.966E+01 -.701E-02 -.650E-02 -.942E-03
0.334E+02 0.178E+03 0.130E+03 -.566E+02 -.191E+03 -.143E+03 0.232E+02 0.125E+02 0.129E+02 -.123E-02 0.729E-02 -.696E-02
0.181E+03 0.108E+03 0.118E+03 -.186E+03 -.129E+03 -.145E+03 0.444E+01 0.207E+02 0.271E+02 0.366E-02 -.504E-03 -.684E-03
0.227E+02 -.164E+03 0.149E+03 -.249E+02 0.168E+03 -.154E+03 0.221E+01 -.434E+01 0.498E+01 0.178E-02 -.846E-03 -.368E-02
-.712E+02 -.103E+03 -.180E+03 0.735E+02 0.108E+03 0.184E+03 -.233E+01 -.492E+01 -.434E+01 -.336E-03 -.360E-02 0.265E-02
-.181E+03 0.110E+03 0.530E+02 0.189E+03 -.113E+03 -.538E+02 -.705E+01 0.270E+01 0.800E+00 -.315E-02 0.301E-02 0.163E-02
0.195E+03 -.545E+02 -.719E+02 -.201E+03 0.570E+02 0.752E+02 0.564E+01 -.242E+01 -.321E+01 0.125E-02 -.903E-03 0.443E-02
-.194E+02 -.749E+02 0.667E+01 0.213E+02 0.801E+02 -.575E+01 -.187E+01 -.528E+01 -.949E+00 0.296E-03 0.150E-04 -.358E-03
0.644E+02 -.333E+02 0.264E+02 -.700E+02 0.334E+02 -.266E+02 0.560E+01 -.125E+00 0.107E+00 -.467E-04 -.936E-04 -.354E-03
-.198E+02 -.521E+01 0.758E+02 0.216E+02 0.352E+01 -.808E+02 -.182E+01 0.170E+01 0.502E+01 0.688E-04 0.565E-04 -.257E-03
0.310E+02 -.637E+02 -.336E+02 -.347E+02 0.681E+02 0.338E+02 0.359E+01 -.433E+01 -.129E+00 -.426E-03 -.201E-03 0.468E-03
-.701E+02 -.358E+02 -.131E+02 0.752E+02 0.378E+02 0.115E+02 -.505E+01 -.205E+01 0.158E+01 0.414E-03 -.431E-03 0.457E-03
-.129E+02 0.138E+02 -.745E+02 0.133E+02 -.160E+02 0.797E+02 -.395E+00 0.218E+01 -.525E+01 0.587E-05 -.329E-03 0.116E-03
-.589E+02 -.219E+02 0.449E+02 0.619E+02 0.255E+02 -.478E+02 -.307E+01 -.361E+01 0.300E+01 -.264E-03 0.484E-03 -.570E-04
-.209E+02 0.675E+02 0.370E+02 0.208E+02 -.724E+02 -.397E+02 0.115E+00 0.500E+01 0.269E+01 -.413E-03 -.648E-04 -.119E-03
-.527E+02 0.296E+02 -.480E+02 0.550E+02 -.303E+02 0.531E+02 -.234E+01 0.708E+00 -.510E+01 -.221E-03 0.351E-03 0.524E-03
0.183E+02 -.542E+02 -.512E+02 -.168E+02 0.581E+02 0.548E+02 -.159E+01 -.394E+01 -.356E+01 0.132E-03 -.294E-03 0.674E-03
0.537E+02 0.403E+02 -.412E+02 -.566E+02 -.443E+02 0.442E+02 0.282E+01 0.397E+01 -.291E+01 0.100E-03 -.164E-05 0.592E-03
0.611E+02 -.325E+02 0.348E+02 -.647E+02 0.349E+02 -.385E+02 0.355E+01 -.235E+01 0.370E+01 -.288E-03 0.954E-04 0.890E-04
0.258E+02 0.397E+02 0.339E+02 -.259E+02 -.397E+02 -.339E+02 0.772E-01 -.104E-01 0.543E-02 0.226E-03 0.338E-03 0.222E-03
-----------------------------------------------------------------------------------------------
-.224E+01 -.386E+02 -.606E+01 0.107E-12 0.711E-14 0.639E-13 0.226E+01 0.386E+02 0.605E+01 -.259E-02 -.165E-02 0.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.21050 6.34031 4.91989 0.000539 -0.012882 0.024922
5.84120 7.79176 4.47723 -0.048104 0.026843 -0.040430
5.64529 6.15034 6.48972 -0.030026 -0.019745 -0.035987
5.78749 5.06261 4.03654 -0.018817 0.015376 -0.035281
3.61190 6.22428 4.60727 0.126730 -0.039441 -0.033492
5.34593 8.63400 3.43239 -0.015604 0.029559 0.011123
6.07865 7.19778 7.36570 -0.034994 -0.088958 0.009597
7.14783 4.62926 3.92450 0.078643 -0.019823 -0.000066
2.53545 6.82402 5.31357 -0.003911 0.133607 0.078437
5.71261 9.65426 3.61929 0.002497 -0.033010 -0.032158
4.24344 8.65102 3.42050 0.032699 -0.002872 -0.032034
5.70604 8.29316 2.44826 0.008462 0.009826 -0.000914
5.36704 8.03581 7.38378 -0.058189 0.041060 0.001235
7.05899 7.58635 7.05856 0.078028 0.014276 -0.020714
6.15460 6.77563 8.37706 0.002160 -0.028667 0.002561
7.74554 5.34641 3.33727 -0.059032 -0.022066 0.035097
7.12650 3.65942 3.40222 0.018088 0.077318 0.030738
7.59982 4.49839 4.91988 -0.022927 0.007059 -0.004167
2.87129 7.60582 6.01713 -0.018712 -0.018140 -0.000475
1.99066 6.05492 5.87861 -0.032941 -0.046068 0.053928
1.84635 7.28382 4.58871 0.000955 -0.004802 -0.013213
4.75657 3.99828 3.09778 -0.005542 -0.018447 0.001290
-----------------------------------------------------------------------------------
total drift: 0.019384 -0.004902 -0.004630
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0143716926 eV
energy without entropy= -115.9580308007 energy(sigma->0) = -115.99559140
d Force = 0.1329214E-02[ 0.111E-02, 0.155E-02] d Energy = 0.1346390E-02-0.172E-04
d Force = 0.1597231E+00[ 0.169E+00, 0.151E+00] d Ewald = 0.1597265E+00-0.343E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001346 1 .order -0.001329 -0.001548 -0.001111
(g-gl).g = 0.848E-02 g.g = 0.807E-02 gl.gl = 0.484E-02
g(Force) = 0.807E-02 g(Stress)= 0.000E+00 ortho =-0.818E-04
gamma = 1.75142
trial = 0.19536
opt step = 0.69181 (harmonic = 0.69181) maximal distance =0.01376178
next E = -116.015766 (d E = -0.00274)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2532699E-02 (-0.2479463E+00)
number of electron 56.9999990 magnetization
augmentation part 3.0745714 magnetization
free energy = -0.116011837984E+03 energy without entropy= -0.115955498164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4289015E-02 (-0.5132653E-02)
number of electron 56.9999990 magnetization
augmentation part 3.0756154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
1.0049
free energy = -0.116016126999E+03 energy without entropy= -0.115959786826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1913865E-03 (-0.1138123E-03)
number of electron 56.9999990 magnetization
augmentation part 3.0754519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6642
0.9632 2.3653
free energy = -0.116015935613E+03 energy without entropy= -0.115959595727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2295956E-04 (-0.7969918E-04)
number of electron 56.9999990 magnetization
augmentation part 3.0749195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
2.3362 0.9607 0.9607
free energy = -0.116015912653E+03 energy without entropy= -0.115959573088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1735193E-05 (-0.1589695E-04)
number of electron 56.9999990 magnetization
augmentation part 3.0751673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
2.4567 1.1263 1.1263 0.8162
free energy = -0.116015910918E+03 energy without entropy= -0.115959571211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2127130E-05 (-0.3227895E-05)
number of electron 56.9999990 magnetization
augmentation part 3.0751673 magnetization
free energy = -0.116015913045E+03 energy without entropy= -0.115959573316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6136 2 -79.7554 3 -79.7360 4 -80.2821 5 -79.7489
6 -58.8727 7 -58.8708 8 -58.9549 9 -58.9806 10 -41.1099
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.006 -0.003 0.001 -0.012 -0.005 0.001
27.365 38.194 -0.009 -0.004 0.001 -0.017 -0.007 0.002
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total augmentation occupancy for first ion, spin component: 1
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0.042 -0.023 -0.114 -0.170 -1.927 0.046 0.067 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 783.02991 488.60504 504.82113 -232.72203 140.27110 6.88861
Hartree 1467.46720 1264.32086 1272.37753 -159.20767 91.71396 -6.35530
E(xc) -233.44811 -233.61240 -233.66322 -0.10845 0.24614 0.12849
Local -2865.95871 -2378.55303 -2403.17675 383.18312 -224.20189 2.39203
n-local -116.02583 -119.04322 -118.71660 -2.17370 1.32742 0.56021
augment 21.73046 22.56058 22.56725 0.68299 -0.62959 -0.25749
Kinetic 927.31684 939.34664 939.71319 10.15019 -8.87572 -3.48136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6407254 -4.1280037 -3.8299421 -0.1955494 -0.1485738 -0.1248150
in kB -5.8330877 -6.6137940 -6.1362464 -0.3133048 -0.2380416 -0.1999758
external PRESSURE = -6.1943760 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.401E+01 0.227E+02 -.344E+00 -.444E+01 -.202E+02 0.147E+01 0.510E+00 -.245E+01 -.112E+01 -.881E-03 0.565E-03 0.435E-02
-.163E+03 -.170E+03 -.317E+01 0.189E+03 0.178E+03 0.229E+02 -.262E+02 -.773E+01 -.198E+02 0.410E-02 0.596E-02 0.604E-02
-.225E+02 0.163E+03 -.200E+03 0.200E+02 -.196E+03 0.210E+03 0.254E+01 0.326E+02 -.971E+01 -.962E-02 -.433E-02 0.991E-03
0.333E+02 0.177E+03 0.132E+03 -.566E+02 -.189E+03 -.145E+03 0.232E+02 0.121E+02 0.132E+02 0.272E-02 0.129E-01 -.836E-02
0.183E+03 0.107E+03 0.119E+03 -.187E+03 -.128E+03 -.146E+03 0.476E+01 0.205E+02 0.273E+02 0.618E-03 0.290E-02 0.833E-03
0.227E+02 -.163E+03 0.149E+03 -.249E+02 0.167E+03 -.154E+03 0.225E+01 -.431E+01 0.499E+01 0.312E-02 -.321E-02 -.280E-02
-.713E+02 -.103E+03 -.179E+03 0.736E+02 0.107E+03 0.184E+03 -.234E+01 -.492E+01 -.437E+01 0.322E-03 -.260E-02 0.532E-02
-.182E+03 0.110E+03 0.523E+02 0.189E+03 -.113E+03 -.530E+02 -.704E+01 0.271E+01 0.752E+00 0.353E-02 0.299E-02 0.277E-02
0.195E+03 -.543E+02 -.727E+02 -.200E+03 0.568E+02 0.760E+02 0.557E+01 -.247E+01 -.333E+01 0.707E-03 -.854E-03 0.776E-02
-.194E+02 -.749E+02 0.707E+01 0.213E+02 0.802E+02 -.617E+01 -.188E+01 -.529E+01 -.918E+00 0.459E-03 -.904E-04 -.440E-03
0.644E+02 -.330E+02 0.267E+02 -.700E+02 0.332E+02 -.269E+02 0.560E+01 -.109E+00 0.126E+00 -.377E-03 -.308E-03 -.429E-03
-.203E+02 -.492E+01 0.755E+02 0.221E+02 0.321E+01 -.805E+02 -.186E+01 0.173E+01 0.498E+01 0.207E-03 -.911E-04 -.433E-03
0.310E+02 -.636E+02 -.338E+02 -.346E+02 0.680E+02 0.340E+02 0.359E+01 -.433E+01 -.150E+00 -.400E-03 -.650E-03 0.821E-03
-.701E+02 -.355E+02 -.130E+02 0.752E+02 0.375E+02 0.114E+02 -.505E+01 -.202E+01 0.160E+01 0.202E-03 -.822E-03 0.913E-03
-.131E+02 0.141E+02 -.744E+02 0.135E+02 -.163E+02 0.797E+02 -.411E+00 0.220E+01 -.526E+01 0.237E-04 -.851E-04 -.363E-03
-.592E+02 -.217E+02 0.446E+02 0.623E+02 0.252E+02 -.475E+02 -.310E+01 -.358E+01 0.297E+01 0.121E-03 0.461E-03 0.279E-03
-.211E+02 0.675E+02 0.368E+02 0.210E+02 -.724E+02 -.394E+02 0.915E-01 0.499E+01 0.268E+01 0.144E-03 0.149E-03 0.881E-05
-.524E+02 0.297E+02 -.482E+02 0.547E+02 -.304E+02 0.532E+02 -.229E+01 0.705E+00 -.510E+01 0.577E-05 0.708E-03 0.567E-03
0.183E+02 -.542E+02 -.514E+02 -.167E+02 0.582E+02 0.550E+02 -.161E+01 -.397E+01 -.360E+01 -.188E-03 -.625E-03 0.114E-02
0.535E+02 0.407E+02 -.411E+02 -.562E+02 -.447E+02 0.440E+02 0.277E+01 0.401E+01 -.287E+01 0.228E-03 0.346E-03 0.101E-02
0.613E+02 -.323E+02 0.344E+02 -.648E+02 0.346E+02 -.381E+02 0.356E+01 -.231E+01 0.367E+01 -.480E-03 0.735E-04 0.742E-03
0.260E+02 0.401E+02 0.339E+02 -.261E+02 -.401E+02 -.339E+02 0.800E-01 -.782E-02 0.882E-02 -.528E-03 -.227E-03 -.337E-03
-----------------------------------------------------------------------------------------------
-.280E+01 -.381E+02 -.612E+01 0.213E-12 0.355E-13 -.853E-13 0.282E+01 0.381E+02 0.610E+01 0.404E-02 0.132E-01 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20779 6.34371 4.91772 0.078318 0.047603 0.009239
5.84179 7.79813 4.47925 -0.106058 0.002943 -0.051576
5.63871 6.14764 6.48750 -0.008074 0.034330 0.021540
5.78637 5.07103 4.02711 -0.053350 0.032341 -0.032311
3.61147 6.22802 4.60334 0.032502 0.016954 0.003396
5.34690 8.63382 3.42561 0.050008 -0.028522 0.018287
6.07719 7.19395 7.36737 -0.025969 -0.120404 -0.085885
7.14460 4.63465 3.92564 0.164672 -0.042072 0.017503
2.53691 6.82543 5.32073 -0.072336 -0.021655 -0.067275
5.71427 9.65435 3.60629 -0.008661 -0.014661 -0.019585
4.24444 8.64804 3.40967 0.042031 -0.001011 -0.036046
5.71592 8.28654 2.44592 -0.024405 0.016228 0.018717
5.36583 8.03224 7.38957 -0.043469 0.038434 -0.005912
7.05895 7.57876 7.05678 0.040479 0.018637 -0.009224
6.15571 6.76919 8.37589 0.000058 -0.054105 0.037488
7.74960 5.34943 3.34105 -0.075975 -0.037415 0.053216
7.12714 3.66310 3.40480 0.008184 0.094807 0.039003
7.58939 4.50375 4.92589 -0.032803 0.013222 -0.046614
2.87236 7.60412 6.02313 0.015731 0.033179 0.048391
1.99827 6.04700 5.88187 -0.014327 0.011306 0.050433
1.84102 7.28198 4.59722 0.042942 -0.015702 0.040084
4.75909 4.00278 3.10349 -0.009499 -0.024436 -0.002867
-----------------------------------------------------------------------------------
total drift: 0.018772 -0.003128 -0.000913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0159130452 eV
energy without entropy= -115.9595733163 energy(sigma->0) = -115.99713314
d Force = 0.1517122E-02[ 0.212E-03, 0.282E-02] d Energy = 0.1541353E-02-0.242E-04
d Force = 0.4855759E+00[ 0.543E+00, 0.428E+00] d Ewald = 0.4856343E+00-0.584E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8146296E-03 (-0.5269747E-01)
number of electron 57.0000004 magnetization
augmentation part 3.0743881 magnetization
free energy = -0.116016725548E+03 energy without entropy= -0.115960386819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9475730E-03 (-0.1123149E-02)
number of electron 57.0000004 magnetization
augmentation part 3.0746081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0095
1.0095
free energy = -0.116017673121E+03 energy without entropy= -0.115961334402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4475259E-04 (-0.2709968E-04)
number of electron 57.0000004 magnetization
augmentation part 3.0746202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
0.9649 2.2448
free energy = -0.116017628368E+03 energy without entropy= -0.115961289658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4245558E-05 (-0.1605899E-04)
number of electron 57.0000004 magnetization
augmentation part 3.0744658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
2.3360 0.9393 0.9393
free energy = -0.116017624123E+03 energy without entropy= -0.115961285557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1117541E-05 (-0.3400024E-05)
number of electron 57.0000004 magnetization
augmentation part 3.0744658 magnetization
free energy = -0.116017625240E+03 energy without entropy= -0.115961286669E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6107 2 -79.7572 3 -79.7448 4 -80.2748 5 -79.7411
6 -58.8689 7 -58.8791 8 -58.9524 9 -58.9820 10 -41.1105
11 -41.1467 12 -41.1145 13 -41.1665 14 -41.0925 15 -41.1431
16 -41.2052 17 -41.1391 18 -41.2198 19 -41.3407 20 -41.1383
21 -41.1929 22 -39.1447
E-fermi : -2.7590 XC(G=0): -2.5540 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2108 2.00000
2 -24.4602 2.00000
3 -24.2712 2.00000
4 -24.1508 2.00000
5 -16.7574 2.00000
6 -16.0948 2.00000
7 -15.9928 2.00000
8 -15.9216 2.00000
9 -12.6121 2.00000
10 -11.4273 2.00000
11 -11.2645 2.00000
12 -11.1631 2.00000
13 -10.3637 2.00000
14 -10.2488 2.00000
15 -10.1121 2.00000
16 -10.1070 2.00000
17 -10.0140 2.00000
18 -9.7722 2.00000
19 -9.7374 2.00000
20 -9.5995 2.00000
21 -7.6085 2.00000
22 -7.2043 2.00000
23 -6.9103 2.00000
24 -6.6005 2.00000
25 -6.3903 2.00000
26 -6.1220 2.00000
27 -6.0324 2.00000
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29 -2.7534 0.95226
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34 1.0635 -0.00000
35 1.1771 -0.00000
36 1.2347 -0.00000
37 1.7994 -0.00000
38 1.9040 -0.00000
39 2.0800 -0.00000
40 2.1805 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2113 2.00000
2 -24.4606 2.00000
3 -24.2716 2.00000
4 -24.1512 2.00000
5 -16.7571 2.00000
6 -16.0948 2.00000
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21 -7.6113 2.00000
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23 -6.9097 2.00000
24 -6.6010 2.00000
25 -6.3920 2.00000
26 -6.1225 2.00000
27 -6.0326 2.00000
28 -5.7132 2.00000
29 -2.7556 0.97112
30 0.0132 -0.00000
31 0.1645 -0.00000
32 0.7552 -0.00000
33 1.1135 -0.00000
34 1.2813 -0.00000
35 1.3818 -0.00000
36 1.4088 -0.00000
37 1.6014 -0.00000
38 1.6770 -0.00000
39 1.7676 -0.00000
40 2.0939 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2113 2.00000
2 -24.4607 2.00000
3 -24.2716 2.00000
4 -24.1511 2.00000
5 -16.7574 2.00000
6 -16.0954 2.00000
7 -15.9929 2.00000
8 -15.9218 2.00000
9 -12.6125 2.00000
10 -11.4282 2.00000
11 -11.2650 2.00000
12 -11.1634 2.00000
13 -10.3617 2.00000
14 -10.2499 2.00000
15 -10.1138 2.00000
16 -10.1086 2.00000
17 -10.0145 2.00000
18 -9.7729 2.00000
19 -9.7380 2.00000
20 -9.5994 2.00000
21 -7.6071 2.00000
22 -7.2063 2.00000
23 -6.9099 2.00000
24 -6.6016 2.00000
25 -6.3917 2.00000
26 -6.1230 2.00000
27 -6.0327 2.00000
28 -5.7113 2.00000
29 -2.7627 1.03115
30 -0.0942 -0.00000
31 0.3041 -0.00000
32 0.8920 -0.00000
33 0.9412 -0.00000
34 1.1622 -0.00000
35 1.2607 -0.00000
36 1.4506 -0.00000
37 1.5321 -0.00000
38 1.6777 -0.00000
39 1.8250 -0.00000
40 2.2335 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2112 2.00000
2 -24.4607 2.00000
3 -24.2717 2.00000
4 -24.1512 2.00000
5 -16.7574 2.00000
6 -16.0946 2.00000
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8 -15.9218 2.00000
9 -12.6119 2.00000
10 -11.4278 2.00000
11 -11.2650 2.00000
12 -11.1649 2.00000
13 -10.3648 2.00000
14 -10.2495 2.00000
15 -10.1121 2.00000
16 -10.1044 2.00000
17 -10.0146 2.00000
18 -9.7743 2.00000
19 -9.7378 2.00000
20 -9.6010 2.00000
21 -7.6091 2.00000
22 -7.2047 2.00000
23 -6.9110 2.00000
24 -6.6004 2.00000
25 -6.3915 2.00000
26 -6.1218 2.00000
27 -6.0356 2.00000
28 -5.7104 2.00000
29 -2.7543 0.95949
30 -0.0326 -0.00000
31 0.1761 -0.00000
32 0.8440 -0.00000
33 1.0669 -0.00000
34 1.2023 -0.00000
35 1.2629 -0.00000
36 1.4298 -0.00000
37 1.5068 -0.00000
38 1.6481 -0.00000
39 1.9006 -0.00000
40 2.2329 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2113 2.00000
2 -24.4606 2.00000
3 -24.2717 2.00000
4 -24.1511 2.00000
5 -16.7569 2.00000
6 -16.0952 2.00000
7 -15.9930 2.00000
8 -15.9229 2.00000
9 -12.6117 2.00000
10 -11.4276 2.00000
11 -11.2649 2.00000
12 -11.1631 2.00000
13 -10.3620 2.00000
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16 -10.1085 2.00000
17 -10.0132 2.00000
18 -9.7731 2.00000
19 -9.7397 2.00000
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22 -7.2046 2.00000
23 -6.9085 2.00000
24 -6.6012 2.00000
25 -6.3930 2.00000
26 -6.1224 2.00000
27 -6.0316 2.00000
28 -5.7133 2.00000
29 -2.7643 1.04471
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33 0.7435 -0.00000
34 1.1219 -0.00000
35 1.2951 -0.00000
36 1.5238 -0.00000
37 1.7144 -0.00000
38 1.8328 -0.00000
39 1.8997 -0.00000
40 2.0104 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2112 2.00000
2 -24.4606 2.00000
3 -24.2716 2.00000
4 -24.1512 2.00000
5 -16.7572 2.00000
6 -16.0948 2.00000
7 -15.9937 2.00000
8 -15.9218 2.00000
9 -12.6121 2.00000
10 -11.4281 2.00000
11 -11.2650 2.00000
12 -11.1647 2.00000
13 -10.3623 2.00000
14 -10.2503 2.00000
15 -10.1125 2.00000
16 -10.1059 2.00000
17 -10.0147 2.00000
18 -9.7745 2.00000
19 -9.7378 2.00000
20 -9.6003 2.00000
21 -7.6069 2.00000
22 -7.2060 2.00000
23 -6.9099 2.00000
24 -6.6006 2.00000
25 -6.3922 2.00000
26 -6.1215 2.00000
27 -6.0344 2.00000
28 -5.7104 2.00000
29 -2.7625 1.02911
30 0.1322 -0.00000
31 0.2670 -0.00000
32 0.5358 -0.00000
33 0.7364 -0.00000
34 1.0792 -0.00000
35 1.3290 -0.00000
36 1.5295 -0.00000
37 1.7155 -0.00000
38 1.7961 -0.00000
39 1.9171 -0.00000
40 2.1029 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2112 2.00000
2 -24.4607 2.00000
3 -24.2715 2.00000
4 -24.1512 2.00000
5 -16.7568 2.00000
6 -16.0944 2.00000
7 -15.9938 2.00000
8 -15.9229 2.00000
9 -12.6111 2.00000
10 -11.4271 2.00000
11 -11.2648 2.00000
12 -11.1644 2.00000
13 -10.3653 2.00000
14 -10.2510 2.00000
15 -10.1113 2.00000
16 -10.1051 2.00000
17 -10.0134 2.00000
18 -9.7744 2.00000
19 -9.7393 2.00000
20 -9.6006 2.00000
21 -7.6113 2.00000
22 -7.2030 2.00000
23 -6.9094 2.00000
24 -6.6003 2.00000
25 -6.3925 2.00000
26 -6.1213 2.00000
27 -6.0344 2.00000
28 -5.7125 2.00000
29 -2.7558 0.97263
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36 1.5327 -0.00000
37 1.7903 -0.00000
38 1.8559 -0.00000
39 1.9696 -0.00000
40 2.1823 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2109 2.00000
2 -24.4603 2.00000
3 -24.2712 2.00000
4 -24.1508 2.00000
5 -16.7566 2.00000
6 -16.0944 2.00000
7 -15.9935 2.00000
8 -15.9227 2.00000
9 -12.6109 2.00000
10 -11.4272 2.00000
11 -11.2646 2.00000
12 -11.1639 2.00000
13 -10.3624 2.00000
14 -10.2513 2.00000
15 -10.1114 2.00000
16 -10.1062 2.00000
17 -10.0130 2.00000
18 -9.7742 2.00000
19 -9.7390 2.00000
20 -9.5997 2.00000
21 -7.6084 2.00000
22 -7.2035 2.00000
23 -6.9077 2.00000
24 -6.5997 2.00000
25 -6.3921 2.00000
26 -6.1205 2.00000
27 -6.0328 2.00000
28 -5.7117 2.00000
29 -2.7637 1.03953
30 0.4008 -0.00000
31 0.4322 -0.00000
32 0.4607 -0.00000
33 0.6979 -0.00000
34 0.8384 -0.00000
35 0.9107 -0.00000
36 1.2406 -0.00000
37 1.3592 -0.00000
38 2.0712 -0.00000
39 2.2474 -0.00000
40 2.2848 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.006 -0.003 0.001 -0.012 -0.005 0.002
27.365 38.194 -0.009 -0.004 0.001 -0.017 -0.007 0.002
-0.006 -0.009 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.108 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.012 -0.017 8.108 0.001 0.001 15.136 0.002 0.002
-0.005 -0.007 0.001 8.108 0.001 0.002 15.136 0.003
0.002 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.860 -6.836 -0.084 -0.008 -0.125 0.027 -0.000 0.046
-6.836 3.817 0.102 0.026 0.072 -0.028 -0.004 -0.024
-0.084 0.102 5.875 0.118 0.261 -1.932 -0.056 -0.115
-0.008 0.026 0.118 5.808 0.409 -0.056 -1.896 -0.170
-0.125 0.072 0.261 0.409 5.904 -0.115 -0.169 -1.926
0.027 -0.028 -1.932 -0.056 -0.115 0.659 0.023 0.046
-0.000 -0.004 -0.056 -1.896 -0.169 0.023 0.644 0.067
0.046 -0.024 -0.115 -0.170 -1.926 0.046 0.067 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.87075 486.18722 508.71391 -231.64117 139.11599 7.08013
Hartree 1467.25335 1262.43338 1274.77946 -158.84461 90.92288 -6.64257
E(xc) -233.44772 -233.60900 -233.65571 -0.10528 0.24595 0.13042
Local -2864.81627 -2374.31467 -2409.22429 381.88663 -222.28041 2.63099
n-local -115.97969 -119.03399 -118.66042 -2.16586 1.31970 0.55408
augment 21.73010 22.55964 22.54798 0.67623 -0.62842 -0.26111
Kinetic 927.39506 939.41325 939.46288 10.05155 -8.83191 -3.53389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7468915 -4.1166396 -3.7886670 -0.1425079 -0.1362151 -0.0419427
in kB -6.0031846 -6.5955866 -6.0701164 -0.2283229 -0.2182407 -0.0671997
external PRESSURE = -6.2229625 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.363E+01 0.225E+02 -.508E+00 -.412E+01 -.200E+02 0.159E+01 0.546E+00 -.243E+01 -.110E+01 0.430E-02 -.432E-02 0.284E-02
-.163E+03 -.171E+03 -.405E+01 0.189E+03 0.179E+03 0.239E+02 -.261E+02 -.780E+01 -.198E+02 0.142E-03 0.241E-02 -.685E-03
-.220E+02 0.164E+03 -.200E+03 0.193E+02 -.196E+03 0.210E+03 0.271E+01 0.326E+02 -.966E+01 -.566E-02 -.907E-02 -.149E-02
0.328E+02 0.176E+03 0.133E+03 -.559E+02 -.188E+03 -.147E+03 0.231E+02 0.120E+02 0.135E+02 0.338E-02 0.963E-02 -.868E-02
0.183E+03 0.107E+03 0.119E+03 -.188E+03 -.127E+03 -.147E+03 0.483E+01 0.205E+02 0.273E+02 0.640E-02 0.368E-03 0.281E-03
0.226E+02 -.163E+03 0.150E+03 -.248E+02 0.167E+03 -.155E+03 0.224E+01 -.430E+01 0.500E+01 0.399E-02 -.287E-02 -.251E-02
-.716E+02 -.103E+03 -.180E+03 0.739E+02 0.107E+03 0.184E+03 -.234E+01 -.489E+01 -.437E+01 0.683E-03 -.735E-02 0.342E-03
-.182E+03 0.110E+03 0.517E+02 0.189E+03 -.113E+03 -.524E+02 -.706E+01 0.273E+01 0.723E+00 0.121E-02 0.323E-02 0.261E-02
0.195E+03 -.541E+02 -.729E+02 -.200E+03 0.565E+02 0.762E+02 0.558E+01 -.248E+01 -.332E+01 -.304E-02 -.432E-03 0.501E-02
-.194E+02 -.749E+02 0.726E+01 0.213E+02 0.802E+02 -.637E+01 -.188E+01 -.530E+01 -.900E+00 0.578E-03 -.601E-03 -.300E-03
0.644E+02 -.330E+02 0.269E+02 -.700E+02 0.331E+02 -.271E+02 0.560E+01 -.104E+00 0.138E+00 0.580E-03 -.238E-03 -.211E-03
-.205E+02 -.482E+01 0.755E+02 0.223E+02 0.309E+01 -.804E+02 -.188E+01 0.174E+01 0.497E+01 0.302E-03 0.302E-04 0.420E-03
0.308E+02 -.635E+02 -.339E+02 -.344E+02 0.678E+02 0.341E+02 0.357E+01 -.432E+01 -.165E+00 -.106E-02 0.324E-03 0.284E-03
-.701E+02 -.354E+02 -.131E+02 0.751E+02 0.374E+02 0.115E+02 -.503E+01 -.201E+01 0.159E+01 0.182E-02 -.606E-03 -.197E-03
-.132E+02 0.141E+02 -.744E+02 0.136E+02 -.163E+02 0.796E+02 -.419E+00 0.220E+01 -.525E+01 0.372E-03 -.135E-02 0.761E-03
-.594E+02 -.217E+02 0.445E+02 0.624E+02 0.253E+02 -.475E+02 -.311E+01 -.360E+01 0.298E+01 -.527E-03 -.560E-03 0.102E-02
-.211E+02 0.676E+02 0.368E+02 0.210E+02 -.726E+02 -.394E+02 0.958E-01 0.501E+01 0.269E+01 0.416E-03 0.141E-02 0.759E-03
-.522E+02 0.298E+02 -.484E+02 0.545E+02 -.305E+02 0.535E+02 -.227E+01 0.705E+00 -.513E+01 -.179E-03 0.662E-03 -.623E-03
0.183E+02 -.541E+02 -.514E+02 -.166E+02 0.581E+02 0.550E+02 -.161E+01 -.396E+01 -.360E+01 -.184E-03 0.198E-04 0.116E-02
0.533E+02 0.409E+02 -.411E+02 -.560E+02 -.449E+02 0.440E+02 0.274E+01 0.402E+01 -.286E+01 -.838E-03 -.259E-03 0.904E-03
0.614E+02 -.322E+02 0.343E+02 -.649E+02 0.345E+02 -.380E+02 0.358E+01 -.231E+01 0.368E+01 -.119E-02 0.852E-04 0.116E-03
0.261E+02 0.403E+02 0.339E+02 -.262E+02 -.403E+02 -.339E+02 0.816E-01 -.696E-02 0.102E-01 0.792E-03 0.560E-03 0.402E-03
-----------------------------------------------------------------------------------------------
-.302E+01 -.380E+02 -.638E+01 0.110E-12 0.142E-12 0.853E-13 0.302E+01 0.380E+02 0.637E+01 0.123E-01 -.893E-02 0.221E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20774 6.34585 4.91691 0.061017 0.041279 -0.009574
5.84053 7.80091 4.47939 -0.092346 -0.005997 -0.028989
5.63575 6.14697 6.48686 -0.005113 0.021325 0.014302
5.78513 5.07512 4.02258 0.002020 0.012758 -0.030544
3.61174 6.22987 4.60170 -0.014241 0.045429 0.026714
5.34802 8.63334 3.42295 0.039132 -0.029616 0.002672
6.07619 7.19059 7.36688 -0.006308 -0.044265 -0.056386
7.14555 4.63638 3.92638 0.065313 -0.009776 0.024464
2.53651 6.82573 5.32286 -0.021971 -0.069600 -0.043166
5.71486 9.65419 3.60041 -0.006956 -0.001162 -0.010246
4.24547 8.64673 3.40448 0.046071 0.001627 -0.038123
5.71983 8.28391 2.44518 -0.026907 0.011285 0.012786
5.36469 8.03125 7.39199 -0.002994 -0.005770 -0.010499
7.05952 7.57575 7.05589 -0.006015 0.004052 0.002765
6.15619 6.76565 8.37592 -0.003487 -0.051812 0.016356
7.75027 5.35020 3.34344 -0.042827 -0.009619 0.033211
7.12753 3.66603 3.40648 0.008945 0.053585 0.019327
7.58443 4.50625 4.92782 -0.010834 0.008710 -0.014804
2.87304 7.60385 6.02641 0.007318 0.017916 0.031366
2.00135 6.04375 5.88400 -0.005841 0.036083 0.038969
1.83932 7.28096 4.60146 0.024827 -0.001093 0.022224
4.76004 4.00437 3.10591 -0.008804 -0.025339 -0.002826
-----------------------------------------------------------------------------------
total drift: 0.015692 -0.004943 0.000571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0176252401 eV
energy without entropy= -115.9612866691 energy(sigma->0) = -115.99884572
d Force = 0.1697352E-02[ 0.123E-02, 0.216E-02] d Energy = 0.1712195E-02-0.148E-04
d Force =-0.3158110E+00[-0.305E+00,-0.326E+00] d Ewald =-0.3158081E+00-0.288E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001712 1 .order -0.001697 -0.002163 -0.001232
(g-gl).g = 0.586E-02 g.g = 0.703E-02 gl.gl = 0.807E-02
g(Force) = 0.703E-02 g(Stress)= 0.000E+00 ortho = 0.426E-03
gamma = 0.72709
trial = 0.29465
opt step = 0.68441 (harmonic = 0.68441) maximal distance =0.00985103
next E = -116.018425 (d E = -0.00251)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6950312E-03 (-0.9218501E-01)
number of electron 57.0000023 magnetization
augmentation part 3.0733511 magnetization
free energy = -0.116016929091E+03 energy without entropy= -0.115960591734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1659658E-02 (-0.1969890E-02)
number of electron 57.0000023 magnetization
augmentation part 3.0737164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
0.9969
free energy = -0.116018588750E+03 energy without entropy= -0.115962251392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8698312E-04 (-0.4511585E-04)
number of electron 57.0000023 magnetization
augmentation part 3.0736742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
0.9653 2.2643
free energy = -0.116018501767E+03 energy without entropy= -0.115962164448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1467245E-04 (-0.3070559E-04)
number of electron 57.0000023 magnetization
augmentation part 3.0734636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
2.3279 0.9307 0.9307
free energy = -0.116018487094E+03 energy without entropy= -0.115962149988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.5463298E-06 (-0.6333356E-05)
number of electron 57.0000023 magnetization
augmentation part 3.0734636 magnetization
free energy = -0.116018487641E+03 energy without entropy= -0.115962150522E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6070 2 -79.7586 3 -79.7571 4 -80.2694 5 -79.7298
6 -58.8654 7 -58.8877 8 -58.9506 9 -58.9832 10 -41.1119
11 -41.1411 12 -41.1111 13 -41.1438 14 -41.0750 15 -41.1355
16 -41.2318 17 -41.1624 18 -41.2440 19 -41.3369 20 -41.1305
21 -41.2099 22 -39.1388
E-fermi : -2.7423 XC(G=0): -2.5548 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2047 2.00000
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3 -24.2608 2.00000
4 -24.1640 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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29 -2.7389 0.97090
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34 1.2807 -0.00000
35 1.3808 -0.00000
36 1.4065 -0.00000
37 1.6004 -0.00000
38 1.6751 -0.00000
39 1.7688 -0.00000
40 2.0937 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2052 2.00000
2 -24.4492 2.00000
3 -24.2612 2.00000
4 -24.1643 2.00000
5 -16.7561 2.00000
6 -16.0952 2.00000
7 -15.9880 2.00000
8 -15.9282 2.00000
9 -12.6075 2.00000
10 -11.4237 2.00000
11 -11.2560 2.00000
12 -11.1667 2.00000
13 -10.3599 2.00000
14 -10.2537 2.00000
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16 -10.1049 2.00000
17 -10.0135 2.00000
18 -9.7719 2.00000
19 -9.7311 2.00000
20 -9.6013 2.00000
21 -7.6261 2.00000
22 -7.2080 2.00000
23 -6.9122 2.00000
24 -6.6047 2.00000
25 -6.3955 2.00000
26 -6.1227 2.00000
27 -6.0346 2.00000
28 -5.7104 2.00000
29 -2.7460 1.03140
30 -0.0936 -0.00000
31 0.3016 -0.00000
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33 0.9406 -0.00000
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35 1.2582 -0.00000
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37 1.5326 -0.00000
38 1.6774 -0.00000
39 1.8276 -0.00000
40 2.2333 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2051 2.00000
2 -24.4492 2.00000
3 -24.2613 2.00000
4 -24.1644 2.00000
5 -16.7561 2.00000
6 -16.0944 2.00000
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10 -11.4233 2.00000
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12 -11.1682 2.00000
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26 -6.1215 2.00000
27 -6.0373 2.00000
28 -5.7095 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2052 2.00000
2 -24.4490 2.00000
3 -24.2613 2.00000
4 -24.1643 2.00000
5 -16.7556 2.00000
6 -16.0950 2.00000
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25 -6.3968 2.00000
26 -6.1221 2.00000
27 -6.0334 2.00000
28 -5.7124 2.00000
29 -2.7477 1.04515
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33 0.7458 -0.00000
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35 1.2937 -0.00000
36 1.5209 -0.00000
37 1.7148 -0.00000
38 1.8337 -0.00000
39 1.8963 -0.00000
40 2.0104 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2051 2.00000
2 -24.4491 2.00000
3 -24.2612 2.00000
4 -24.1644 2.00000
5 -16.7559 2.00000
6 -16.0946 2.00000
7 -15.9887 2.00000
8 -15.9283 2.00000
9 -12.6070 2.00000
10 -11.4237 2.00000
11 -11.2560 2.00000
12 -11.1680 2.00000
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14 -10.2541 2.00000
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19 -9.7308 2.00000
20 -9.6021 2.00000
21 -7.6259 2.00000
22 -7.2077 2.00000
23 -6.9122 2.00000
24 -6.6037 2.00000
25 -6.3960 2.00000
26 -6.1211 2.00000
27 -6.0362 2.00000
28 -5.7095 2.00000
29 -2.7458 1.02932
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31 0.2683 -0.00000
32 0.5340 -0.00000
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35 1.3253 -0.00000
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37 1.7162 -0.00000
38 1.7954 -0.00000
39 1.9148 -0.00000
40 2.1053 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2051 2.00000
2 -24.4492 2.00000
3 -24.2611 2.00000
4 -24.1644 2.00000
5 -16.7556 2.00000
6 -16.0941 2.00000
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19 -9.7325 2.00000
20 -9.6024 2.00000
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25 -6.3963 2.00000
26 -6.1211 2.00000
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40 2.1775 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2048 2.00000
2 -24.4488 2.00000
3 -24.2608 2.00000
4 -24.1640 2.00000
5 -16.7553 2.00000
6 -16.0942 2.00000
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9 -12.6058 2.00000
10 -11.4227 2.00000
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14 -10.2551 2.00000
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20 -9.6016 2.00000
21 -7.6273 2.00000
22 -7.2053 2.00000
23 -6.9100 2.00000
24 -6.6028 2.00000
25 -6.3959 2.00000
26 -6.1202 2.00000
27 -6.0346 2.00000
28 -5.7108 2.00000
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35 0.9096 -0.00000
36 1.2387 -0.00000
37 1.3598 -0.00000
38 2.0666 -0.00000
39 2.2430 -0.00000
40 2.2822 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.003 0.001 -0.012 -0.005 0.002
27.364 38.193 -0.009 -0.004 0.002 -0.016 -0.007 0.003
-0.006 -0.009 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.108 0.001
0.001 0.002 0.000 0.001 4.346 0.001 0.001 8.108
-0.012 -0.016 8.108 0.001 0.001 15.136 0.002 0.002
-0.005 -0.007 0.001 8.108 0.001 0.002 15.136 0.003
0.002 0.003 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.870 -6.842 -0.081 -0.008 -0.134 0.026 0.000 0.049
-6.842 3.821 0.100 0.025 0.077 -0.027 -0.005 -0.027
-0.081 0.100 5.876 0.116 0.264 -1.932 -0.054 -0.117
-0.008 0.025 0.116 5.822 0.407 -0.055 -1.901 -0.169
-0.134 0.077 0.264 0.407 5.900 -0.116 -0.169 -1.925
0.026 -0.027 -1.932 -0.055 -0.116 0.659 0.023 0.046
0.000 -0.005 -0.054 -1.901 -0.169 0.023 0.646 0.066
0.049 -0.027 -0.117 -0.169 -1.925 0.046 0.066 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.31577 482.98132 513.85998 -230.20252 137.57994 7.32071
Hartree 1466.96542 1259.94903 1277.95950 -158.37098 89.87010 -7.02682
E(xc) -233.44588 -233.60325 -233.64453 -0.10112 0.24579 0.13290
Local -2863.26849 -2368.70713 -2417.21585 380.17160 -219.72606 2.96043
n-local -115.93215 -119.02997 -118.58697 -2.16240 1.30768 0.54547
augment 21.73111 22.56042 22.52415 0.66740 -0.62685 -0.26575
Kinetic 927.50377 939.51033 939.13707 9.92313 -8.77294 -3.60208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8829154 -4.0917339 -3.7191299 -0.0748799 -0.1223436 0.0648701
in kB -6.2211190 -6.5556832 -5.9587055 -0.1199708 -0.1960161 0.1039334
external PRESSURE = -6.2451692 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.312E+01 0.223E+02 -.728E+00 -.369E+01 -.199E+02 0.176E+01 0.591E+00 -.239E+01 -.107E+01 0.638E-02 -.614E-02 0.272E-02
-.163E+03 -.172E+03 -.521E+01 0.189E+03 0.180E+03 0.252E+02 -.260E+02 -.791E+01 -.200E+02 0.137E-02 0.430E-02 -.207E-02
-.213E+02 0.164E+03 -.200E+03 0.184E+02 -.197E+03 0.209E+03 0.294E+01 0.327E+02 -.960E+01 -.689E-02 -.127E-01 -.388E-02
0.322E+02 0.176E+03 0.135E+03 -.551E+02 -.188E+03 -.148E+03 0.230E+02 0.119E+02 0.138E+02 0.545E-02 0.124E-01 -.128E-01
0.184E+03 0.106E+03 0.120E+03 -.189E+03 -.126E+03 -.147E+03 0.492E+01 0.204E+02 0.274E+02 0.889E-02 0.215E-03 -.147E-02
0.224E+02 -.163E+03 0.150E+03 -.247E+02 0.167E+03 -.155E+03 0.224E+01 -.429E+01 0.502E+01 0.590E-02 -.338E-02 -.344E-02
-.719E+02 -.102E+03 -.180E+03 0.743E+02 0.107E+03 0.184E+03 -.235E+01 -.485E+01 -.437E+01 0.153E-02 -.944E-02 -.252E-03
-.181E+03 0.110E+03 0.510E+02 0.188E+03 -.113E+03 -.517E+02 -.709E+01 0.275E+01 0.686E+00 0.183E-02 0.394E-02 0.314E-02
0.194E+03 -.538E+02 -.732E+02 -.200E+03 0.562E+02 0.765E+02 0.559E+01 -.248E+01 -.331E+01 -.414E-02 -.855E-03 0.590E-02
-.194E+02 -.750E+02 0.752E+01 0.213E+02 0.803E+02 -.664E+01 -.188E+01 -.531E+01 -.878E+00 0.906E-03 -.776E-03 -.386E-03
0.644E+02 -.329E+02 0.272E+02 -.700E+02 0.330E+02 -.274E+02 0.560E+01 -.969E-01 0.155E+00 0.956E-03 -.239E-03 -.296E-03
-.207E+02 -.468E+01 0.754E+02 0.226E+02 0.293E+01 -.804E+02 -.190E+01 0.175E+01 0.496E+01 0.503E-03 0.110E-03 0.765E-03
0.307E+02 -.634E+02 -.341E+02 -.342E+02 0.677E+02 0.342E+02 0.354E+01 -.429E+01 -.185E+00 -.130E-02 0.631E-03 0.218E-03
-.700E+02 -.353E+02 -.131E+02 0.749E+02 0.372E+02 0.115E+02 -.500E+01 -.199E+01 0.158E+01 0.262E-02 -.675E-03 -.512E-03
-.133E+02 0.141E+02 -.743E+02 0.137E+02 -.164E+02 0.795E+02 -.429E+00 0.219E+01 -.524E+01 0.640E-03 -.186E-02 0.116E-02
-.595E+02 -.217E+02 0.444E+02 0.627E+02 0.254E+02 -.474E+02 -.313E+01 -.362E+01 0.300E+01 -.677E-03 -.867E-03 0.137E-02
-.211E+02 0.678E+02 0.367E+02 0.210E+02 -.728E+02 -.394E+02 0.102E+00 0.504E+01 0.270E+01 0.657E-03 0.182E-02 0.102E-02
-.520E+02 0.298E+02 -.487E+02 0.542E+02 -.305E+02 0.539E+02 -.225E+01 0.704E+00 -.517E+01 -.150E-03 0.747E-03 -.105E-02
0.182E+02 -.539E+02 -.514E+02 -.166E+02 0.579E+02 0.550E+02 -.161E+01 -.394E+01 -.360E+01 -.244E-03 0.449E-04 0.134E-02
0.531E+02 0.411E+02 -.411E+02 -.558E+02 -.451E+02 0.440E+02 0.271E+01 0.403E+01 -.285E+01 -.123E-02 -.491E-03 0.104E-02
0.615E+02 -.322E+02 0.342E+02 -.651E+02 0.345E+02 -.379E+02 0.361E+01 -.231E+01 0.369E+01 -.171E-02 0.980E-04 -.622E-04
0.262E+02 0.405E+02 0.338E+02 -.262E+02 -.406E+02 -.338E+02 0.836E-01 -.582E-02 0.119E-01 0.122E-02 0.703E-03 0.550E-03
-----------------------------------------------------------------------------------------------
-.331E+01 -.379E+02 -.672E+01 0.146E-12 0.924E-13 -.711E-14 0.330E+01 0.379E+02 0.672E+01 0.225E-01 -.124E-01 -.703E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20767 6.34868 4.91584 0.031585 0.036855 -0.038146
5.83887 7.80460 4.47958 -0.074865 -0.016591 0.000995
5.63183 6.14608 6.48600 -0.003870 0.003575 0.002641
5.78349 5.08053 4.01659 0.077500 -0.013478 -0.029633
3.61210 6.23232 4.59952 -0.074443 0.082208 0.055467
5.34952 8.63270 3.41942 0.026021 -0.031309 -0.017395
6.07487 7.18614 7.36622 0.020335 0.057060 -0.016223
7.14680 4.63866 3.92735 -0.063571 0.034901 0.034378
2.53598 6.82613 5.32568 0.046209 -0.134892 -0.010249
5.71565 9.65396 3.59262 -0.004799 0.015327 0.002175
4.24683 8.64501 3.39761 0.052204 0.004574 -0.040344
5.72501 8.28044 2.44420 -0.030472 0.004736 0.006404
5.36319 8.02994 7.39519 0.049005 -0.063654 -0.016589
7.06026 7.57177 7.05470 -0.065670 -0.015306 0.018456
6.15682 6.76096 8.37596 -0.008278 -0.050124 -0.010248
7.75115 5.35122 3.34660 0.001032 0.026940 0.007318
7.12804 3.66992 3.40869 0.009848 -0.000900 -0.005985
7.57786 4.50956 4.93037 0.017588 0.002519 0.026845
2.87395 7.60350 6.03074 -0.003578 -0.002155 0.009703
2.00543 6.03944 5.88681 0.005279 0.069113 0.023958
1.83709 7.27961 4.60707 0.000928 0.017679 -0.000880
4.76130 4.00648 3.10912 -0.007987 -0.027076 -0.002650
-----------------------------------------------------------------------------------
total drift: 0.009840 0.000614 -0.006414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0184876405 eV
energy without entropy= -115.9621505217 energy(sigma->0) = -115.99970860
d Force = 0.8454312E-03[ 0.615E-04, 0.163E-02] d Energy = 0.8624004E-03-0.170E-04
d Force =-0.3852228E+00[-0.367E+00,-0.404E+00] d Ewald =-0.3852167E+00-0.607E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4227305E-03 (-0.5027882E-01)
number of electron 57.0000038 magnetization
augmentation part 3.0740215 magnetization
free energy = -0.116018909825E+03 energy without entropy= -0.115962572614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9035123E-03 (-0.1072636E-02)
number of electron 57.0000038 magnetization
augmentation part 3.0746265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0070
1.0070
free energy = -0.116019813337E+03 energy without entropy= -0.115963476174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4088985E-04 (-0.2424416E-04)
number of electron 57.0000038 magnetization
augmentation part 3.0744921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6172
0.9749 2.2595
free energy = -0.116019772447E+03 energy without entropy= -0.115963435390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1191505E-04 (-0.1354385E-04)
number of electron 57.0000038 magnetization
augmentation part 3.0744036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
2.3523 0.9486 0.9486
free energy = -0.116019760532E+03 energy without entropy= -0.115963423607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1917254E-05 (-0.2842651E-05)
number of electron 57.0000038 magnetization
augmentation part 3.0744036 magnetization
free energy = -0.116019762449E+03 energy without entropy= -0.115963425481E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6135 2 -79.7726 3 -79.7622 4 -80.2747 5 -79.7260
6 -58.8673 7 -58.8877 8 -58.9503 9 -58.9758 10 -41.1094
11 -41.1413 12 -41.1207 13 -41.1461 14 -41.0825 15 -41.1234
16 -41.2383 17 -41.1667 18 -41.2523 19 -41.3070 20 -41.1333
21 -41.1959 22 -39.1381
E-fermi : -2.7365 XC(G=0): -2.5471 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2132 2.00000
2 -24.4596 2.00000
3 -24.2680 2.00000
4 -24.1805 2.00000
5 -16.7550 2.00000
6 -16.0976 2.00000
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8 -15.9228 2.00000
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37 1.8024 -0.00000
38 1.9058 -0.00000
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40 2.1849 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4599 2.00000
3 -24.2684 2.00000
4 -24.1810 2.00000
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24 -6.6031 2.00000
25 -6.3985 2.00000
26 -6.1241 2.00000
27 -6.0372 2.00000
28 -5.7117 2.00000
29 -2.7331 0.97088
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31 0.1755 -0.00000
32 0.7573 -0.00000
33 1.1149 -0.00000
34 1.2830 -0.00000
35 1.3868 -0.00000
36 1.4071 -0.00000
37 1.6058 -0.00000
38 1.6843 -0.00000
39 1.7767 -0.00000
40 2.1002 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2137 2.00000
2 -24.4600 2.00000
3 -24.2684 2.00000
4 -24.1809 2.00000
5 -16.7550 2.00000
6 -16.0982 2.00000
7 -15.9911 2.00000
8 -15.9229 2.00000
9 -12.6121 2.00000
10 -11.4294 2.00000
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12 -11.1743 2.00000
13 -10.3634 2.00000
14 -10.2613 2.00000
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16 -10.1112 2.00000
17 -10.0189 2.00000
18 -9.7787 2.00000
19 -9.7304 2.00000
20 -9.6043 2.00000
21 -7.6305 2.00000
22 -7.2019 2.00000
23 -6.9109 2.00000
24 -6.6037 2.00000
25 -6.3982 2.00000
26 -6.1244 2.00000
27 -6.0375 2.00000
28 -5.7099 2.00000
29 -2.7402 1.03140
30 -0.0888 -0.00000
31 0.3052 -0.00000
32 0.8979 -0.00000
33 0.9431 -0.00000
34 1.1628 -0.00000
35 1.2617 -0.00000
36 1.4549 -0.00000
37 1.5397 -0.00000
38 1.6800 -0.00000
39 1.8347 -0.00000
40 2.2363 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4600 2.00000
3 -24.2685 2.00000
4 -24.1809 2.00000
5 -16.7551 2.00000
6 -16.0974 2.00000
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9 -12.6114 2.00000
10 -11.4290 2.00000
11 -11.2598 2.00000
12 -11.1758 2.00000
13 -10.3665 2.00000
14 -10.2609 2.00000
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19 -9.7302 2.00000
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21 -7.6324 2.00000
22 -7.2003 2.00000
23 -6.9119 2.00000
24 -6.6026 2.00000
25 -6.3980 2.00000
26 -6.1234 2.00000
27 -6.0400 2.00000
28 -5.7090 2.00000
29 -2.7317 0.95897
30 -0.0298 -0.00000
31 0.1800 -0.00000
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34 1.2057 -0.00000
35 1.2644 -0.00000
36 1.4355 -0.00000
37 1.5097 -0.00000
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40 2.2377 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2137 2.00000
2 -24.4599 2.00000
3 -24.2685 2.00000
4 -24.1809 2.00000
5 -16.7545 2.00000
6 -16.0980 2.00000
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9 -12.6112 2.00000
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25 -6.3995 2.00000
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28 -5.7119 2.00000
29 -2.7419 1.04518
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35 1.2984 -0.00000
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38 1.8379 -0.00000
39 1.9043 -0.00000
40 2.0191 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4599 2.00000
3 -24.2684 2.00000
4 -24.1810 2.00000
5 -16.7549 2.00000
6 -16.0977 2.00000
7 -15.9918 2.00000
8 -15.9229 2.00000
9 -12.6116 2.00000
10 -11.4293 2.00000
11 -11.2599 2.00000
12 -11.1755 2.00000
13 -10.3639 2.00000
14 -10.2617 2.00000
15 -10.1192 2.00000
16 -10.1088 2.00000
17 -10.0191 2.00000
18 -9.7803 2.00000
19 -9.7301 2.00000
20 -9.6052 2.00000
21 -7.6303 2.00000
22 -7.2015 2.00000
23 -6.9108 2.00000
24 -6.6029 2.00000
25 -6.3987 2.00000
26 -6.1229 2.00000
27 -6.0390 2.00000
28 -5.7090 2.00000
29 -2.7400 1.02935
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31 0.2715 -0.00000
32 0.5383 -0.00000
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34 1.0851 -0.00000
35 1.3268 -0.00000
36 1.5377 -0.00000
37 1.7238 -0.00000
38 1.7972 -0.00000
39 1.9194 -0.00000
40 2.1142 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4600 2.00000
3 -24.2683 2.00000
4 -24.1809 2.00000
5 -16.7545 2.00000
6 -16.0972 2.00000
7 -15.9919 2.00000
8 -15.9240 2.00000
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10 -11.4282 2.00000
11 -11.2597 2.00000
12 -11.1753 2.00000
13 -10.3670 2.00000
14 -10.2624 2.00000
15 -10.1179 2.00000
16 -10.1080 2.00000
17 -10.0177 2.00000
18 -9.7802 2.00000
19 -9.7319 2.00000
20 -9.6055 2.00000
21 -7.6344 2.00000
22 -7.1988 2.00000
23 -6.9103 2.00000
24 -6.6025 2.00000
25 -6.3990 2.00000
26 -6.1229 2.00000
27 -6.0388 2.00000
28 -5.7111 2.00000
29 -2.7333 0.97235
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38 1.8593 -0.00000
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40 2.1850 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2133 2.00000
2 -24.4597 2.00000
3 -24.2680 2.00000
4 -24.1806 2.00000
5 -16.7542 2.00000
6 -16.0973 2.00000
7 -15.9916 2.00000
8 -15.9238 2.00000
9 -12.6104 2.00000
10 -11.4284 2.00000
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13 -10.3641 2.00000
14 -10.2626 2.00000
15 -10.1182 2.00000
16 -10.1089 2.00000
17 -10.0175 2.00000
18 -9.7799 2.00000
19 -9.7315 2.00000
20 -9.6047 2.00000
21 -7.6316 2.00000
22 -7.1992 2.00000
23 -6.9086 2.00000
24 -6.6019 2.00000
25 -6.3986 2.00000
26 -6.1219 2.00000
27 -6.0374 2.00000
28 -5.7103 2.00000
29 -2.7413 1.03999
30 0.4028 -0.00000
31 0.4328 -0.00000
32 0.4620 -0.00000
33 0.7037 -0.00000
34 0.8420 -0.00000
35 0.9195 -0.00000
36 1.2482 -0.00000
37 1.3685 -0.00000
38 2.0679 -0.00000
39 2.2502 -0.00000
40 2.2838 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.012 -0.005 0.002
27.365 38.195 -0.009 -0.004 0.002 -0.016 -0.007 0.003
-0.006 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.108 0.001
0.001 0.002 0.001 0.001 4.346 0.001 0.001 8.108
-0.012 -0.016 8.108 0.001 0.001 15.136 0.002 0.002
-0.005 -0.007 0.001 8.108 0.001 0.002 15.136 0.003
0.002 0.003 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.864 -6.839 -0.055 -0.010 -0.126 0.016 0.001 0.046
-6.839 3.819 0.084 0.027 0.072 -0.021 -0.005 -0.025
-0.055 0.084 5.888 0.104 0.270 -1.936 -0.050 -0.119
-0.010 0.027 0.104 5.821 0.397 -0.050 -1.901 -0.165
-0.126 0.072 0.270 0.397 5.880 -0.119 -0.165 -1.917
0.016 -0.021 -1.936 -0.050 -0.119 0.661 0.021 0.047
0.001 -0.005 -0.050 -1.901 -0.165 0.021 0.646 0.065
0.046 -0.025 -0.119 -0.165 -1.917 0.047 0.065 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.38078 480.75995 517.41762 -229.60163 135.78589 6.31260
Hartree 1467.39326 1258.15261 1280.51662 -158.06273 88.86458 -7.51781
E(xc) -233.46130 -233.62320 -233.65823 -0.10078 0.24557 0.13309
Local -2863.79235 -2364.74893 -2423.17917 379.31779 -217.03426 4.37957
n-local -116.01871 -119.05071 -118.59839 -2.12706 1.26494 0.53150
augment 21.73956 22.56731 22.51641 0.66069 -0.62093 -0.26320
Kinetic 927.72652 939.69301 939.03559 9.84114 -8.64695 -3.58233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7847075 -4.0024343 -3.7020246 -0.0725686 -0.1411610 -0.0065897
in kB -6.0637725 -6.4126095 -5.9312999 -0.1162678 -0.2261649 -0.0105579
external PRESSURE = -6.1358940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.294E+01 0.226E+02 -.658E+00 -.351E+01 -.201E+02 0.170E+01 0.535E+00 -.249E+01 -.108E+01 0.701E-02 -.194E-02 0.122E-02
-.162E+03 -.172E+03 -.602E+01 0.188E+03 0.180E+03 0.261E+02 -.258E+02 -.804E+01 -.201E+02 -.145E-02 0.209E-02 -.116E-02
-.208E+02 0.164E+03 -.200E+03 0.177E+02 -.197E+03 0.209E+03 0.311E+01 0.327E+02 -.962E+01 -.173E-02 -.483E-02 0.122E-02
0.324E+02 0.175E+03 0.135E+03 -.553E+02 -.187E+03 -.149E+03 0.230E+02 0.118E+02 0.140E+02 0.121E-01 0.596E-02 -.125E-01
0.183E+03 0.106E+03 0.120E+03 -.188E+03 -.126E+03 -.148E+03 0.481E+01 0.202E+02 0.275E+02 -.145E-02 0.720E-02 0.227E-02
0.221E+02 -.163E+03 0.151E+03 -.243E+02 0.167E+03 -.156E+03 0.223E+01 -.427E+01 0.505E+01 0.551E-02 -.364E-02 -.343E-02
-.722E+02 -.102E+03 -.180E+03 0.746E+02 0.107E+03 0.184E+03 -.236E+01 -.487E+01 -.434E+01 0.213E-02 -.482E-02 -.162E-02
-.181E+03 0.111E+03 0.505E+02 0.188E+03 -.113E+03 -.511E+02 -.709E+01 0.275E+01 0.645E+00 -.156E-02 0.417E-02 0.219E-02
0.195E+03 -.536E+02 -.738E+02 -.200E+03 0.560E+02 0.771E+02 0.560E+01 -.241E+01 -.332E+01 0.291E-03 -.443E-02 0.353E-02
-.194E+02 -.750E+02 0.767E+01 0.213E+02 0.803E+02 -.681E+01 -.187E+01 -.531E+01 -.862E+00 0.810E-03 -.785E-03 -.485E-03
0.644E+02 -.329E+02 0.274E+02 -.700E+02 0.330E+02 -.276E+02 0.560E+01 -.963E-01 0.168E+00 0.156E-02 -.309E-03 -.542E-03
-.209E+02 -.459E+01 0.755E+02 0.228E+02 0.282E+01 -.805E+02 -.191E+01 0.176E+01 0.497E+01 0.380E-03 0.410E-04 0.775E-03
0.306E+02 -.634E+02 -.342E+02 -.341E+02 0.677E+02 0.344E+02 0.354E+01 -.429E+01 -.199E+00 0.343E-03 -.304E-03 -.142E-03
-.701E+02 -.352E+02 -.131E+02 0.750E+02 0.372E+02 0.115E+02 -.501E+01 -.199E+01 0.158E+01 0.617E-03 -.648E-03 -.401E-03
-.134E+02 0.142E+02 -.742E+02 0.138E+02 -.165E+02 0.793E+02 -.430E+00 0.219E+01 -.522E+01 0.503E-03 -.827E-03 -.165E-04
-.597E+02 -.217E+02 0.444E+02 0.628E+02 0.254E+02 -.474E+02 -.314E+01 -.363E+01 0.300E+01 -.102E-02 -.730E-04 0.803E-03
-.212E+02 0.678E+02 0.367E+02 0.211E+02 -.729E+02 -.394E+02 0.980E-01 0.505E+01 0.271E+01 -.121E-03 0.106E-02 0.515E-03
-.519E+02 0.299E+02 -.488E+02 0.541E+02 -.306E+02 0.540E+02 -.223E+01 0.706E+00 -.519E+01 -.579E-03 0.702E-03 -.518E-03
0.183E+02 -.539E+02 -.514E+02 -.167E+02 0.578E+02 0.550E+02 -.160E+01 -.392E+01 -.357E+01 0.487E-03 -.503E-03 0.723E-03
0.530E+02 0.412E+02 -.412E+02 -.557E+02 -.452E+02 0.441E+02 0.271E+01 0.404E+01 -.286E+01 -.998E-04 -.410E-03 0.334E-03
0.616E+02 -.322E+02 0.340E+02 -.652E+02 0.345E+02 -.376E+02 0.361E+01 -.232E+01 0.367E+01 -.737E-03 -.398E-03 -.203E-03
0.262E+02 0.407E+02 0.338E+02 -.263E+02 -.407E+02 -.338E+02 0.847E-01 -.504E-02 0.130E-01 0.108E-02 0.388E-03 0.156E-03
-----------------------------------------------------------------------------------------------
-.345E+01 -.376E+02 -.692E+01 0.320E-13 -.114E-12 -.639E-13 0.344E+01 0.376E+02 0.693E+01 0.241E-01 -.231E-02 -.725E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20819 6.35124 4.91445 -0.031119 -0.027939 -0.030186
5.83641 7.80677 4.47972 -0.036098 0.002954 0.011964
5.62915 6.14554 6.48547 -0.000163 0.003388 -0.028764
5.78379 5.08391 4.01204 0.046070 0.014692 -0.001975
3.61101 6.23544 4.59906 0.007465 0.046599 0.029038
5.35098 8.63171 3.41675 0.008052 0.011099 -0.015306
6.07435 7.18419 7.36548 0.014578 0.031484 0.046664
7.14649 4.64082 3.92862 -0.068679 0.033655 0.016767
2.53646 6.82398 5.32739 0.039253 -0.015258 0.025428
5.71608 9.65409 3.58744 -0.005378 0.005629 0.006403
4.24868 8.64393 3.39229 0.040408 0.006233 -0.041790
5.72793 8.27820 2.44366 -0.016293 -0.010934 -0.018048
5.36306 8.02791 7.39703 0.045907 -0.055156 -0.018466
7.05957 7.56884 7.05423 -0.050797 -0.006825 0.010843
6.15710 6.75692 8.37580 -0.010577 -0.031571 -0.046329
7.75176 5.35239 3.34885 0.021129 0.037429 0.001679
7.12857 3.67250 3.41006 0.011765 -0.016660 -0.010342
7.57378 4.51182 4.93256 0.027052 0.001135 0.043038
2.87449 7.60323 6.03382 -0.024675 -0.045945 -0.026280
2.00825 6.03780 5.88912 -0.012458 0.037075 0.038567
1.83560 7.27902 4.61081 0.002943 0.007670 0.010660
4.76200 4.00741 3.11122 -0.008384 -0.028753 -0.003567
-----------------------------------------------------------------------------------
total drift: 0.014568 0.001751 0.000137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0197624493 eV
energy without entropy= -115.9634254805 energy(sigma->0) = -116.00098346
d Force = 0.1262215E-02[ 0.804E-03, 0.172E-02] d Energy = 0.1274809E-02-0.126E-04
d Force =-0.1401267E+01[-0.139E+01,-0.141E+01] d Ewald =-0.1401276E+01 0.898E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001275 1 .order -0.001262 -0.001721 -0.000804
(g-gl).g = 0.492E-02 g.g = 0.451E-02 gl.gl = 0.703E-02
g(Force) = 0.451E-02 g(Stress)= 0.000E+00 ortho = 0.158E-03
gamma = 0.70028
trial = 0.37260
opt step = 0.69936 (harmonic = 0.69936) maximal distance =0.00701945
next E = -116.020102 (d E = -0.00161)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2715341E-03 (-0.3869793E-01)
number of electron 57.0000050 magnetization
augmentation part 3.0748208 magnetization
free energy = -0.116019488998E+03 energy without entropy= -0.115963151916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6930136E-03 (-0.8242876E-03)
number of electron 57.0000050 magnetization
augmentation part 3.0753347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
1.0071
free energy = -0.116020182012E+03 energy without entropy= -0.115963844972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3349557E-04 (-0.1869668E-04)
number of electron 57.0000050 magnetization
augmentation part 3.0752297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
0.9742 2.2574
free energy = -0.116020148516E+03 energy without entropy= -0.115963811568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1095279E-04 (-0.1035708E-04)
number of electron 57.0000050 magnetization
augmentation part 3.0751551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
2.3518 0.9508 0.9508
free energy = -0.116020137563E+03 energy without entropy= -0.115963800730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1885247E-05 (-0.2194883E-05)
number of electron 57.0000050 magnetization
augmentation part 3.0751551 magnetization
free energy = -0.116020139448E+03 energy without entropy= -0.115963802579E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6192 2 -79.7856 3 -79.7668 4 -80.2789 5 -79.7223
6 -58.8697 7 -58.8894 8 -58.9495 9 -58.9699 10 -41.1084
11 -41.1427 12 -41.1306 13 -41.1485 14 -41.0895 15 -41.1130
16 -41.2440 17 -41.1704 18 -41.2594 19 -41.2800 20 -41.1355
21 -41.1827 22 -39.1379
E-fermi : -2.7319 XC(G=0): -2.5409 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2208 2.00000
2 -24.4693 2.00000
3 -24.2745 2.00000
4 -24.1953 2.00000
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6 -16.1013 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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24 -6.6024 2.00000
25 -6.4011 2.00000
26 -6.1269 2.00000
27 -6.0390 2.00000
28 -5.7113 2.00000
29 -2.7284 0.97088
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31 0.1802 -0.00000
32 0.7578 -0.00000
33 1.1181 -0.00000
34 1.2847 -0.00000
35 1.3913 -0.00000
36 1.4076 -0.00000
37 1.6106 -0.00000
38 1.6910 -0.00000
39 1.7833 -0.00000
40 2.1056 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4698 2.00000
3 -24.2749 2.00000
4 -24.1957 2.00000
5 -16.7542 2.00000
6 -16.1019 2.00000
7 -15.9943 2.00000
8 -15.9176 2.00000
9 -12.6164 2.00000
10 -11.4347 2.00000
11 -11.2634 2.00000
12 -11.1813 2.00000
13 -10.3664 2.00000
14 -10.2682 2.00000
15 -10.1248 2.00000
16 -10.1168 2.00000
17 -10.0239 2.00000
18 -9.7851 2.00000
19 -9.7295 2.00000
20 -9.6075 2.00000
21 -7.6346 2.00000
22 -7.1968 2.00000
23 -6.9100 2.00000
24 -6.6031 2.00000
25 -6.4009 2.00000
26 -6.1270 2.00000
27 -6.0395 2.00000
28 -5.7094 2.00000
29 -2.7356 1.03139
30 -0.0855 -0.00000
31 0.3086 -0.00000
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35 1.2634 -0.00000
36 1.4583 -0.00000
37 1.5447 -0.00000
38 1.6823 -0.00000
39 1.8405 -0.00000
40 2.2379 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2212 2.00000
2 -24.4698 2.00000
3 -24.2750 2.00000
4 -24.1957 2.00000
5 -16.7542 2.00000
6 -16.1011 2.00000
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10 -11.4343 2.00000
11 -11.2634 2.00000
12 -11.1828 2.00000
13 -10.3697 2.00000
14 -10.2678 2.00000
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22 -7.1952 2.00000
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24 -6.6021 2.00000
25 -6.4007 2.00000
26 -6.1263 2.00000
27 -6.0417 2.00000
28 -5.7086 2.00000
29 -2.7270 0.95892
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4697 2.00000
3 -24.2750 2.00000
4 -24.1957 2.00000
5 -16.7537 2.00000
6 -16.1017 2.00000
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25 -6.4021 2.00000
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28 -5.7114 2.00000
29 -2.7372 1.04520
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33 0.7566 -0.00000
34 1.1239 -0.00000
35 1.3019 -0.00000
36 1.5246 -0.00000
37 1.7193 -0.00000
38 1.8415 -0.00000
39 1.9116 -0.00000
40 2.0244 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2212 2.00000
2 -24.4697 2.00000
3 -24.2749 2.00000
4 -24.1958 2.00000
5 -16.7541 2.00000
6 -16.1014 2.00000
7 -15.9950 2.00000
8 -15.9176 2.00000
9 -12.6159 2.00000
10 -11.4346 2.00000
11 -11.2634 2.00000
12 -11.1825 2.00000
13 -10.3671 2.00000
14 -10.2685 2.00000
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16 -10.1138 2.00000
17 -10.0241 2.00000
18 -9.7867 2.00000
19 -9.7292 2.00000
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22 -7.1964 2.00000
23 -6.9099 2.00000
24 -6.6023 2.00000
25 -6.4013 2.00000
26 -6.1257 2.00000
27 -6.0408 2.00000
28 -5.7086 2.00000
29 -2.7353 1.02937
30 0.1368 -0.00000
31 0.2732 -0.00000
32 0.5423 -0.00000
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34 1.0894 -0.00000
35 1.3278 -0.00000
36 1.5418 -0.00000
37 1.7294 -0.00000
38 1.7983 -0.00000
39 1.9237 -0.00000
40 2.1214 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4698 2.00000
3 -24.2748 2.00000
4 -24.1957 2.00000
5 -16.7537 2.00000
6 -16.1009 2.00000
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19 -9.7310 2.00000
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24 -6.6020 2.00000
25 -6.4016 2.00000
26 -6.1258 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2210 2.00000
2 -24.4694 2.00000
3 -24.2745 2.00000
4 -24.1954 2.00000
5 -16.7534 2.00000
6 -16.1010 2.00000
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14 -10.2694 2.00000
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20 -9.6079 2.00000
21 -7.6356 2.00000
22 -7.1942 2.00000
23 -6.9078 2.00000
24 -6.6014 2.00000
25 -6.4012 2.00000
26 -6.1246 2.00000
27 -6.0392 2.00000
28 -5.7099 2.00000
29 -2.7366 1.04003
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36 1.2558 -0.00000
37 1.3760 -0.00000
38 2.0688 -0.00000
39 2.2558 -0.00000
40 2.2854 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.011 -0.005 0.003
27.366 38.196 -0.008 -0.004 0.002 -0.016 -0.007 0.004
-0.006 -0.008 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.108 0.001
0.001 0.002 0.001 0.001 4.346 0.001 0.001 8.108
-0.011 -0.016 8.108 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.108 0.001 0.002 15.136 0.003
0.003 0.004 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.855 -6.833 -0.029 -0.010 -0.116 0.006 0.001 0.043
-6.833 3.816 0.068 0.027 0.067 -0.015 -0.005 -0.023
-0.029 0.068 5.897 0.094 0.276 -1.940 -0.046 -0.121
-0.010 0.027 0.094 5.818 0.387 -0.046 -1.900 -0.162
-0.116 0.067 0.276 0.387 5.862 -0.121 -0.161 -1.910
0.006 -0.015 -1.940 -0.046 -0.121 0.662 0.019 0.048
0.001 -0.005 -0.046 -1.900 -0.161 0.019 0.646 0.064
0.043 -0.023 -0.121 -0.162 -1.910 0.048 0.064 0.649
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.42060 478.80728 520.54139 -229.06464 134.20664 5.42433
Hartree 1467.75179 1256.57735 1282.76334 -157.78447 87.97819 -7.94833
E(xc) -233.47465 -233.64043 -233.66988 -0.10037 0.24536 0.13332
Local -2864.22040 -2361.27539 -2428.41664 378.55179 -214.66166 5.62797
n-local -116.09886 -119.06727 -118.60748 -2.09521 1.22853 0.51988
augment 21.74652 22.57259 22.50888 0.65468 -0.61571 -0.26104
Kinetic 927.92430 939.85105 938.94452 9.76689 -8.53543 -3.56375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7031615 -3.9272911 -3.6883422 -0.0713333 -0.1540805 -0.0676323
in kB -5.9331214 -6.2922168 -5.9093782 -0.1142886 -0.2468643 -0.1083589
external PRESSURE = -6.0449054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.277E+01 0.229E+02 -.599E+00 -.335E+01 -.204E+02 0.165E+01 0.482E+00 -.258E+01 -.108E+01 0.638E-02 -.148E-02 0.646E-03
-.162E+03 -.173E+03 -.674E+01 0.188E+03 0.181E+03 0.270E+02 -.257E+02 -.815E+01 -.202E+02 -.129E-02 0.247E-02 -.152E-02
-.204E+02 0.165E+03 -.199E+03 0.171E+02 -.197E+03 0.209E+03 0.327E+01 0.328E+02 -.963E+01 -.135E-02 -.372E-02 0.859E-03
0.325E+02 0.175E+03 0.136E+03 -.554E+02 -.186E+03 -.150E+03 0.230E+02 0.116E+02 0.142E+02 0.998E-02 0.567E-02 -.116E-01
0.183E+03 0.105E+03 0.121E+03 -.188E+03 -.125E+03 -.148E+03 0.471E+01 0.201E+02 0.276E+02 0.154E-03 0.640E-02 0.974E-03
0.218E+02 -.163E+03 0.151E+03 -.240E+02 0.167E+03 -.156E+03 0.223E+01 -.425E+01 0.508E+01 0.504E-02 -.290E-02 -.343E-02
-.724E+02 -.102E+03 -.180E+03 0.748E+02 0.107E+03 0.185E+03 -.237E+01 -.488E+01 -.432E+01 0.183E-02 -.399E-02 -.143E-02
-.182E+03 0.111E+03 0.500E+02 0.189E+03 -.113E+03 -.506E+02 -.710E+01 0.276E+01 0.608E+00 -.201E-02 0.365E-02 0.160E-02
0.195E+03 -.534E+02 -.743E+02 -.200E+03 0.558E+02 0.777E+02 0.561E+01 -.234E+01 -.332E+01 0.117E-02 -.386E-02 0.265E-02
-.194E+02 -.750E+02 0.781E+01 0.213E+02 0.803E+02 -.695E+01 -.187E+01 -.531E+01 -.848E+00 0.705E-03 -.702E-03 -.502E-03
0.645E+02 -.328E+02 0.275E+02 -.700E+02 0.329E+02 -.278E+02 0.561E+01 -.958E-01 0.180E+00 0.157E-02 -.227E-03 -.571E-03
-.210E+02 -.452E+01 0.755E+02 0.230E+02 0.272E+01 -.805E+02 -.192E+01 0.177E+01 0.497E+01 0.308E-03 0.102E-03 0.684E-03
0.306E+02 -.634E+02 -.343E+02 -.341E+02 0.677E+02 0.345E+02 0.354E+01 -.430E+01 -.212E+00 0.429E-03 -.244E-03 -.132E-03
-.701E+02 -.352E+02 -.131E+02 0.751E+02 0.371E+02 0.115E+02 -.502E+01 -.199E+01 0.158E+01 0.371E-03 -.502E-03 -.359E-03
-.134E+02 0.143E+02 -.741E+02 0.138E+02 -.165E+02 0.792E+02 -.432E+00 0.219E+01 -.520E+01 0.408E-03 -.644E-03 -.348E-05
-.598E+02 -.217E+02 0.443E+02 0.630E+02 0.254E+02 -.473E+02 -.315E+01 -.363E+01 0.300E+01 -.109E-02 -.204E-04 0.639E-03
-.212E+02 0.679E+02 0.367E+02 0.211E+02 -.730E+02 -.394E+02 0.946E-01 0.505E+01 0.271E+01 -.276E-03 0.872E-03 0.390E-03
-.517E+02 0.300E+02 -.489E+02 0.540E+02 -.307E+02 0.542E+02 -.222E+01 0.708E+00 -.520E+01 -.679E-03 0.599E-03 -.513E-03
0.183E+02 -.538E+02 -.514E+02 -.168E+02 0.576E+02 0.549E+02 -.159E+01 -.390E+01 -.355E+01 0.648E-03 -.410E-03 0.553E-03
0.530E+02 0.413E+02 -.413E+02 -.557E+02 -.454E+02 0.442E+02 0.270E+01 0.405E+01 -.288E+01 0.652E-04 -.390E-03 0.233E-03
0.617E+02 -.323E+02 0.338E+02 -.653E+02 0.346E+02 -.375E+02 0.361E+01 -.232E+01 0.365E+01 -.493E-03 -.322E-03 -.297E-03
0.263E+02 0.408E+02 0.337E+02 -.264E+02 -.408E+02 -.337E+02 0.856E-01 -.437E-02 0.139E-01 0.987E-03 0.308E-03 0.722E-04
-----------------------------------------------------------------------------------------------
-.357E+01 -.373E+02 -.710E+01 0.249E-13 0.114E-12 -.711E-14 0.356E+01 0.373E+02 0.711E+01 0.228E-01 0.653E-03 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20864 6.35349 4.91322 -0.090807 -0.084662 -0.022518
5.83426 7.80868 4.47984 -0.003247 0.020749 0.020518
5.62679 6.14508 6.48501 0.002146 0.001932 -0.054575
5.78405 5.08687 4.00806 0.019371 0.038743 0.020104
3.61005 6.23817 4.59866 0.078248 0.017586 0.005488
5.35227 8.63084 3.41440 -0.007467 0.047554 -0.013372
6.07389 7.18248 7.36484 0.011901 0.009264 0.101439
7.14623 4.64271 3.92974 -0.072722 0.031082 0.000908
2.53688 6.82208 5.32888 0.033467 0.089655 0.055850
5.71647 9.65420 3.58291 -0.005542 -0.002695 0.010339
4.25031 8.64299 3.38763 0.030491 0.007773 -0.042978
5.73049 8.27623 2.44318 -0.003533 -0.024736 -0.039196
5.36294 8.02614 7.39865 0.044316 -0.048549 -0.019985
7.05897 7.56626 7.05382 -0.038581 0.000392 0.004641
6.15734 6.75337 8.37566 -0.012513 -0.014737 -0.078305
7.75230 5.35341 3.35082 0.039161 0.047087 -0.003063
7.12903 3.67477 3.41127 0.013549 -0.030658 -0.014110
7.57020 4.51381 4.93448 0.035181 0.000159 0.057650
2.87496 7.60299 6.03651 -0.042714 -0.084000 -0.057337
2.01073 6.03636 5.89115 -0.027473 0.009390 0.051353
1.83430 7.27851 4.61409 0.005211 -0.001295 0.021231
4.76261 4.00822 3.11305 -0.008443 -0.030033 -0.004081
-----------------------------------------------------------------------------------
total drift: 0.013530 -0.000589 0.000423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0201394485 eV
energy without entropy= -115.9638025789 energy(sigma->0) = -116.00136049
d Force = 0.3621407E-03[ 0.193E-04, 0.705E-03] d Energy = 0.3769991E-03-0.149E-04
d Force =-0.1210907E+01[-0.120E+01,-0.122E+01] d Ewald =-0.1210913E+01 0.597E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5255773E-03 (-0.5310004E-01)
number of electron 57.0000060 magnetization
augmentation part 3.0759770 magnetization
free energy = -0.116020663140E+03 energy without entropy= -0.115964325416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9522547E-03 (-0.1118354E-02)
number of electron 57.0000060 magnetization
augmentation part 3.0763258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
0.9917
free energy = -0.116021615395E+03 energy without entropy= -0.115965277728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4245934E-04 (-0.2417509E-04)
number of electron 57.0000060 magnetization
augmentation part 3.0762576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6337
0.9668 2.3007
free energy = -0.116021572936E+03 energy without entropy= -0.115965235398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6497488E-05 (-0.1645547E-04)
number of electron 57.0000060 magnetization
augmentation part 3.0762260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
2.3238 0.9549 0.9549
free energy = -0.116021566438E+03 energy without entropy= -0.115965228987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1375508E-05 (-0.3300793E-05)
number of electron 57.0000060 magnetization
augmentation part 3.0762260 magnetization
free energy = -0.116021567814E+03 energy without entropy= -0.115965230317E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6172 2 -79.7836 3 -79.7612 4 -80.2892 5 -79.7262
6 -58.8658 7 -58.8863 8 -58.9531 9 -58.9683 10 -41.1108
11 -41.1464 12 -41.1315 13 -41.1614 14 -41.0999 15 -41.1260
16 -41.2373 17 -41.1651 18 -41.2508 19 -41.2866 20 -41.1325
21 -41.1741 22 -39.1400
E-fermi : -2.7321 XC(G=0): -2.5437 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2292 2.00000
2 -24.4818 2.00000
3 -24.2786 2.00000
4 -24.1910 2.00000
5 -16.7568 2.00000
6 -16.1031 2.00000
7 -15.9994 2.00000
8 -15.9177 2.00000
9 -12.6196 2.00000
10 -11.4374 2.00000
11 -11.2695 2.00000
12 -11.1823 2.00000
13 -10.3748 2.00000
14 -10.2709 2.00000
15 -10.1247 2.00000
16 -10.1170 2.00000
17 -10.0265 2.00000
18 -9.7865 2.00000
19 -9.7334 2.00000
20 -9.6102 2.00000
21 -7.6342 2.00000
22 -7.1934 2.00000
23 -6.9112 2.00000
24 -6.6040 2.00000
25 -6.3988 2.00000
26 -6.1292 2.00000
27 -6.0385 2.00000
28 -5.7086 2.00000
29 -2.7264 0.95205
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31 0.7033 -0.00000
32 0.8540 -0.00000
33 0.9583 -0.00000
34 1.0690 -0.00000
35 1.1824 -0.00000
36 1.2365 -0.00000
37 1.8091 -0.00000
38 1.9098 -0.00000
39 2.0935 -0.00000
40 2.1875 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2296 2.00000
2 -24.4822 2.00000
3 -24.2790 2.00000
4 -24.1915 2.00000
5 -16.7565 2.00000
6 -16.1031 2.00000
7 -15.9996 2.00000
8 -15.9190 2.00000
9 -12.6192 2.00000
10 -11.4372 2.00000
11 -11.2699 2.00000
12 -11.1825 2.00000
13 -10.3758 2.00000
14 -10.2729 2.00000
15 -10.1244 2.00000
16 -10.1180 2.00000
17 -10.0256 2.00000
18 -9.7871 2.00000
19 -9.7357 2.00000
20 -9.6108 2.00000
21 -7.6367 2.00000
22 -7.1926 2.00000
23 -6.9106 2.00000
24 -6.6045 2.00000
25 -6.4005 2.00000
26 -6.1297 2.00000
27 -6.0387 2.00000
28 -5.7116 2.00000
29 -2.7287 0.97108
30 0.0165 -0.00000
31 0.1789 -0.00000
32 0.7594 -0.00000
33 1.1169 -0.00000
34 1.2853 -0.00000
35 1.3907 -0.00000
36 1.4074 -0.00000
37 1.6094 -0.00000
38 1.6860 -0.00000
39 1.7801 -0.00000
40 2.1106 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2297 2.00000
2 -24.4823 2.00000
3 -24.2790 2.00000
4 -24.1914 2.00000
5 -16.7568 2.00000
6 -16.1037 2.00000
7 -15.9995 2.00000
8 -15.9179 2.00000
9 -12.6200 2.00000
10 -11.4382 2.00000
11 -11.2701 2.00000
12 -11.1826 2.00000
13 -10.3727 2.00000
14 -10.2719 2.00000
15 -10.1259 2.00000
16 -10.1192 2.00000
17 -10.0270 2.00000
18 -9.7870 2.00000
19 -9.7340 2.00000
20 -9.6103 2.00000
21 -7.6329 2.00000
22 -7.1954 2.00000
23 -6.9107 2.00000
24 -6.6051 2.00000
25 -6.4002 2.00000
26 -6.1298 2.00000
27 -6.0392 2.00000
28 -5.7097 2.00000
29 -2.7358 1.03130
30 -0.0859 -0.00000
31 0.3083 -0.00000
32 0.9039 -0.00000
33 0.9440 -0.00000
34 1.1639 -0.00000
35 1.2638 -0.00000
36 1.4584 -0.00000
37 1.5436 -0.00000
38 1.6803 -0.00000
39 1.8409 -0.00000
40 2.2358 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2295 2.00000
2 -24.4823 2.00000
3 -24.2791 2.00000
4 -24.1914 2.00000
5 -16.7568 2.00000
6 -16.1028 2.00000
7 -16.0003 2.00000
8 -15.9179 2.00000
9 -12.6194 2.00000
10 -11.4379 2.00000
11 -11.2700 2.00000
12 -11.1841 2.00000
13 -10.3759 2.00000
14 -10.2715 2.00000
15 -10.1254 2.00000
16 -10.1138 2.00000
17 -10.0269 2.00000
18 -9.7884 2.00000
19 -9.7338 2.00000
20 -9.6118 2.00000
21 -7.6348 2.00000
22 -7.1939 2.00000
23 -6.9117 2.00000
24 -6.6041 2.00000
25 -6.4000 2.00000
26 -6.1291 2.00000
27 -6.0413 2.00000
28 -5.7089 2.00000
29 -2.7272 0.95900
30 -0.0259 -0.00000
31 0.1801 -0.00000
32 0.8557 -0.00000
33 1.0705 -0.00000
34 1.2067 -0.00000
35 1.2676 -0.00000
36 1.4391 -0.00000
37 1.5090 -0.00000
38 1.6579 -0.00000
39 1.9051 -0.00000
40 2.2437 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2297 2.00000
2 -24.4822 2.00000
3 -24.2791 2.00000
4 -24.1914 2.00000
5 -16.7563 2.00000
6 -16.1035 2.00000
7 -15.9995 2.00000
8 -15.9190 2.00000
9 -12.6192 2.00000
10 -11.4376 2.00000
11 -11.2701 2.00000
12 -11.1822 2.00000
13 -10.3730 2.00000
14 -10.2732 2.00000
15 -10.1252 2.00000
16 -10.1195 2.00000
17 -10.0256 2.00000
18 -9.7872 2.00000
19 -9.7357 2.00000
20 -9.6103 2.00000
21 -7.6345 2.00000
22 -7.1939 2.00000
23 -6.9093 2.00000
24 -6.6047 2.00000
25 -6.4015 2.00000
26 -6.1291 2.00000
27 -6.0380 2.00000
28 -5.7117 2.00000
29 -2.7374 1.04508
30 0.1931 -0.00000
31 0.2464 -0.00000
32 0.5671 -0.00000
33 0.7562 -0.00000
34 1.1220 -0.00000
35 1.3024 -0.00000
36 1.5232 -0.00000
37 1.7151 -0.00000
38 1.8402 -0.00000
39 1.9118 -0.00000
40 2.0242 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2296 2.00000
2 -24.4822 2.00000
3 -24.2790 2.00000
4 -24.1915 2.00000
5 -16.7566 2.00000
6 -16.1032 2.00000
7 -16.0002 2.00000
8 -15.9179 2.00000
9 -12.6196 2.00000
10 -11.4382 2.00000
11 -11.2700 2.00000
12 -11.1838 2.00000
13 -10.3733 2.00000
14 -10.2722 2.00000
15 -10.1257 2.00000
16 -10.1155 2.00000
17 -10.0271 2.00000
18 -9.7885 2.00000
19 -9.7337 2.00000
20 -9.6113 2.00000
21 -7.6327 2.00000
22 -7.1950 2.00000
23 -6.9106 2.00000
24 -6.6044 2.00000
25 -6.4007 2.00000
26 -6.1285 2.00000
27 -6.0404 2.00000
28 -5.7089 2.00000
29 -2.7355 1.02921
30 0.1369 -0.00000
31 0.2718 -0.00000
32 0.5420 -0.00000
33 0.7428 -0.00000
34 1.0921 -0.00000
35 1.3307 -0.00000
36 1.5382 -0.00000
37 1.7283 -0.00000
38 1.7978 -0.00000
39 1.9225 -0.00000
40 2.1158 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2296 2.00000
2 -24.4823 2.00000
3 -24.2790 2.00000
4 -24.1914 2.00000
5 -16.7563 2.00000
6 -16.1026 2.00000
7 -16.0004 2.00000
8 -15.9190 2.00000
9 -12.6186 2.00000
10 -11.4371 2.00000
11 -11.2700 2.00000
12 -11.1836 2.00000
13 -10.3763 2.00000
14 -10.2730 2.00000
15 -10.1246 2.00000
16 -10.1145 2.00000
17 -10.0257 2.00000
18 -9.7884 2.00000
19 -9.7355 2.00000
20 -9.6115 2.00000
21 -7.6367 2.00000
22 -7.1923 2.00000
23 -6.9102 2.00000
24 -6.6040 2.00000
25 -6.4010 2.00000
26 -6.1286 2.00000
27 -6.0401 2.00000
28 -5.7110 2.00000
29 -2.7288 0.97243
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31 0.3000 -0.00000
32 0.4372 -0.00000
33 0.7177 -0.00000
34 1.0003 -0.00000
35 1.4025 -0.00000
36 1.5421 -0.00000
37 1.7897 -0.00000
38 1.8649 -0.00000
39 1.9820 -0.00000
40 2.1895 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2293 2.00000
2 -24.4819 2.00000
3 -24.2786 2.00000
4 -24.1911 2.00000
5 -16.7560 2.00000
6 -16.1028 2.00000
7 -16.0001 2.00000
8 -15.9188 2.00000
9 -12.6184 2.00000
10 -11.4373 2.00000
11 -11.2698 2.00000
12 -11.1830 2.00000
13 -10.3734 2.00000
14 -10.2731 2.00000
15 -10.1245 2.00000
16 -10.1158 2.00000
17 -10.0254 2.00000
18 -9.7881 2.00000
19 -9.7351 2.00000
20 -9.6107 2.00000
21 -7.6339 2.00000
22 -7.1928 2.00000
23 -6.9085 2.00000
24 -6.6034 2.00000
25 -6.4007 2.00000
26 -6.1274 2.00000
27 -6.0388 2.00000
28 -5.7102 2.00000
29 -2.7368 1.03984
30 0.4047 -0.00000
31 0.4317 -0.00000
32 0.4672 -0.00000
33 0.7079 -0.00000
34 0.8420 -0.00000
35 0.9244 -0.00000
36 1.2544 -0.00000
37 1.3720 -0.00000
38 2.0688 -0.00000
39 2.2598 -0.00000
40 2.2839 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.012 -0.005 0.003
27.366 38.196 -0.009 -0.004 0.002 -0.016 -0.007 0.004
-0.006 -0.009 4.346 0.001 0.001 8.108 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.108 0.001
0.001 0.002 0.001 0.001 4.346 0.001 0.001 8.108
-0.012 -0.016 8.108 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.108 0.001 0.002 15.137 0.003
0.003 0.004 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.873 -6.845 -0.026 -0.016 -0.135 0.005 0.003 0.050
-6.845 3.822 0.066 0.031 0.078 -0.014 -0.006 -0.027
-0.026 0.066 5.900 0.095 0.271 -1.941 -0.047 -0.119
-0.016 0.031 0.095 5.821 0.384 -0.047 -1.902 -0.161
-0.135 0.078 0.271 0.384 5.881 -0.119 -0.160 -1.917
0.005 -0.014 -1.941 -0.047 -0.119 0.662 0.020 0.047
0.003 -0.006 -0.047 -1.902 -0.160 0.020 0.646 0.063
0.050 -0.027 -0.119 -0.161 -1.917 0.047 0.063 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.02877 476.26444 524.17408 -229.23960 132.84322 4.54494
Hartree 1467.96544 1255.07384 1285.65182 -157.73014 87.03783 -8.48140
E(xc) -233.49910 -233.66620 -233.68991 -0.10013 0.24336 0.13269
Local -2864.97751 -2357.36260 -2434.81987 378.64393 -212.41029 7.00456
n-local -116.13806 -119.12445 -118.62602 -2.08437 1.22223 0.51341
augment 21.75324 22.58393 22.50218 0.65276 -0.61168 -0.25915
Kinetic 928.13845 940.10965 938.86119 9.76355 -8.45114 -3.53173
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4812417 -3.8738637 -3.6989982 -0.0940109 -0.1264681 -0.0766748
in kB -5.5775666 -6.2066166 -5.9264511 -0.1506222 -0.2026244 -0.1228466
external PRESSURE = -5.9035448 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.241E+01 0.230E+02 -.538E+00 -.303E+01 -.205E+02 0.162E+01 0.555E+00 -.258E+01 -.108E+01 0.132E-02 -.400E-02 0.114E-02
-.161E+03 -.173E+03 -.756E+01 0.187E+03 0.182E+03 0.279E+02 -.255E+02 -.823E+01 -.203E+02 -.564E-02 0.338E-02 -.108E-02
-.202E+02 0.165E+03 -.199E+03 0.168E+02 -.197E+03 0.209E+03 0.336E+01 0.327E+02 -.963E+01 -.544E-02 -.293E-02 -.462E-03
0.326E+02 0.174E+03 0.137E+03 -.556E+02 -.186E+03 -.152E+03 0.230E+02 0.115E+02 0.144E+02 0.226E-02 0.977E-02 -.976E-02
0.183E+03 0.105E+03 0.121E+03 -.188E+03 -.125E+03 -.149E+03 0.474E+01 0.200E+02 0.277E+02 0.743E-02 0.648E-02 0.228E-02
0.214E+02 -.163E+03 0.151E+03 -.236E+02 0.167E+03 -.156E+03 0.221E+01 -.425E+01 0.509E+01 0.175E-02 -.153E-02 -.478E-02
-.725E+02 -.102E+03 -.180E+03 0.749E+02 0.107E+03 0.184E+03 -.238E+01 -.488E+01 -.435E+01 0.470E-03 -.373E-02 0.191E-02
-.182E+03 0.111E+03 0.495E+02 0.189E+03 -.114E+03 -.501E+02 -.709E+01 0.276E+01 0.577E+00 -.366E-02 0.369E-02 0.140E-02
0.195E+03 -.530E+02 -.746E+02 -.201E+03 0.554E+02 0.780E+02 0.559E+01 -.233E+01 -.336E+01 0.277E-02 -.160E-02 0.461E-02
-.194E+02 -.750E+02 0.795E+01 0.213E+02 0.803E+02 -.709E+01 -.186E+01 -.532E+01 -.838E+00 0.204E-03 -.499E-03 -.570E-03
0.645E+02 -.328E+02 0.278E+02 -.701E+02 0.329E+02 -.280E+02 0.562E+01 -.911E-01 0.195E+00 0.103E-02 -.297E-03 -.486E-03
-.212E+02 -.440E+01 0.755E+02 0.231E+02 0.258E+01 -.805E+02 -.193E+01 0.178E+01 0.497E+01 -.199E-03 0.126E-03 0.363E-03
0.306E+02 -.634E+02 -.344E+02 -.341E+02 0.677E+02 0.346E+02 0.355E+01 -.431E+01 -.213E+00 0.427E-03 -.854E-03 0.325E-03
-.702E+02 -.351E+02 -.131E+02 0.752E+02 0.371E+02 0.115E+02 -.503E+01 -.199E+01 0.159E+01 -.227E-03 -.697E-03 0.494E-03
-.135E+02 0.145E+02 -.741E+02 0.139E+02 -.168E+02 0.793E+02 -.435E+00 0.221E+01 -.521E+01 0.792E-04 -.180E-03 -.501E-03
-.599E+02 -.217E+02 0.442E+02 0.631E+02 0.253E+02 -.472E+02 -.316E+01 -.362E+01 0.299E+01 -.387E-03 0.624E-03 -.218E-03
-.213E+02 0.679E+02 0.366E+02 0.213E+02 -.729E+02 -.393E+02 0.814E-01 0.504E+01 0.270E+01 -.548E-03 -.313E-03 -.368E-03
-.516E+02 0.300E+02 -.490E+02 0.539E+02 -.307E+02 0.542E+02 -.220E+01 0.708E+00 -.520E+01 -.233E-03 0.323E-03 0.676E-03
0.184E+02 -.539E+02 -.515E+02 -.168E+02 0.577E+02 0.551E+02 -.159E+01 -.391E+01 -.357E+01 0.247E-03 -.832E-03 0.341E-03
0.529E+02 0.414E+02 -.414E+02 -.556E+02 -.455E+02 0.443E+02 0.270E+01 0.405E+01 -.288E+01 0.313E-03 0.238E-04 0.482E-03
0.618E+02 -.322E+02 0.337E+02 -.654E+02 0.345E+02 -.373E+02 0.361E+01 -.232E+01 0.363E+01 -.108E-03 -.170E-03 0.175E-03
0.263E+02 0.409E+02 0.336E+02 -.264E+02 -.409E+02 -.337E+02 0.859E-01 -.382E-02 0.148E-01 0.310E-03 0.309E-03 -.437E-04
-----------------------------------------------------------------------------------------------
-.388E+01 -.369E+02 -.713E+01 0.320E-13 -.355E-13 0.568E-13 0.388E+01 0.368E+02 0.713E+01 0.218E-02 0.708E-02 -.408E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20769 6.35463 4.91149 -0.066006 -0.060681 0.004684
5.83180 7.81113 4.48031 0.012299 0.016657 0.024237
5.62420 6.14459 6.48362 0.014328 0.012783 -0.045512
5.78465 5.09080 4.00394 -0.022049 0.043748 0.026303
3.61023 6.24150 4.59830 0.048181 -0.004850 -0.012779
5.35358 8.63063 3.41158 -0.000917 0.039609 -0.017657
6.07358 7.18072 7.36575 -0.000545 -0.036224 0.045429
7.14476 4.64532 3.93100 -0.006923 0.013974 -0.001058
2.53788 6.82141 5.33145 -0.013296 0.084078 0.027187
5.71681 9.65428 3.57802 0.001005 0.006756 0.014317
4.25260 8.64207 3.38174 0.000316 0.012433 -0.042558
5.73329 8.27365 2.44202 0.006130 -0.027892 -0.043322
5.36353 8.02339 7.40013 0.021961 -0.017822 -0.012434
7.05768 7.56339 7.05345 -0.013469 0.010653 0.001824
6.15741 6.74919 8.37424 -0.009533 -0.024350 -0.045995
7.75353 5.35530 3.35296 0.036019 0.035855 0.008948
7.12975 3.67680 3.41238 0.010538 -0.018243 -0.004851
7.56677 4.51602 4.93755 0.022695 0.005063 0.032355
2.87481 7.60137 6.03860 -0.025606 -0.055413 -0.032182
2.01305 6.03491 5.89423 -0.019982 0.005973 0.044055
1.83294 7.27791 4.61809 0.014631 -0.009767 0.034217
4.76316 4.00864 3.11504 -0.009777 -0.032342 -0.005210
-----------------------------------------------------------------------------------
total drift: 0.004391 0.000398 -0.004558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0215678138 eV
energy without entropy= -115.9652303172 energy(sigma->0) = -116.00278865
d Force = 0.1399464E-02[ 0.110E-02, 0.170E-02] d Energy = 0.1428365E-02-0.289E-04
d Force =-0.1698026E+01[-0.169E+01,-0.171E+01] d Ewald =-0.1698032E+01 0.555E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001428 1 .order -0.001399 -0.001699 -0.001100
(g-gl).g = 0.494E-02 g.g = 0.505E-02 gl.gl = 0.451E-02
g(Force) = 0.505E-02 g(Stress)= 0.000E+00 ortho = 0.591E-04
gamma = 1.09631
trial = 0.33210
opt step = 0.94208 (harmonic = 0.94208) maximal distance =0.01133131
next E = -116.022549 (d E = -0.00241)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2026835E-02 (-0.1790701E+00)
number of electron 57.0000068 magnetization
augmentation part 3.0775548 magnetization
free energy = -0.116019539603E+03 energy without entropy= -0.115963200479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3207308E-02 (-0.3771662E-02)
number of electron 57.0000068 magnetization
augmentation part 3.0783433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9896
0.9896
free energy = -0.116022746911E+03 energy without entropy= -0.115966407865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1541382E-03 (-0.8273864E-04)
number of electron 57.0000068 magnetization
augmentation part 3.0781373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6275
0.9657 2.2893
free energy = -0.116022592773E+03 energy without entropy= -0.115966253978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2790095E-04 (-0.5658815E-04)
number of electron 57.0000068 magnetization
augmentation part 3.0780163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
2.3203 0.9520 0.9520
free energy = -0.116022564872E+03 energy without entropy= -0.115966226260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1986539E-05 (-0.1137236E-04)
number of electron 57.0000068 magnetization
augmentation part 3.0780839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.4668 1.1145 1.1145 0.8283
free energy = -0.116022566859E+03 energy without entropy= -0.115966228156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3431833E-06 (-0.1786908E-05)
number of electron 57.0000068 magnetization
augmentation part 3.0780839 magnetization
free energy = -0.116022567202E+03 energy without entropy= -0.115966228509E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6134 2 -79.7762 3 -79.7515 4 -80.3077 5 -79.7340
6 -58.8589 7 -58.8819 8 -58.9552 9 -58.9667 10 -41.1138
11 -41.1520 12 -41.1309 13 -41.1848 14 -41.1181 15 -41.1494
16 -41.2235 17 -41.1539 18 -41.2335 19 -41.3013 20 -41.1278
21 -41.1597 22 -39.1436
E-fermi : -2.7324 XC(G=0): -2.5468 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2444 2.00000
2 -24.5041 2.00000
3 -24.2863 2.00000
4 -24.1802 2.00000
5 -16.7610 2.00000
6 -16.1058 2.00000
7 -16.0083 2.00000
8 -15.9181 2.00000
9 -12.6257 2.00000
10 -11.4430 2.00000
11 -11.2820 2.00000
12 -11.1831 2.00000
13 -10.3856 2.00000
14 -10.2765 2.00000
15 -10.1284 2.00000
16 -10.1181 2.00000
17 -10.0317 2.00000
18 -9.7894 2.00000
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20 -9.6146 2.00000
21 -7.6297 2.00000
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24 -6.6076 2.00000
25 -6.3968 2.00000
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29 -2.7268 0.95246
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33 0.9593 -0.00000
34 1.0678 -0.00000
35 1.1835 -0.00000
36 1.2334 -0.00000
37 1.8160 -0.00000
38 1.9083 -0.00000
39 2.0896 -0.00000
40 2.1870 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2449 2.00000
2 -24.5044 2.00000
3 -24.2867 2.00000
4 -24.1807 2.00000
5 -16.7607 2.00000
6 -16.1058 2.00000
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10 -11.4428 2.00000
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12 -11.1833 2.00000
13 -10.3866 2.00000
14 -10.2785 2.00000
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17 -10.0307 2.00000
18 -9.7900 2.00000
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20 -9.6152 2.00000
21 -7.6322 2.00000
22 -7.1898 2.00000
23 -6.9111 2.00000
24 -6.6081 2.00000
25 -6.3985 2.00000
26 -6.1342 2.00000
27 -6.0373 2.00000
28 -5.7118 2.00000
29 -2.7290 0.97146
30 0.0179 -0.00000
31 0.1801 -0.00000
32 0.7629 -0.00000
33 1.1164 -0.00000
34 1.2876 -0.00000
35 1.3906 -0.00000
36 1.4080 -0.00000
37 1.6106 -0.00000
38 1.6772 -0.00000
39 1.7775 -0.00000
40 2.1199 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2449 2.00000
2 -24.5045 2.00000
3 -24.2867 2.00000
4 -24.1806 2.00000
5 -16.7610 2.00000
6 -16.1064 2.00000
7 -16.0084 2.00000
8 -15.9183 2.00000
9 -12.6262 2.00000
10 -11.4439 2.00000
11 -11.2826 2.00000
12 -11.1834 2.00000
13 -10.3836 2.00000
14 -10.2776 2.00000
15 -10.1290 2.00000
16 -10.1208 2.00000
17 -10.0321 2.00000
18 -9.7900 2.00000
19 -9.7419 2.00000
20 -9.6148 2.00000
21 -7.6284 2.00000
22 -7.1925 2.00000
23 -6.9113 2.00000
24 -6.6087 2.00000
25 -6.3982 2.00000
26 -6.1343 2.00000
27 -6.0379 2.00000
28 -5.7098 2.00000
29 -2.7361 1.03111
30 -0.0842 -0.00000
31 0.3081 -0.00000
32 0.9070 -0.00000
33 0.9440 -0.00000
34 1.1660 -0.00000
35 1.2666 -0.00000
36 1.4604 -0.00000
37 1.5445 -0.00000
38 1.6790 -0.00000
39 1.8416 -0.00000
40 2.2342 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2448 2.00000
2 -24.5045 2.00000
3 -24.2868 2.00000
4 -24.1807 2.00000
5 -16.7610 2.00000
6 -16.1056 2.00000
7 -16.0092 2.00000
8 -15.9183 2.00000
9 -12.6255 2.00000
10 -11.4435 2.00000
11 -11.2825 2.00000
12 -11.1850 2.00000
13 -10.3867 2.00000
14 -10.2773 2.00000
15 -10.1294 2.00000
16 -10.1146 2.00000
17 -10.0320 2.00000
18 -9.7913 2.00000
19 -9.7418 2.00000
20 -9.6162 2.00000
21 -7.6303 2.00000
22 -7.1910 2.00000
23 -6.9123 2.00000
24 -6.6078 2.00000
25 -6.3980 2.00000
26 -6.1337 2.00000
27 -6.0398 2.00000
28 -5.7090 2.00000
29 -2.7276 0.95917
30 -0.0241 -0.00000
31 0.1786 -0.00000
32 0.8623 -0.00000
33 1.0739 -0.00000
34 1.2049 -0.00000
35 1.2704 -0.00000
36 1.4371 -0.00000
37 1.5075 -0.00000
38 1.6541 -0.00000
39 1.9062 -0.00000
40 2.2442 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2449 2.00000
2 -24.5044 2.00000
3 -24.2867 2.00000
4 -24.1806 2.00000
5 -16.7605 2.00000
6 -16.1062 2.00000
7 -16.0084 2.00000
8 -15.9194 2.00000
9 -12.6253 2.00000
10 -11.4432 2.00000
11 -11.2826 2.00000
12 -11.1831 2.00000
13 -10.3838 2.00000
14 -10.2789 2.00000
15 -10.1283 2.00000
16 -10.1214 2.00000
17 -10.0307 2.00000
18 -9.7901 2.00000
19 -9.7437 2.00000
20 -9.6147 2.00000
21 -7.6300 2.00000
22 -7.1910 2.00000
23 -6.9099 2.00000
24 -6.6083 2.00000
25 -6.3996 2.00000
26 -6.1336 2.00000
27 -6.0368 2.00000
28 -5.7119 2.00000
29 -2.7377 1.04484
30 0.1962 -0.00000
31 0.2470 -0.00000
32 0.5682 -0.00000
33 0.7572 -0.00000
34 1.1205 -0.00000
35 1.3047 -0.00000
36 1.5221 -0.00000
37 1.7103 -0.00000
38 1.8402 -0.00000
39 1.9121 -0.00000
40 2.0256 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2448 2.00000
2 -24.5044 2.00000
3 -24.2867 2.00000
4 -24.1807 2.00000
5 -16.7608 2.00000
6 -16.1059 2.00000
7 -16.0091 2.00000
8 -15.9182 2.00000
9 -12.6257 2.00000
10 -11.4439 2.00000
11 -11.2825 2.00000
12 -11.1847 2.00000
13 -10.3842 2.00000
14 -10.2779 2.00000
15 -10.1296 2.00000
16 -10.1165 2.00000
17 -10.0322 2.00000
18 -9.7915 2.00000
19 -9.7416 2.00000
20 -9.6157 2.00000
21 -7.6282 2.00000
22 -7.1922 2.00000
23 -6.9112 2.00000
24 -6.6080 2.00000
25 -6.3986 2.00000
26 -6.1330 2.00000
27 -6.0391 2.00000
28 -5.7091 2.00000
29 -2.7358 1.02892
30 0.1387 -0.00000
31 0.2717 -0.00000
32 0.5428 -0.00000
33 0.7414 -0.00000
34 1.0982 -0.00000
35 1.3366 -0.00000
36 1.5355 -0.00000
37 1.7289 -0.00000
38 1.7987 -0.00000
39 1.9217 -0.00000
40 2.1063 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2449 2.00000
2 -24.5045 2.00000
3 -24.2866 2.00000
4 -24.1807 2.00000
5 -16.7605 2.00000
6 -16.1054 2.00000
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10 -11.4427 2.00000
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19 -9.7435 2.00000
20 -9.6159 2.00000
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23 -6.9107 2.00000
24 -6.6077 2.00000
25 -6.3990 2.00000
26 -6.1332 2.00000
27 -6.0387 2.00000
28 -5.7112 2.00000
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35 1.3988 -0.00000
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37 1.7921 -0.00000
38 1.8683 -0.00000
39 1.9816 -0.00000
40 2.1882 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2446 2.00000
2 -24.5041 2.00000
3 -24.2863 2.00000
4 -24.1803 2.00000
5 -16.7602 2.00000
6 -16.1055 2.00000
7 -16.0090 2.00000
8 -15.9191 2.00000
9 -12.6245 2.00000
10 -11.4429 2.00000
11 -11.2823 2.00000
12 -11.1839 2.00000
13 -10.3842 2.00000
14 -10.2788 2.00000
15 -10.1285 2.00000
16 -10.1168 2.00000
17 -10.0305 2.00000
18 -9.7911 2.00000
19 -9.7430 2.00000
20 -9.6152 2.00000
21 -7.6294 2.00000
22 -7.1899 2.00000
23 -6.9090 2.00000
24 -6.6071 2.00000
25 -6.3987 2.00000
26 -6.1319 2.00000
27 -6.0374 2.00000
28 -5.7104 2.00000
29 -2.7371 1.03946
30 0.4053 -0.00000
31 0.4319 -0.00000
32 0.4751 -0.00000
33 0.7068 -0.00000
34 0.8408 -0.00000
35 0.9239 -0.00000
36 1.2518 -0.00000
37 1.3654 -0.00000
38 2.0696 -0.00000
39 2.2675 -0.00000
40 2.2818 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.002 -0.012 -0.006 0.003
27.366 38.196 -0.009 -0.004 0.002 -0.017 -0.008 0.004
-0.006 -0.009 4.346 0.001 0.001 8.109 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.109 0.002
0.002 0.002 0.001 0.001 4.346 0.001 0.002 8.109
-0.012 -0.017 8.109 0.001 0.001 15.137 0.002 0.002
-0.006 -0.008 0.001 8.109 0.002 0.002 15.137 0.003
0.003 0.004 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.913 -6.868 -0.024 -0.025 -0.173 0.004 0.006 0.065
-6.868 3.836 0.065 0.037 0.101 -0.014 -0.009 -0.036
-0.024 0.065 5.903 0.099 0.260 -1.942 -0.049 -0.115
-0.025 0.037 0.099 5.830 0.379 -0.049 -1.905 -0.159
-0.173 0.101 0.260 0.379 5.917 -0.115 -0.158 -1.931
0.004 -0.014 -1.942 -0.049 -0.115 0.663 0.020 0.046
0.006 -0.009 -0.049 -1.905 -0.158 0.020 0.648 0.063
0.065 -0.036 -0.115 -0.159 -1.931 0.046 0.063 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.09220 471.58778 530.84806 -229.55216 130.31306 2.92223
Hartree 1468.32123 1252.29118 1290.94747 -157.62897 85.30786 -9.46725
E(xc) -233.54367 -233.71297 -233.72608 -0.09969 0.23968 0.13150
Local -2866.28546 -2350.14351 -2446.57208 378.80578 -208.25495 9.54925
n-local -116.19481 -119.21850 -118.65784 -2.07012 1.21469 0.50015
augment 21.76473 22.60366 22.48884 0.64927 -0.60438 -0.25552
Kinetic 928.52513 940.57759 938.70022 9.75951 -8.30046 -3.47065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0731072 -3.7672461 -3.7238658 -0.1363671 -0.0844988 -0.0902768
in kB -4.9236627 -6.0357963 -5.9662934 -0.2184842 -0.1353821 -0.1446394
external PRESSURE = -5.6419174 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.174E+01 0.233E+02 -.423E+00 -.245E+01 -.208E+02 0.155E+01 0.701E+00 -.259E+01 -.107E+01 0.832E-03 -.133E-02 0.164E-02
-.161E+03 -.175E+03 -.906E+01 0.186E+03 0.183E+03 0.297E+02 -.253E+02 -.837E+01 -.206E+02 -.635E-02 0.249E-02 0.222E-02
-.197E+02 0.165E+03 -.199E+03 0.163E+02 -.197E+03 0.209E+03 0.353E+01 0.325E+02 -.964E+01 -.718E-02 -.338E-02 -.154E-02
0.327E+02 0.173E+03 0.139E+03 -.558E+02 -.184E+03 -.154E+03 0.230E+02 0.112E+02 0.148E+02 0.522E-02 0.112E-01 -.114E-01
0.184E+03 0.104E+03 0.122E+03 -.189E+03 -.124E+03 -.150E+03 0.478E+01 0.196E+02 0.278E+02 0.680E-02 0.796E-02 0.236E-02
0.205E+02 -.162E+03 0.152E+03 -.227E+02 0.167E+03 -.157E+03 0.219E+01 -.424E+01 0.510E+01 0.318E-02 -.421E-02 -.297E-02
-.728E+02 -.101E+03 -.180E+03 0.751E+02 0.106E+03 0.184E+03 -.239E+01 -.489E+01 -.440E+01 0.575E-03 -.371E-02 0.299E-02
-.183E+03 0.112E+03 0.487E+02 0.190E+03 -.115E+03 -.492E+02 -.707E+01 0.277E+01 0.520E+00 -.152E-02 0.405E-02 0.177E-02
0.196E+03 -.523E+02 -.753E+02 -.201E+03 0.547E+02 0.787E+02 0.556E+01 -.232E+01 -.343E+01 0.360E-02 -.255E-02 0.552E-02
-.194E+02 -.751E+02 0.819E+01 0.212E+02 0.804E+02 -.735E+01 -.186E+01 -.534E+01 -.819E+00 0.439E-03 -.189E-03 -.633E-03
0.646E+02 -.327E+02 0.282E+02 -.703E+02 0.328E+02 -.284E+02 0.565E+01 -.827E-01 0.225E+00 0.609E-03 -.514E-03 -.729E-03
-.215E+02 -.417E+01 0.754E+02 0.234E+02 0.233E+01 -.804E+02 -.194E+01 0.181E+01 0.496E+01 0.256E-04 -.257E-03 -.517E-04
0.306E+02 -.635E+02 -.345E+02 -.342E+02 0.679E+02 0.347E+02 0.358E+01 -.434E+01 -.216E+00 0.340E-03 -.105E-02 0.518E-03
-.703E+02 -.350E+02 -.130E+02 0.754E+02 0.370E+02 0.113E+02 -.505E+01 -.199E+01 0.162E+01 -.271E-03 -.928E-03 0.605E-03
-.136E+02 0.149E+02 -.741E+02 0.140E+02 -.172E+02 0.794E+02 -.442E+00 0.225E+01 -.522E+01 0.174E-04 -.374E-03 -.465E-03
-.602E+02 -.215E+02 0.440E+02 0.634E+02 0.251E+02 -.469E+02 -.317E+01 -.360E+01 0.297E+01 -.514E-03 0.523E-03 0.513E-04
-.215E+02 0.679E+02 0.365E+02 0.215E+02 -.729E+02 -.392E+02 0.572E-01 0.503E+01 0.270E+01 -.496E-03 0.496E-04 -.288E-03
-.514E+02 0.301E+02 -.491E+02 0.536E+02 -.308E+02 0.543E+02 -.217E+01 0.709E+00 -.518E+01 -.474E-03 0.615E-03 0.543E-03
0.184E+02 -.539E+02 -.517E+02 -.168E+02 0.578E+02 0.553E+02 -.159E+01 -.394E+01 -.359E+01 0.213E-03 -.110E-02 0.656E-03
0.528E+02 0.416E+02 -.414E+02 -.555E+02 -.456E+02 0.444E+02 0.268E+01 0.405E+01 -.288E+01 0.512E-03 -.693E-04 0.767E-03
0.619E+02 -.321E+02 0.334E+02 -.655E+02 0.344E+02 -.370E+02 0.362E+01 -.231E+01 0.361E+01 -.155E-03 -.304E-03 0.375E-03
0.264E+02 0.411E+02 0.335E+02 -.265E+02 -.411E+02 -.335E+02 0.862E-01 -.288E-02 0.162E-01 -.125E-03 0.667E-04 -.441E-03
-----------------------------------------------------------------------------------------------
-.449E+01 -.360E+02 -.719E+01 -.817E-13 -.163E-12 0.213E-13 0.450E+01 0.360E+02 0.719E+01 0.527E-02 0.699E-02 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20595 6.35673 4.90832 -0.009315 -0.017723 0.060705
5.82730 7.81564 4.48117 0.042024 0.011039 0.031494
5.61943 6.14369 6.48107 0.033899 0.031815 -0.028958
5.78575 5.09800 3.99638 -0.099346 0.051906 0.040389
3.61056 6.24762 4.59763 -0.007179 -0.044104 -0.044859
5.35599 8.63025 3.40639 0.013159 0.024333 -0.025455
6.07299 7.17748 7.36742 -0.021724 -0.118430 -0.055979
7.14208 4.65011 3.93331 0.116985 -0.019115 -0.006925
2.53973 6.82018 5.33615 -0.099918 0.072977 -0.025684
5.71743 9.65443 3.56903 0.011463 0.023316 0.020395
4.25682 8.64037 3.37092 -0.055140 0.020890 -0.042894
5.73842 8.26890 2.43990 0.022354 -0.033253 -0.050552
5.36460 8.01832 7.40284 -0.020125 0.038902 0.000923
7.05532 7.55813 7.05275 0.030550 0.029226 -0.003873
6.15754 6.74150 8.37165 -0.005279 -0.041689 0.011356
7.75578 5.35878 3.35691 0.029716 0.016610 0.029540
7.13109 3.68053 3.41443 0.003432 0.003329 0.010784
7.56048 4.52008 4.94317 -0.000732 0.014254 -0.013235
2.87452 7.59841 6.04243 0.004704 -0.002817 0.013250
2.01731 6.03224 5.89989 -0.007155 0.000136 0.030197
1.83043 7.27682 4.62542 0.031171 -0.025274 0.057463
4.76417 4.00942 3.11868 -0.013543 -0.036328 -0.008082
-----------------------------------------------------------------------------------
total drift: 0.012775 -0.001899 0.002784
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0225672017 eV
energy without entropy= -115.9662285085 energy(sigma->0) = -116.00378764
d Force = 0.9775513E-03[-0.654E-04, 0.202E-02] d Energy = 0.9993879E-03-0.218E-04
d Force =-0.3060747E+01[-0.302E+01,-0.310E+01] d Ewald =-0.3060781E+01 0.342E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1512791E-03 (-0.7725194E-01)
number of electron 57.0000059 magnetization
augmentation part 3.0779716 magnetization
free energy = -0.116022718138E+03 energy without entropy= -0.115966379152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1342970E-02 (-0.1603273E-02)
number of electron 57.0000059 magnetization
augmentation part 3.0781230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
1.0094
free energy = -0.116024061108E+03 energy without entropy= -0.115967722158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.7801038E-04 (-0.3495151E-04)
number of electron 57.0000059 magnetization
augmentation part 3.0780707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
0.9652 2.3781
free energy = -0.116023983097E+03 energy without entropy= -0.115967644087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1296190E-04 (-0.2755302E-04)
number of electron 57.0000059 magnetization
augmentation part 3.0780448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
2.3299 0.9343 0.9343
free energy = -0.116023970136E+03 energy without entropy= -0.115967631197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.8078391E-06 (-0.5607854E-05)
number of electron 57.0000059 magnetization
augmentation part 3.0780448 magnetization
free energy = -0.116023969328E+03 energy without entropy= -0.115967630437E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6031 2 -79.7642 3 -79.7557 4 -80.3072 5 -79.7296
6 -58.8543 7 -58.8835 8 -58.9630 9 -58.9631 10 -41.1144
11 -41.1438 12 -41.1231 13 -41.1766 14 -41.1127 15 -41.1572
16 -41.2312 17 -41.1587 18 -41.2392 19 -41.3142 20 -41.1215
21 -41.1834 22 -39.1446
E-fermi : -2.7321 XC(G=0): -2.5526 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2412 2.00000
2 -24.4956 2.00000
3 -24.2795 2.00000
4 -24.1779 2.00000
5 -16.7630 2.00000
6 -16.1057 2.00000
7 -16.0060 2.00000
8 -15.9262 2.00000
9 -12.6227 2.00000
10 -11.4398 2.00000
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12 -11.1841 2.00000
13 -10.3829 2.00000
14 -10.2752 2.00000
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21 -7.6387 2.00000
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29 -2.7265 0.95256
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34 1.0651 -0.00000
35 1.1822 -0.00000
36 1.2286 -0.00000
37 1.8157 -0.00000
38 1.9048 -0.00000
39 2.0810 -0.00000
40 2.1843 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4959 2.00000
3 -24.2799 2.00000
4 -24.1783 2.00000
5 -16.7627 2.00000
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14 -10.2771 2.00000
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22 -7.1889 2.00000
23 -6.9147 2.00000
24 -6.6113 2.00000
25 -6.3998 2.00000
26 -6.1340 2.00000
27 -6.0343 2.00000
28 -5.7107 2.00000
29 -2.7287 0.97154
30 0.0146 -0.00000
31 0.1803 -0.00000
32 0.7658 -0.00000
33 1.1115 -0.00000
34 1.2873 -0.00000
35 1.3865 -0.00000
36 1.4077 -0.00000
37 1.6056 -0.00000
38 1.6709 -0.00000
39 1.7717 -0.00000
40 2.1195 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2417 2.00000
2 -24.4960 2.00000
3 -24.2799 2.00000
4 -24.1782 2.00000
5 -16.7630 2.00000
6 -16.1063 2.00000
7 -16.0061 2.00000
8 -15.9264 2.00000
9 -12.6231 2.00000
10 -11.4407 2.00000
11 -11.2783 2.00000
12 -11.1844 2.00000
13 -10.3810 2.00000
14 -10.2762 2.00000
15 -10.1265 2.00000
16 -10.1192 2.00000
17 -10.0326 2.00000
18 -9.7827 2.00000
19 -9.7406 2.00000
20 -9.6160 2.00000
21 -7.6374 2.00000
22 -7.1915 2.00000
23 -6.9150 2.00000
24 -6.6119 2.00000
25 -6.3995 2.00000
26 -6.1340 2.00000
27 -6.0349 2.00000
28 -5.7088 2.00000
29 -2.7357 1.03109
30 -0.0841 -0.00000
31 0.3023 -0.00000
32 0.9073 -0.00000
33 0.9429 -0.00000
34 1.1657 -0.00000
35 1.2646 -0.00000
36 1.4581 -0.00000
37 1.5410 -0.00000
38 1.6756 -0.00000
39 1.8396 -0.00000
40 2.2350 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2415 2.00000
2 -24.4960 2.00000
3 -24.2800 2.00000
4 -24.1783 2.00000
5 -16.7631 2.00000
6 -16.1054 2.00000
7 -16.0069 2.00000
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9 -12.6225 2.00000
10 -11.4403 2.00000
11 -11.2783 2.00000
12 -11.1860 2.00000
13 -10.3839 2.00000
14 -10.2760 2.00000
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16 -10.1135 2.00000
17 -10.0324 2.00000
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21 -7.6393 2.00000
22 -7.1901 2.00000
23 -6.9160 2.00000
24 -6.6109 2.00000
25 -6.3992 2.00000
26 -6.1335 2.00000
27 -6.0367 2.00000
28 -5.7080 2.00000
29 -2.7272 0.95917
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33 1.0757 -0.00000
34 1.2043 -0.00000
35 1.2696 -0.00000
36 1.4316 -0.00000
37 1.5061 -0.00000
38 1.6495 -0.00000
39 1.9037 -0.00000
40 2.2393 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2417 2.00000
2 -24.4959 2.00000
3 -24.2800 2.00000
4 -24.1782 2.00000
5 -16.7626 2.00000
6 -16.1060 2.00000
7 -16.0061 2.00000
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10 -11.4401 2.00000
11 -11.2783 2.00000
12 -11.1841 2.00000
13 -10.3812 2.00000
14 -10.2776 2.00000
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21 -7.6389 2.00000
22 -7.1901 2.00000
23 -6.9135 2.00000
24 -6.6115 2.00000
25 -6.4009 2.00000
26 -6.1334 2.00000
27 -6.0338 2.00000
28 -5.7108 2.00000
29 -2.7374 1.04480
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31 0.2460 -0.00000
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33 0.7554 -0.00000
34 1.1192 -0.00000
35 1.3026 -0.00000
36 1.5198 -0.00000
37 1.7079 -0.00000
38 1.8395 -0.00000
39 1.9048 -0.00000
40 2.0218 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2416 2.00000
2 -24.4959 2.00000
3 -24.2799 2.00000
4 -24.1783 2.00000
5 -16.7629 2.00000
6 -16.1057 2.00000
7 -16.0069 2.00000
8 -15.9264 2.00000
9 -12.6227 2.00000
10 -11.4407 2.00000
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12 -11.1857 2.00000
13 -10.3815 2.00000
14 -10.2767 2.00000
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16 -10.1152 2.00000
17 -10.0326 2.00000
18 -9.7843 2.00000
19 -9.7403 2.00000
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21 -7.6372 2.00000
22 -7.1912 2.00000
23 -6.9149 2.00000
24 -6.6112 2.00000
25 -6.3999 2.00000
26 -6.1327 2.00000
27 -6.0360 2.00000
28 -5.7080 2.00000
29 -2.7355 1.02889
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31 0.2713 -0.00000
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36 1.5343 -0.00000
37 1.7244 -0.00000
38 1.7975 -0.00000
39 1.9169 -0.00000
40 2.1014 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2416 2.00000
2 -24.4960 2.00000
3 -24.2798 2.00000
4 -24.1783 2.00000
5 -16.7625 2.00000
6 -16.1052 2.00000
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19 -9.7423 2.00000
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24 -6.6108 2.00000
25 -6.4003 2.00000
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40 2.1830 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2413 2.00000
2 -24.4956 2.00000
3 -24.2795 2.00000
4 -24.1780 2.00000
5 -16.7623 2.00000
6 -16.1053 2.00000
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8 -15.9273 2.00000
9 -12.6214 2.00000
10 -11.4397 2.00000
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13 -10.3815 2.00000
14 -10.2776 2.00000
15 -10.1255 2.00000
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18 -9.7838 2.00000
19 -9.7418 2.00000
20 -9.6163 2.00000
21 -7.6384 2.00000
22 -7.1890 2.00000
23 -6.9127 2.00000
24 -6.6102 2.00000
25 -6.4000 2.00000
26 -6.1317 2.00000
27 -6.0344 2.00000
28 -5.7092 2.00000
29 -2.7367 1.03939
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36 1.2448 -0.00000
37 1.3584 -0.00000
38 2.0668 -0.00000
39 2.2665 -0.00000
40 2.2794 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.007 -0.003 0.002 -0.012 -0.005 0.003
27.365 38.194 -0.009 -0.004 0.002 -0.017 -0.008 0.004
-0.007 -0.009 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.346 0.001 0.001 8.109 0.002
0.002 0.002 0.000 0.001 4.347 0.001 0.002 8.109
-0.012 -0.017 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.008 0.001 8.109 0.002 0.002 15.137 0.003
0.003 0.004 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.953 -6.892 -0.040 -0.023 -0.186 0.010 0.006 0.071
-6.892 3.849 0.074 0.035 0.108 -0.017 -0.008 -0.039
-0.040 0.074 5.905 0.109 0.250 -1.943 -0.052 -0.111
-0.023 0.035 0.109 5.856 0.382 -0.052 -1.915 -0.160
-0.186 0.108 0.250 0.382 5.940 -0.111 -0.160 -1.939
0.010 -0.017 -1.943 -0.052 -0.111 0.663 0.022 0.044
0.006 -0.008 -0.052 -1.915 -0.160 0.022 0.652 0.063
0.071 -0.039 -0.111 -0.160 -1.939 0.044 0.063 0.660
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.62537 468.08986 535.83347 -229.04896 129.41176 3.09953
Hartree 1468.53596 1250.02298 1294.11679 -157.40990 84.39156 -9.77157
E(xc) -233.55652 -233.72125 -233.72859 -0.09598 0.23818 0.13239
Local -2866.22011 -2344.53595 -2454.41026 378.15918 -206.42762 9.82459
n-local -116.14515 -119.25264 -118.59819 -2.09201 1.23021 0.49752
augment 21.76834 22.61638 22.47112 0.64657 -0.60275 -0.25857
Kinetic 928.68570 940.79307 938.40754 9.72925 -8.25595 -3.51718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0588790 -3.7400230 -3.6605802 -0.1118489 -0.0146060 0.0067174
in kB -4.9008666 -5.9921801 -5.8648986 -0.1792017 -0.0234014 0.0107625
external PRESSURE = -5.5859817 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.156E+01 0.232E+02 -.438E+00 -.231E+01 -.207E+02 0.155E+01 0.756E+00 -.249E+01 -.108E+01 0.169E-02 -.819E-02 0.420E-02
-.160E+03 -.176E+03 -.988E+01 0.185E+03 0.184E+03 0.307E+02 -.251E+02 -.847E+01 -.208E+02 -.215E-02 -.125E-02 0.524E-02
-.194E+02 0.165E+03 -.199E+03 0.159E+02 -.197E+03 0.209E+03 0.363E+01 0.325E+02 -.955E+01 -.435E-02 -.689E-02 -.358E-02
0.321E+02 0.173E+03 0.141E+03 -.549E+02 -.184E+03 -.156E+03 0.229E+02 0.111E+02 0.151E+02 -.758E-02 0.170E-01 -.623E-02
0.185E+03 0.103E+03 0.122E+03 -.190E+03 -.123E+03 -.150E+03 0.486E+01 0.195E+02 0.279E+02 0.489E-02 0.236E-02 0.215E-02
0.200E+02 -.162E+03 0.152E+03 -.222E+02 0.166E+03 -.157E+03 0.215E+01 -.424E+01 0.511E+01 0.222E-02 -.109E-02 -.593E-02
-.730E+02 -.101E+03 -.180E+03 0.754E+02 0.105E+03 0.185E+03 -.240E+01 -.485E+01 -.444E+01 -.170E-03 -.101E-01 0.900E-03
-.182E+03 0.112E+03 0.482E+02 0.190E+03 -.115E+03 -.487E+02 -.708E+01 0.279E+01 0.490E+00 0.106E-02 0.305E-02 0.291E-02
0.195E+03 -.518E+02 -.755E+02 -.201E+03 0.541E+02 0.789E+02 0.558E+01 -.235E+01 -.341E+01 -.140E-02 -.134E-02 0.516E-02
-.194E+02 -.751E+02 0.831E+01 0.212E+02 0.805E+02 -.748E+01 -.185E+01 -.534E+01 -.813E+00 0.648E-03 0.769E-03 -.564E-03
0.645E+02 -.326E+02 0.284E+02 -.702E+02 0.327E+02 -.287E+02 0.564E+01 -.762E-01 0.245E+00 -.506E-03 -.206E-03 -.632E-03
-.216E+02 -.399E+01 0.753E+02 0.236E+02 0.214E+01 -.803E+02 -.194E+01 0.182E+01 0.494E+01 0.263E-03 -.234E-03 -.775E-03
0.305E+02 -.635E+02 -.346E+02 -.341E+02 0.679E+02 0.348E+02 0.357E+01 -.434E+01 -.223E+00 -.373E-03 -.885E-03 0.570E-03
-.703E+02 -.350E+02 -.130E+02 0.753E+02 0.370E+02 0.114E+02 -.504E+01 -.200E+01 0.162E+01 0.704E-03 -.136E-02 0.380E-03
-.136E+02 0.151E+02 -.741E+02 0.141E+02 -.174E+02 0.794E+02 -.447E+00 0.227E+01 -.523E+01 0.882E-04 -.129E-02 -.156E-03
-.603E+02 -.215E+02 0.438E+02 0.635E+02 0.251E+02 -.468E+02 -.318E+01 -.360E+01 0.297E+01 0.595E-03 0.480E-03 -.301E-03
-.216E+02 0.679E+02 0.364E+02 0.215E+02 -.729E+02 -.391E+02 0.538E-01 0.503E+01 0.269E+01 0.231E-03 -.829E-03 -.542E-03
-.512E+02 0.302E+02 -.492E+02 0.534E+02 -.309E+02 0.544E+02 -.215E+01 0.708E+00 -.519E+01 0.507E-03 0.190E-03 0.133E-02
0.184E+02 -.539E+02 -.519E+02 -.168E+02 0.579E+02 0.555E+02 -.160E+01 -.395E+01 -.361E+01 -.742E-03 -.147E-02 0.198E-03
0.526E+02 0.417E+02 -.415E+02 -.553E+02 -.457E+02 0.444E+02 0.266E+01 0.404E+01 -.288E+01 0.334E-04 0.389E-03 0.319E-03
0.621E+02 -.321E+02 0.333E+02 -.658E+02 0.345E+02 -.369E+02 0.366E+01 -.232E+01 0.362E+01 -.143E-03 -.692E-03 0.923E-03
0.263E+02 0.412E+02 0.334E+02 -.264E+02 -.413E+02 -.334E+02 0.861E-01 -.290E-02 0.168E-01 0.126E-03 0.257E-03 -.798E-04
-----------------------------------------------------------------------------------------------
-.472E+01 -.356E+02 -.742E+01 -.853E-13 -.213E-13 -.853E-13 0.472E+01 0.357E+02 0.742E+01 -.433E-02 -.113E-01 0.549E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20464 6.35779 4.90735 0.007502 0.056106 0.040457
5.82511 7.81880 4.48231 0.036299 0.012125 0.017444
5.61692 6.14368 6.47886 0.038913 0.001045 -0.006912
5.78465 5.10370 3.99214 -0.028157 -0.012590 0.019498
3.61065 6.25083 4.59637 -0.087560 -0.036163 -0.031494
5.35782 8.63045 3.40251 0.002019 -0.011106 -0.021580
6.07221 7.17319 7.36749 -0.017312 -0.059135 -0.075801
7.14246 4.65291 3.93470 0.070351 -0.007228 -0.005345
2.53911 6.82071 5.33877 -0.048171 -0.024915 -0.001747
5.71805 9.65495 3.56350 0.017894 0.029588 0.018695
4.25858 8.63964 3.36303 -0.050130 0.024202 -0.038908
5.74221 8.26517 2.43757 0.025948 -0.024670 -0.030443
5.36494 8.01571 7.40465 -0.011069 0.023820 0.007310
7.05433 7.55520 7.05222 0.023626 0.019782 0.003146
6.15752 6.73568 8.37016 -0.004055 -0.052296 0.031213
7.75780 5.36138 3.36004 0.033105 0.015181 0.032212
7.13203 3.68305 3.41598 -0.000581 0.011202 0.015040
7.55633 4.52301 4.94663 -0.004050 0.016828 -0.021857
2.87442 7.59641 6.04520 0.020381 0.034944 0.037074
2.01998 6.03049 5.90417 0.004939 0.015780 0.007563
1.82935 7.27564 4.63130 -0.016077 0.004276 0.012257
4.76458 4.00926 3.12093 -0.013815 -0.036775 -0.007822
-----------------------------------------------------------------------------------
total drift: 0.002398 -0.008569 0.000487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0239693277 eV
energy without entropy= -115.9676304373 energy(sigma->0) = -116.00518970
d Force = 0.1394259E-02[ 0.929E-03, 0.186E-02] d Energy = 0.1402126E-02-0.787E-05
d Force =-0.1020641E+01[-0.100E+01,-0.104E+01] d Ewald =-0.1020635E+01-0.604E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001402 1 .order -0.001394 -0.001859 -0.000929
(g-gl).g = 0.533E-02 g.g = 0.500E-02 gl.gl = 0.505E-02
g(Force) = 0.500E-02 g(Stress)= 0.000E+00 ortho =-0.107E-03
gamma = 1.05462
trial = 0.38035
opt step = 0.76049 (harmonic = 0.76049) maximal distance =0.01175492
next E = -116.024426 (d E = -0.00186)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8102283E-03 (-0.7711896E-01)
number of electron 57.0000042 magnetization
augmentation part 3.0779165 magnetization
free energy = -0.116023159907E+03 energy without entropy= -0.115966820683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1352932E-02 (-0.1609516E-02)
number of electron 57.0000042 magnetization
augmentation part 3.0780759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
1.0026
free energy = -0.116024512839E+03 energy without entropy= -0.115968173659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8124211E-04 (-0.3524659E-04)
number of electron 57.0000042 magnetization
augmentation part 3.0780191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
0.9622 2.3753
free energy = -0.116024431597E+03 energy without entropy= -0.115968092352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1427434E-04 (-0.2842950E-04)
number of electron 57.0000042 magnetization
augmentation part 3.0779941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4011
2.3178 0.9427 0.9427
free energy = -0.116024417323E+03 energy without entropy= -0.115968078153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1026769E-05 (-0.5861011E-05)
number of electron 57.0000042 magnetization
augmentation part 3.0779941 magnetization
free energy = -0.116024416296E+03 energy without entropy= -0.115968077177E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5927 2 -79.7494 3 -79.7610 4 -80.3081 5 -79.7246
6 -58.8486 7 -58.8841 8 -58.9695 9 -58.9604 10 -41.1140
11 -41.1345 12 -41.1139 13 -41.1679 14 -41.1068 15 -41.1647
16 -41.2393 17 -41.1638 18 -41.2454 19 -41.3271 20 -41.1149
21 -41.2077 22 -39.1454
E-fermi : -2.7317 XC(G=0): -2.5555 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2378 2.00000
2 -24.4873 2.00000
3 -24.2740 2.00000
4 -24.1720 2.00000
5 -16.7650 2.00000
6 -16.1055 2.00000
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8 -15.9344 2.00000
9 -12.6193 2.00000
10 -11.4366 2.00000
11 -11.2732 2.00000
12 -11.1842 2.00000
13 -10.3803 2.00000
14 -10.2735 2.00000
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23 -6.9188 2.00000
24 -6.6139 2.00000
25 -6.3992 2.00000
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29 -2.7261 0.95266
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33 0.9593 -0.00000
34 1.0635 -0.00000
35 1.1822 -0.00000
36 1.2263 -0.00000
37 1.8164 -0.00000
38 1.9024 -0.00000
39 2.0752 -0.00000
40 2.1831 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2382 2.00000
2 -24.4877 2.00000
3 -24.2745 2.00000
4 -24.1725 2.00000
5 -16.7647 2.00000
6 -16.1056 2.00000
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14 -10.2755 2.00000
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16 -10.1148 2.00000
17 -10.0311 2.00000
18 -9.7745 2.00000
19 -9.7410 2.00000
20 -9.6167 2.00000
21 -7.6501 2.00000
22 -7.1876 2.00000
23 -6.9181 2.00000
24 -6.6144 2.00000
25 -6.4010 2.00000
26 -6.1329 2.00000
27 -6.0307 2.00000
28 -5.7091 2.00000
29 -2.7284 0.97161
30 0.0127 -0.00000
31 0.1821 -0.00000
32 0.7689 -0.00000
33 1.1076 -0.00000
34 1.2876 -0.00000
35 1.3841 -0.00000
36 1.4079 -0.00000
37 1.6035 -0.00000
38 1.6671 -0.00000
39 1.7696 -0.00000
40 2.1200 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2383 2.00000
2 -24.4878 2.00000
3 -24.2744 2.00000
4 -24.1724 2.00000
5 -16.7650 2.00000
6 -16.1061 2.00000
7 -16.0024 2.00000
8 -15.9346 2.00000
9 -12.6197 2.00000
10 -11.4375 2.00000
11 -11.2738 2.00000
12 -11.1845 2.00000
13 -10.3785 2.00000
14 -10.2746 2.00000
15 -10.1250 2.00000
16 -10.1157 2.00000
17 -10.0326 2.00000
18 -9.7746 2.00000
19 -9.7391 2.00000
20 -9.6161 2.00000
21 -7.6465 2.00000
22 -7.1902 2.00000
23 -6.9184 2.00000
24 -6.6150 2.00000
25 -6.4007 2.00000
26 -6.1329 2.00000
27 -6.0313 2.00000
28 -5.7072 2.00000
29 -2.7354 1.03105
30 -0.0829 -0.00000
31 0.2989 -0.00000
32 0.9076 -0.00000
33 0.9430 -0.00000
34 1.1663 -0.00000
35 1.2639 -0.00000
36 1.4573 -0.00000
37 1.5399 -0.00000
38 1.6741 -0.00000
39 1.8394 -0.00000
40 2.2367 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2382 2.00000
2 -24.4878 2.00000
3 -24.2745 2.00000
4 -24.1725 2.00000
5 -16.7650 2.00000
6 -16.1053 2.00000
7 -16.0032 2.00000
8 -15.9346 2.00000
9 -12.6191 2.00000
10 -11.4370 2.00000
11 -11.2737 2.00000
12 -11.1861 2.00000
13 -10.3813 2.00000
14 -10.2744 2.00000
15 -10.1240 2.00000
16 -10.1109 2.00000
17 -10.0324 2.00000
18 -9.7760 2.00000
19 -9.7390 2.00000
20 -9.6174 2.00000
21 -7.6483 2.00000
22 -7.1888 2.00000
23 -6.9196 2.00000
24 -6.6141 2.00000
25 -6.4004 2.00000
26 -6.1324 2.00000
27 -6.0331 2.00000
28 -5.7064 2.00000
29 -2.7269 0.95918
30 -0.0271 -0.00000
31 0.1751 -0.00000
32 0.8616 -0.00000
33 1.0783 -0.00000
34 1.2043 -0.00000
35 1.2702 -0.00000
36 1.4282 -0.00000
37 1.5055 -0.00000
38 1.6477 -0.00000
39 1.9028 -0.00000
40 2.2355 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2383 2.00000
2 -24.4877 2.00000
3 -24.2745 2.00000
4 -24.1724 2.00000
5 -16.7645 2.00000
6 -16.1059 2.00000
7 -16.0024 2.00000
8 -15.9357 2.00000
9 -12.6188 2.00000
10 -11.4369 2.00000
11 -11.2737 2.00000
12 -11.1842 2.00000
13 -10.3787 2.00000
14 -10.2759 2.00000
15 -10.1245 2.00000
16 -10.1159 2.00000
17 -10.0312 2.00000
18 -9.7748 2.00000
19 -9.7409 2.00000
20 -9.6161 2.00000
21 -7.6480 2.00000
22 -7.1888 2.00000
23 -6.9169 2.00000
24 -6.6147 2.00000
25 -6.4021 2.00000
26 -6.1322 2.00000
27 -6.0302 2.00000
28 -5.7091 2.00000
29 -2.7370 1.04474
30 0.1986 -0.00000
31 0.2468 -0.00000
32 0.5580 -0.00000
33 0.7555 -0.00000
34 1.1191 -0.00000
35 1.3015 -0.00000
36 1.5183 -0.00000
37 1.7066 -0.00000
38 1.8398 -0.00000
39 1.9002 -0.00000
40 2.0193 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2382 2.00000
2 -24.4877 2.00000
3 -24.2744 2.00000
4 -24.1725 2.00000
5 -16.7648 2.00000
6 -16.1055 2.00000
7 -16.0032 2.00000
8 -15.9346 2.00000
9 -12.6192 2.00000
10 -11.4374 2.00000
11 -11.2737 2.00000
12 -11.1858 2.00000
13 -10.3790 2.00000
14 -10.2751 2.00000
15 -10.1244 2.00000
16 -10.1123 2.00000
17 -10.0326 2.00000
18 -9.7764 2.00000
19 -9.7388 2.00000
20 -9.6168 2.00000
21 -7.6462 2.00000
22 -7.1899 2.00000
23 -6.9185 2.00000
24 -6.6143 2.00000
25 -6.4011 2.00000
26 -6.1315 2.00000
27 -6.0324 2.00000
28 -5.7065 2.00000
29 -2.7352 1.02886
30 0.1390 -0.00000
31 0.2720 -0.00000
32 0.5348 -0.00000
33 0.7331 -0.00000
34 1.0992 -0.00000
35 1.3388 -0.00000
36 1.5344 -0.00000
37 1.7228 -0.00000
38 1.7966 -0.00000
39 1.9134 -0.00000
40 2.0995 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2382 2.00000
2 -24.4878 2.00000
3 -24.2744 2.00000
4 -24.1725 2.00000
5 -16.7644 2.00000
6 -16.1051 2.00000
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8 -15.9357 2.00000
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10 -11.4363 2.00000
11 -11.2736 2.00000
12 -11.1856 2.00000
13 -10.3817 2.00000
14 -10.2759 2.00000
15 -10.1232 2.00000
16 -10.1116 2.00000
17 -10.0312 2.00000
18 -9.7760 2.00000
19 -9.7408 2.00000
20 -9.6171 2.00000
21 -7.6501 2.00000
22 -7.1873 2.00000
23 -6.9179 2.00000
24 -6.6140 2.00000
25 -6.4015 2.00000
26 -6.1320 2.00000
27 -6.0320 2.00000
28 -5.7085 2.00000
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35 1.4007 -0.00000
36 1.5435 -0.00000
37 1.7888 -0.00000
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40 2.1793 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2379 2.00000
2 -24.4874 2.00000
3 -24.2740 2.00000
4 -24.1721 2.00000
5 -16.7642 2.00000
6 -16.1051 2.00000
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14 -10.2760 2.00000
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17 -10.0309 2.00000
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21 -7.6474 2.00000
22 -7.1877 2.00000
23 -6.9162 2.00000
24 -6.6133 2.00000
25 -6.4012 2.00000
26 -6.1306 2.00000
27 -6.0308 2.00000
28 -5.7076 2.00000
29 -2.7364 1.03932
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31 0.4335 -0.00000
32 0.4825 -0.00000
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36 1.2402 -0.00000
37 1.3548 -0.00000
38 2.0644 -0.00000
39 2.2652 -0.00000
40 2.2789 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.007 -0.003 0.002 -0.013 -0.005 0.003
27.364 38.193 -0.009 -0.004 0.002 -0.017 -0.007 0.004
-0.007 -0.009 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.002 0.002 0.000 0.001 4.347 0.001 0.002 8.109
-0.013 -0.017 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.109 0.002 0.002 15.138 0.003
0.003 0.004 0.001 0.002 8.109 0.002 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.997 -6.919 -0.060 -0.020 -0.200 0.017 0.005 0.076
-6.919 3.865 0.085 0.033 0.116 -0.022 -0.008 -0.042
-0.060 0.085 5.907 0.120 0.238 -1.943 -0.056 -0.106
-0.020 0.033 0.120 5.885 0.385 -0.056 -1.927 -0.161
-0.200 0.116 0.238 0.385 5.962 -0.106 -0.161 -1.948
0.017 -0.022 -1.943 -0.056 -0.106 0.663 0.023 0.042
0.005 -0.008 -0.056 -1.927 -0.161 0.023 0.656 0.064
0.076 -0.042 -0.106 -0.161 -1.948 0.042 0.064 0.663
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.14074 464.58296 540.81285 -228.54566 128.50091 3.26474
Hartree 1468.73770 1247.74196 1297.27500 -157.19565 83.47497 -10.08199
E(xc) -233.56887 -233.72911 -233.73075 -0.09237 0.23665 0.13321
Local -2866.12203 -2338.90538 -2462.23159 377.51761 -204.59505 10.11694
n-local -116.08976 -119.27914 -118.53210 -2.11312 1.24688 0.49346
augment 21.77204 22.62939 22.45342 0.64398 -0.60117 -0.26145
Kinetic 928.84162 941.00587 938.10857 9.70103 -8.21247 -3.56261
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0410432 -3.7059210 -3.5970671 -0.0841810 0.0507202 0.1022862
in kB -4.8722905 -5.9375426 -5.7631393 -0.1348729 0.0812628 0.1638807
external PRESSURE = -5.5243242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.137E+01 0.231E+02 -.453E+00 -.216E+01 -.205E+02 0.155E+01 0.812E+00 -.240E+01 -.107E+01 0.179E-02 -.841E-02 0.426E-02
-.159E+03 -.176E+03 -.107E+02 0.184E+03 0.185E+03 0.316E+02 -.249E+02 -.856E+01 -.209E+02 -.143E-02 -.175E-02 0.528E-02
-.191E+02 0.165E+03 -.199E+03 0.155E+02 -.197E+03 0.209E+03 0.373E+01 0.324E+02 -.945E+01 -.365E-02 -.769E-02 -.307E-02
0.314E+02 0.173E+03 0.142E+03 -.541E+02 -.184E+03 -.158E+03 0.227E+02 0.109E+02 0.154E+02 -.675E-02 0.153E-01 -.559E-02
0.185E+03 0.103E+03 0.123E+03 -.191E+03 -.122E+03 -.151E+03 0.494E+01 0.193E+02 0.279E+02 0.372E-02 0.147E-02 0.254E-02
0.195E+02 -.162E+03 0.152E+03 -.216E+02 0.166E+03 -.157E+03 0.211E+01 -.423E+01 0.511E+01 0.230E-02 -.119E-02 -.536E-02
-.733E+02 -.100E+03 -.181E+03 0.757E+02 0.105E+03 0.185E+03 -.241E+01 -.482E+01 -.448E+01 0.160E-03 -.101E-01 0.931E-03
-.182E+03 0.112E+03 0.477E+02 0.189E+03 -.115E+03 -.482E+02 -.709E+01 0.280E+01 0.462E+00 0.188E-02 0.241E-02 0.289E-02
0.195E+03 -.513E+02 -.756E+02 -.201E+03 0.536E+02 0.790E+02 0.559E+01 -.239E+01 -.340E+01 -.209E-02 -.167E-02 0.513E-02
-.193E+02 -.751E+02 0.844E+01 0.212E+02 0.805E+02 -.761E+01 -.185E+01 -.535E+01 -.806E+00 0.705E-03 0.856E-03 -.475E-03
0.645E+02 -.325E+02 0.287E+02 -.702E+02 0.326E+02 -.290E+02 0.564E+01 -.697E-01 0.265E+00 -.624E-03 -.200E-03 -.545E-03
-.217E+02 -.381E+01 0.752E+02 0.237E+02 0.195E+01 -.801E+02 -.195E+01 0.184E+01 0.492E+01 0.342E-03 -.284E-03 -.770E-03
0.304E+02 -.635E+02 -.347E+02 -.339E+02 0.679E+02 0.350E+02 0.355E+01 -.434E+01 -.229E+00 -.351E-03 -.888E-03 0.576E-03
-.703E+02 -.350E+02 -.130E+02 0.753E+02 0.371E+02 0.114E+02 -.503E+01 -.200E+01 0.162E+01 0.822E-03 -.140E-02 0.379E-03
-.137E+02 0.153E+02 -.742E+02 0.142E+02 -.176E+02 0.794E+02 -.453E+00 0.228E+01 -.524E+01 0.165E-03 -.136E-02 -.141E-03
-.604E+02 -.215E+02 0.437E+02 0.637E+02 0.251E+02 -.466E+02 -.319E+01 -.360E+01 0.296E+01 0.807E-03 0.343E-03 -.315E-03
-.216E+02 0.679E+02 0.363E+02 0.215E+02 -.729E+02 -.390E+02 0.504E-01 0.503E+01 0.269E+01 0.414E-03 -.860E-03 -.529E-03
-.510E+02 0.303E+02 -.493E+02 0.531E+02 -.309E+02 0.545E+02 -.212E+01 0.707E+00 -.520E+01 0.702E-03 0.704E-04 0.135E-02
0.184E+02 -.538E+02 -.520E+02 -.167E+02 0.579E+02 0.557E+02 -.162E+01 -.396E+01 -.364E+01 -.877E-03 -.148E-02 0.219E-03
0.524E+02 0.418E+02 -.416E+02 -.550E+02 -.458E+02 0.445E+02 0.263E+01 0.404E+01 -.288E+01 -.131E-03 0.281E-03 0.322E-03
0.623E+02 -.321E+02 0.332E+02 -.661E+02 0.345E+02 -.369E+02 0.369E+01 -.233E+01 0.364E+01 -.304E-03 -.745E-03 0.896E-03
0.263E+02 0.414E+02 0.333E+02 -.264E+02 -.414E+02 -.333E+02 0.861E-01 -.291E-02 0.174E-01 0.137E-03 0.198E-03 -.707E-04
-----------------------------------------------------------------------------------------------
-.495E+01 -.353E+02 -.766E+01 -.114E-12 0.711E-13 -.995E-13 0.495E+01 0.353E+02 0.766E+01 -.227E-02 -.171E-01 0.791E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20332 6.35885 4.90637 0.026021 0.131331 0.024926
5.82291 7.82197 4.48345 0.032642 0.012172 0.004079
5.61441 6.14367 6.47665 0.045116 -0.029056 0.016401
5.78355 5.10938 3.98791 0.043020 -0.074791 -0.002065
3.61074 6.25404 4.59511 -0.168889 -0.028681 -0.017299
5.35965 8.63064 3.39863 -0.008934 -0.047962 -0.018612
6.07143 7.16889 7.36756 -0.012939 0.000276 -0.097060
7.14284 4.65570 3.93609 0.022789 0.005835 -0.003067
2.53849 6.82123 5.34139 0.004223 -0.121699 0.020708
5.71867 9.65548 3.55797 0.024258 0.035675 0.017082
4.26034 8.63891 3.35513 -0.045245 0.027071 -0.035054
5.74599 8.26144 2.43524 0.029078 -0.016212 -0.010361
5.36528 8.01310 7.40645 -0.002816 0.008581 0.013385
7.05333 7.55228 7.05169 0.016958 0.010242 0.009753
6.15751 6.72987 8.36866 -0.003174 -0.063536 0.051061
7.75983 5.36397 3.36317 0.036299 0.013627 0.034600
7.13298 3.68556 3.41752 -0.004828 0.018236 0.018906
7.55219 4.52595 4.95009 -0.007442 0.019034 -0.031035
2.87432 7.59441 6.04796 0.035585 0.072125 0.060476
2.02265 6.02874 5.90844 0.016692 0.031741 -0.015677
1.82828 7.27446 4.63718 -0.063997 0.033574 -0.033348
4.76499 4.00911 3.12318 -0.014418 -0.037582 -0.007801
-----------------------------------------------------------------------------------
total drift: -0.001381 -0.007550 0.002615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0244162958 eV
energy without entropy= -115.9680771768 energy(sigma->0) = -116.00563659
d Force = 0.4581547E-03[-0.125E-04, 0.929E-03] d Energy = 0.4469681E-03 0.112E-04
d Force =-0.9878539E+00[-0.972E+00,-0.100E+01] d Ewald =-0.9878476E+00-0.632E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5125386E-03 (-0.6722294E-01)
number of electron 57.0000026 magnetization
augmentation part 3.0770500 magnetization
free energy = -0.116024929861E+03 energy without entropy= -0.115968590544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1095432E-02 (-0.1336299E-02)
number of electron 57.0000026 magnetization
augmentation part 3.0774739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0418
1.0418
free energy = -0.116026025293E+03 energy without entropy= -0.115969685997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7351631E-04 (-0.3524788E-04)
number of electron 57.0000026 magnetization
augmentation part 3.0773482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
0.9510 2.3317
free energy = -0.116025951777E+03 energy without entropy= -0.115969612341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.6066391E-05 (-0.2137875E-04)
number of electron 57.0000026 magnetization
augmentation part 3.0773513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
2.3067 1.0297 1.0297
free energy = -0.116025945711E+03 energy without entropy= -0.115969606327E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4315380E-06 (-0.4373147E-05)
number of electron 57.0000026 magnetization
augmentation part 3.0773513 magnetization
free energy = -0.116025946142E+03 energy without entropy= -0.115969606842E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5969 2 -79.7546 3 -79.7773 4 -80.3018 5 -79.7196
6 -58.8539 7 -58.8885 8 -58.9679 9 -58.9545 10 -41.1055
11 -41.1274 12 -41.1122 13 -41.1602 14 -41.1020 15 -41.1488
16 -41.2444 17 -41.1673 18 -41.2511 19 -41.3120 20 -41.1204
21 -41.2045 22 -39.1430
E-fermi : -2.7290 XC(G=0): -2.5491 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2363 2.00000
2 -24.4825 2.00000
3 -24.2816 2.00000
4 -24.1821 2.00000
5 -16.7598 2.00000
6 -16.1038 2.00000
7 -16.0002 2.00000
8 -15.9305 2.00000
9 -12.6190 2.00000
10 -11.4368 2.00000
11 -11.2692 2.00000
12 -11.1906 2.00000
13 -10.3750 2.00000
14 -10.2727 2.00000
15 -10.1248 2.00000
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20 -9.6146 2.00000
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23 -6.9169 2.00000
24 -6.6166 2.00000
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33 0.9625 -0.00000
34 1.0665 -0.00000
35 1.1852 -0.00000
36 1.2293 -0.00000
37 1.8193 -0.00000
38 1.9069 -0.00000
39 2.0829 -0.00000
40 2.1862 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4828 2.00000
3 -24.2821 2.00000
4 -24.1825 2.00000
5 -16.7595 2.00000
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23 -6.9162 2.00000
24 -6.6171 2.00000
25 -6.4020 2.00000
26 -6.1362 2.00000
27 -6.0326 2.00000
28 -5.7093 2.00000
29 -2.7257 0.97164
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31 0.1866 -0.00000
32 0.7689 -0.00000
33 1.1102 -0.00000
34 1.2893 -0.00000
35 1.3879 -0.00000
36 1.4085 -0.00000
37 1.6082 -0.00000
38 1.6743 -0.00000
39 1.7756 -0.00000
40 2.1239 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2368 2.00000
2 -24.4829 2.00000
3 -24.2821 2.00000
4 -24.1825 2.00000
5 -16.7598 2.00000
6 -16.1044 2.00000
7 -16.0004 2.00000
8 -15.9307 2.00000
9 -12.6194 2.00000
10 -11.4377 2.00000
11 -11.2697 2.00000
12 -11.1910 2.00000
13 -10.3732 2.00000
14 -10.2737 2.00000
15 -10.1263 2.00000
16 -10.1155 2.00000
17 -10.0328 2.00000
18 -9.7733 2.00000
19 -9.7337 2.00000
20 -9.6147 2.00000
21 -7.6510 2.00000
22 -7.1877 2.00000
23 -6.9165 2.00000
24 -6.6177 2.00000
25 -6.4016 2.00000
26 -6.1361 2.00000
27 -6.0332 2.00000
28 -5.7075 2.00000
29 -2.7327 1.03095
30 -0.0793 -0.00000
31 0.3023 -0.00000
32 0.9099 -0.00000
33 0.9448 -0.00000
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35 1.2651 -0.00000
36 1.4606 -0.00000
37 1.5453 -0.00000
38 1.6777 -0.00000
39 1.8452 -0.00000
40 2.2415 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2367 2.00000
2 -24.4829 2.00000
3 -24.2822 2.00000
4 -24.1825 2.00000
5 -16.7598 2.00000
6 -16.1035 2.00000
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10 -11.4373 2.00000
11 -11.2697 2.00000
12 -11.1926 2.00000
13 -10.3760 2.00000
14 -10.2736 2.00000
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22 -7.1864 2.00000
23 -6.9176 2.00000
24 -6.6168 2.00000
25 -6.4014 2.00000
26 -6.1357 2.00000
27 -6.0348 2.00000
28 -5.7067 2.00000
29 -2.7242 0.95925
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32 0.8632 -0.00000
33 1.0806 -0.00000
34 1.2065 -0.00000
35 1.2727 -0.00000
36 1.4332 -0.00000
37 1.5086 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2368 2.00000
2 -24.4828 2.00000
3 -24.2822 2.00000
4 -24.1825 2.00000
5 -16.7593 2.00000
6 -16.1041 2.00000
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12 -11.1906 2.00000
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14 -10.2750 2.00000
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23 -6.9150 2.00000
24 -6.6173 2.00000
25 -6.4030 2.00000
26 -6.1354 2.00000
27 -6.0322 2.00000
28 -5.7094 2.00000
29 -2.7343 1.04464
30 0.1999 -0.00000
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34 1.1192 -0.00000
35 1.3031 -0.00000
36 1.5196 -0.00000
37 1.7086 -0.00000
38 1.8439 -0.00000
39 1.9053 -0.00000
40 2.0231 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2367 2.00000
2 -24.4828 2.00000
3 -24.2821 2.00000
4 -24.1826 2.00000
5 -16.7596 2.00000
6 -16.1038 2.00000
7 -16.0011 2.00000
8 -15.9307 2.00000
9 -12.6190 2.00000
10 -11.4376 2.00000
11 -11.2697 2.00000
12 -11.1923 2.00000
13 -10.3736 2.00000
14 -10.2742 2.00000
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17 -10.0328 2.00000
18 -9.7751 2.00000
19 -9.7334 2.00000
20 -9.6153 2.00000
21 -7.6508 2.00000
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23 -6.9165 2.00000
24 -6.6170 2.00000
25 -6.4021 2.00000
26 -6.1348 2.00000
27 -6.0342 2.00000
28 -5.7067 2.00000
29 -2.7324 1.02887
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31 0.2745 -0.00000
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34 1.1004 -0.00000
35 1.3406 -0.00000
36 1.5386 -0.00000
37 1.7284 -0.00000
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39 1.9167 -0.00000
40 2.1075 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2367 2.00000
2 -24.4829 2.00000
3 -24.2820 2.00000
4 -24.1826 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2364 2.00000
2 -24.4825 2.00000
3 -24.2817 2.00000
4 -24.1822 2.00000
5 -16.7590 2.00000
6 -16.1034 2.00000
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14 -10.2751 2.00000
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19 -9.7350 2.00000
20 -9.6148 2.00000
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22 -7.1852 2.00000
23 -6.9143 2.00000
24 -6.6161 2.00000
25 -6.4021 2.00000
26 -6.1338 2.00000
27 -6.0327 2.00000
28 -5.7078 2.00000
29 -2.7337 1.03932
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36 1.2480 -0.00000
37 1.3601 -0.00000
38 2.0649 -0.00000
39 2.2692 -0.00000
40 2.2811 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.007 -0.003 0.002 -0.012 -0.005 0.003
27.365 38.194 -0.009 -0.004 0.002 -0.017 -0.007 0.004
-0.007 -0.009 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.002 0.002 0.000 0.001 4.347 0.001 0.002 8.109
-0.012 -0.017 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.109 0.002 0.002 15.138 0.003
0.003 0.004 0.001 0.002 8.109 0.002 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.989 -6.914 -0.049 -0.001 -0.182 0.013 -0.002 0.069
-6.914 3.862 0.079 0.022 0.106 -0.019 -0.003 -0.038
-0.049 0.079 5.904 0.110 0.241 -1.942 -0.053 -0.108
-0.001 0.022 0.110 5.896 0.386 -0.053 -1.931 -0.162
-0.182 0.106 0.241 0.386 5.942 -0.107 -0.161 -1.940
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-0.002 -0.003 -0.053 -1.931 -0.161 0.022 0.658 0.064
0.069 -0.038 -0.108 -0.162 -1.940 0.043 0.064 0.660
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.52566 460.92183 545.00654 -227.34134 127.36016 3.07990
Hartree 1469.02430 1244.93833 1299.67766 -156.73351 82.62624 -10.37931
E(xc) -233.55701 -233.71731 -233.71298 -0.09003 0.23826 0.13367
Local -2865.97815 -2332.55496 -2468.56124 375.98519 -202.61700 10.63674
n-local -116.09395 -119.26904 -118.44770 -2.08543 1.21062 0.50019
augment 21.77412 22.63787 22.43436 0.63552 -0.59814 -0.26355
Kinetic 928.91189 941.07388 937.75005 9.57730 -8.15463 -3.62128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1456183 -3.7218810 -3.6057831 -0.0523011 0.0655118 0.0863567
in kB -5.0398384 -5.9631134 -5.7771039 -0.0837957 0.1049616 0.1383588
external PRESSURE = -5.5933519 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.171E+01 0.230E+02 -.190E+00 -.246E+01 -.205E+02 0.129E+01 0.722E+00 -.244E+01 -.114E+01 0.391E-02 -.391E-02 0.323E-02
-.159E+03 -.177E+03 -.114E+02 0.184E+03 0.186E+03 0.324E+02 -.248E+02 -.873E+01 -.210E+02 0.336E-02 -.198E-03 0.600E-02
-.188E+02 0.165E+03 -.199E+03 0.150E+02 -.198E+03 0.208E+03 0.380E+01 0.325E+02 -.937E+01 0.106E-02 -.431E-02 -.107E-02
0.312E+02 0.172E+03 0.143E+03 -.538E+02 -.183E+03 -.159E+03 0.226E+02 0.109E+02 0.156E+02 0.429E-02 0.663E-02 -.654E-02
0.185E+03 0.102E+03 0.123E+03 -.190E+03 -.121E+03 -.152E+03 0.493E+01 0.192E+02 0.281E+02 -.779E-02 0.208E-02 0.188E-02
0.191E+02 -.161E+03 0.153E+03 -.212E+02 0.166E+03 -.158E+03 0.209E+01 -.421E+01 0.514E+01 0.332E-02 -.155E-02 -.383E-02
-.736E+02 -.100E+03 -.181E+03 0.760E+02 0.105E+03 0.186E+03 -.241E+01 -.481E+01 -.447E+01 0.135E-02 -.562E-02 -.815E-05
-.182E+03 0.112E+03 0.473E+02 0.189E+03 -.115E+03 -.477E+02 -.709E+01 0.281E+01 0.436E+00 0.749E-03 0.274E-02 0.303E-02
0.195E+03 -.510E+02 -.762E+02 -.201E+03 0.533E+02 0.796E+02 0.560E+01 -.233E+01 -.340E+01 -.909E-04 -.414E-02 0.384E-02
-.193E+02 -.750E+02 0.854E+01 0.212E+02 0.804E+02 -.774E+01 -.184E+01 -.534E+01 -.799E+00 0.813E-03 0.708E-03 -.238E-03
0.644E+02 -.324E+02 0.290E+02 -.701E+02 0.325E+02 -.293E+02 0.563E+01 -.714E-01 0.287E+00 -.364E-03 -.105E-03 -.486E-03
-.219E+02 -.365E+01 0.751E+02 0.239E+02 0.178E+01 -.800E+02 -.195E+01 0.185E+01 0.490E+01 0.461E-03 -.227E-03 -.688E-03
0.303E+02 -.635E+02 -.349E+02 -.338E+02 0.678E+02 0.351E+02 0.353E+01 -.434E+01 -.247E+00 0.573E-04 -.406E-03 0.227E-03
-.703E+02 -.351E+02 -.131E+02 0.753E+02 0.371E+02 0.115E+02 -.502E+01 -.201E+01 0.161E+01 0.503E-03 -.825E-03 -.353E-04
-.138E+02 0.154E+02 -.741E+02 0.142E+02 -.177E+02 0.793E+02 -.455E+00 0.228E+01 -.521E+01 0.237E-03 -.875E-03 0.505E-05
-.606E+02 -.215E+02 0.435E+02 0.638E+02 0.251E+02 -.464E+02 -.320E+01 -.361E+01 0.295E+01 -.275E-03 -.264E-04 0.377E-03
-.216E+02 0.679E+02 0.363E+02 0.216E+02 -.729E+02 -.390E+02 0.513E-01 0.503E+01 0.269E+01 0.119E-03 0.212E-03 0.148E-03
-.508E+02 0.303E+02 -.495E+02 0.529E+02 -.310E+02 0.546E+02 -.210E+01 0.706E+00 -.521E+01 -.114E-03 0.404E-03 0.208E-03
0.183E+02 -.538E+02 -.520E+02 -.167E+02 0.578E+02 0.557E+02 -.161E+01 -.394E+01 -.363E+01 -.144E-03 -.127E-02 0.270E-03
0.523E+02 0.419E+02 -.417E+02 -.550E+02 -.459E+02 0.446E+02 0.262E+01 0.406E+01 -.290E+01 0.361E-03 0.175E-03 0.476E-04
0.624E+02 -.322E+02 0.331E+02 -.662E+02 0.346E+02 -.367E+02 0.370E+01 -.234E+01 0.363E+01 0.776E-05 -.793E-03 0.485E-03
0.263E+02 0.415E+02 0.331E+02 -.264E+02 -.415E+02 -.332E+02 0.862E-01 -.298E-02 0.178E-01 0.425E-03 0.150E-03 -.460E-04
-----------------------------------------------------------------------------------------------
-.493E+01 -.351E+02 -.792E+01 0.959E-13 0.142E-13 0.284E-13 0.492E+01 0.351E+02 0.792E+01 0.122E-01 -.112E-01 0.680E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20245 6.36184 4.90581 -0.024326 0.086868 -0.031907
5.82130 7.82520 4.48461 0.027291 0.031438 -0.017906
5.61268 6.14323 6.47477 0.036051 -0.058172 0.005587
5.78314 5.11374 3.98381 0.058877 -0.066142 0.010281
3.60829 6.25670 4.59364 -0.097965 -0.039082 -0.013313
5.36127 8.63011 3.39461 -0.015169 -0.022038 -0.011595
6.07049 7.16476 7.36617 0.009890 0.036825 -0.007313
7.14354 4.65848 3.93738 -0.019270 0.020066 -0.005538
2.53795 6.81991 5.34423 0.022275 -0.055352 0.035016
5.71963 9.65652 3.55290 0.014702 0.000971 0.005450
4.26136 8.63861 3.34700 -0.020656 0.022979 -0.027504
5.75007 8.25760 2.43285 0.029923 -0.010370 0.010704
5.36556 8.01071 7.40839 0.003134 -0.009062 0.012060
7.05263 7.54962 7.05133 0.009563 0.000856 0.010723
6.15745 6.72331 8.36799 -0.006744 -0.040234 0.004391
7.76232 5.36667 3.36671 0.041406 0.014401 0.030827
7.13381 3.68826 3.41929 -0.001491 0.015230 0.015664
7.54808 4.52906 4.95295 -0.000897 0.016866 -0.022480
2.87476 7.59357 6.05153 0.025773 0.052229 0.039688
2.02547 6.02753 5.91232 -0.000983 0.002823 -0.004806
1.82628 7.27383 4.64233 -0.078385 0.035283 -0.031373
4.76517 4.00839 3.12523 -0.013001 -0.036382 -0.006656
-----------------------------------------------------------------------------------
total drift: 0.001624 -0.011130 0.009490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0259461423 eV
energy without entropy= -115.9696068416 energy(sigma->0) = -116.00716638
d Force = 0.1532800E-02[ 0.116E-02, 0.191E-02] d Energy = 0.1529847E-02 0.295E-05
d Force = 0.8249593E-01[ 0.982E-01, 0.668E-01] d Ewald = 0.8249970E-01-0.377E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001530 1 .order -0.001533 -0.001905 -0.001160
(g-gl).g = 0.587E-02 g.g = 0.615E-02 gl.gl = 0.500E-02
g(Force) = 0.615E-02 g(Stress)= 0.000E+00 ortho =-0.329E-04
gamma = 1.17302
trial = 0.31196
opt step = 0.79775 (harmonic = 0.79775) maximal distance =0.01318083
next E = -116.026852 (d E = -0.00244)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1521499E-02 (-0.1628729E+00)
number of electron 56.9999999 magnetization
augmentation part 3.0757747 magnetization
free energy = -0.116024424211E+03 energy without entropy= -0.115968084416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2637940E-02 (-0.3226930E-02)
number of electron 56.9999999 magnetization
augmentation part 3.0765383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
1.0450
free energy = -0.116027062151E+03 energy without entropy= -0.115970722362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1861963E-03 (-0.8581682E-04)
number of electron 56.9999999 magnetization
augmentation part 3.0763035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
0.9517 2.3269
free energy = -0.116026875955E+03 energy without entropy= -0.115970535977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1938471E-04 (-0.5079116E-04)
number of electron 56.9999999 magnetization
augmentation part 3.0762754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
2.3135 1.0240 1.0240
free energy = -0.116026856570E+03 energy without entropy= -0.115970516696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2901802E-06 (-0.1029680E-04)
number of electron 56.9999999 magnetization
augmentation part 3.0763513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.4589 1.1292 1.1292 0.8191
free energy = -0.116026856860E+03 energy without entropy= -0.115970517099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2092855E-05 (-0.1491895E-05)
number of electron 56.9999999 magnetization
augmentation part 3.0763513 magnetization
free energy = -0.116026858953E+03 energy without entropy= -0.115970519201E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6035 2 -79.7635 3 -79.8019 4 -80.2927 5 -79.7110
6 -58.8632 7 -58.8954 8 -58.9680 9 -58.9462 10 -41.0954
11 -41.1195 12 -41.1121 13 -41.1498 14 -41.0961 15 -41.1247
16 -41.2519 17 -41.1727 18 -41.2593 19 -41.2881 20 -41.1292
21 -41.1992 22 -39.1393
E-fermi : -2.7251 XC(G=0): -2.5408 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2355 2.00000
2 -24.4763 2.00000
3 -24.2952 2.00000
4 -24.1945 2.00000
5 -16.7521 2.00000
6 -16.1021 2.00000
7 -15.9983 2.00000
8 -15.9243 2.00000
9 -12.6194 2.00000
10 -11.4380 2.00000
11 -11.2638 2.00000
12 -11.2004 2.00000
13 -10.3670 2.00000
14 -10.2720 2.00000
15 -10.1274 2.00000
16 -10.1146 2.00000
17 -10.0329 2.00000
18 -9.7715 2.00000
19 -9.7248 2.00000
20 -9.6132 2.00000
21 -7.6598 2.00000
22 -7.1829 2.00000
23 -6.9147 2.00000
24 -6.6208 2.00000
25 -6.4027 2.00000
26 -6.1423 2.00000
27 -6.0350 2.00000
28 -5.7070 2.00000
29 -2.7195 0.95270
30 -0.2356 -0.00000
31 0.7063 -0.00000
32 0.8613 -0.00000
33 0.9661 -0.00000
34 1.0692 -0.00000
35 1.1885 -0.00000
36 1.2316 -0.00000
37 1.8219 -0.00000
38 1.9134 -0.00000
39 2.0930 -0.00000
40 2.1900 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4767 2.00000
3 -24.2957 2.00000
4 -24.1949 2.00000
5 -16.7518 2.00000
6 -16.1021 2.00000
7 -15.9985 2.00000
8 -15.9256 2.00000
9 -12.6189 2.00000
10 -11.4379 2.00000
11 -11.2641 2.00000
12 -11.2006 2.00000
13 -10.3680 2.00000
14 -10.2740 2.00000
15 -10.1274 2.00000
16 -10.1152 2.00000
17 -10.0320 2.00000
18 -9.7720 2.00000
19 -9.7273 2.00000
20 -9.6138 2.00000
21 -7.6621 2.00000
22 -7.1823 2.00000
23 -6.9141 2.00000
24 -6.6213 2.00000
25 -6.4044 2.00000
26 -6.1428 2.00000
27 -6.0353 2.00000
28 -5.7099 2.00000
29 -2.7217 0.97174
30 0.0197 -0.00000
31 0.1922 -0.00000
32 0.7676 -0.00000
33 1.1121 -0.00000
34 1.2904 -0.00000
35 1.3916 -0.00000
36 1.4086 -0.00000
37 1.6137 -0.00000
38 1.6822 -0.00000
39 1.7848 -0.00000
40 2.1278 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2360 2.00000
2 -24.4767 2.00000
3 -24.2956 2.00000
4 -24.1949 2.00000
5 -16.7521 2.00000
6 -16.1027 2.00000
7 -15.9985 2.00000
8 -15.9245 2.00000
9 -12.6198 2.00000
10 -11.4389 2.00000
11 -11.2643 2.00000
12 -11.2007 2.00000
13 -10.3652 2.00000
14 -10.2730 2.00000
15 -10.1290 2.00000
16 -10.1161 2.00000
17 -10.0334 2.00000
18 -9.7722 2.00000
19 -9.7253 2.00000
20 -9.6134 2.00000
21 -7.6586 2.00000
22 -7.1848 2.00000
23 -6.9143 2.00000
24 -6.6219 2.00000
25 -6.4040 2.00000
26 -6.1426 2.00000
27 -6.0361 2.00000
28 -5.7080 2.00000
29 -2.7287 1.03076
30 -0.0758 -0.00000
31 0.3062 -0.00000
32 0.9116 -0.00000
33 0.9463 -0.00000
34 1.1666 -0.00000
35 1.2652 -0.00000
36 1.4642 -0.00000
37 1.5525 -0.00000
38 1.6819 -0.00000
39 1.8516 -0.00000
40 2.2467 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2358 2.00000
2 -24.4767 2.00000
3 -24.2958 2.00000
4 -24.1949 2.00000
5 -16.7521 2.00000
6 -16.1018 2.00000
7 -15.9993 2.00000
8 -15.9245 2.00000
9 -12.6191 2.00000
10 -11.4384 2.00000
11 -11.2644 2.00000
12 -11.2023 2.00000
13 -10.3680 2.00000
14 -10.2730 2.00000
15 -10.1270 2.00000
16 -10.1121 2.00000
17 -10.0333 2.00000
18 -9.7736 2.00000
19 -9.7253 2.00000
20 -9.6144 2.00000
21 -7.6604 2.00000
22 -7.1835 2.00000
23 -6.9154 2.00000
24 -6.6211 2.00000
25 -6.4038 2.00000
26 -6.1424 2.00000
27 -6.0374 2.00000
28 -5.7073 2.00000
29 -2.7203 0.95937
30 -0.0209 -0.00000
31 0.1810 -0.00000
32 0.8644 -0.00000
33 1.0835 -0.00000
34 1.2088 -0.00000
35 1.2749 -0.00000
36 1.4384 -0.00000
37 1.5107 -0.00000
38 1.6627 -0.00000
39 1.9062 -0.00000
40 2.2421 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4766 2.00000
3 -24.2957 2.00000
4 -24.1948 2.00000
5 -16.7516 2.00000
6 -16.1024 2.00000
7 -15.9985 2.00000
8 -15.9256 2.00000
9 -12.6189 2.00000
10 -11.4383 2.00000
11 -11.2642 2.00000
12 -11.2003 2.00000
13 -10.3654 2.00000
14 -10.2744 2.00000
15 -10.1287 2.00000
16 -10.1160 2.00000
17 -10.0320 2.00000
18 -9.7723 2.00000
19 -9.7272 2.00000
20 -9.6133 2.00000
21 -7.6599 2.00000
22 -7.1835 2.00000
23 -6.9128 2.00000
24 -6.6215 2.00000
25 -6.4054 2.00000
26 -6.1419 2.00000
27 -6.0351 2.00000
28 -5.7100 2.00000
29 -2.7303 1.04447
30 0.2001 -0.00000
31 0.2551 -0.00000
32 0.5715 -0.00000
33 0.7644 -0.00000
34 1.1182 -0.00000
35 1.3043 -0.00000
36 1.5199 -0.00000
37 1.7090 -0.00000
38 1.8479 -0.00000
39 1.9120 -0.00000
40 2.0265 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2358 2.00000
2 -24.4766 2.00000
3 -24.2956 2.00000
4 -24.1949 2.00000
5 -16.7520 2.00000
6 -16.1021 2.00000
7 -15.9992 2.00000
8 -15.9245 2.00000
9 -12.6193 2.00000
10 -11.4388 2.00000
11 -11.2644 2.00000
12 -11.2020 2.00000
13 -10.3657 2.00000
14 -10.2736 2.00000
15 -10.1278 2.00000
16 -10.1134 2.00000
17 -10.0335 2.00000
18 -9.7739 2.00000
19 -9.7250 2.00000
20 -9.6139 2.00000
21 -7.6584 2.00000
22 -7.1845 2.00000
23 -6.9143 2.00000
24 -6.6213 2.00000
25 -6.4045 2.00000
26 -6.1413 2.00000
27 -6.0368 2.00000
28 -5.7073 2.00000
29 -2.7285 1.02884
30 0.1420 -0.00000
31 0.2760 -0.00000
32 0.5443 -0.00000
33 0.7430 -0.00000
34 1.1007 -0.00000
35 1.3423 -0.00000
36 1.5436 -0.00000
37 1.7347 -0.00000
38 1.7984 -0.00000
39 1.9197 -0.00000
40 2.1193 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4767 2.00000
3 -24.2956 2.00000
4 -24.1949 2.00000
5 -16.7516 2.00000
6 -16.1016 2.00000
7 -15.9993 2.00000
8 -15.9255 2.00000
9 -12.6183 2.00000
10 -11.4377 2.00000
11 -11.2643 2.00000
12 -11.2018 2.00000
13 -10.3684 2.00000
14 -10.2745 2.00000
15 -10.1263 2.00000
16 -10.1126 2.00000
17 -10.0321 2.00000
18 -9.7735 2.00000
19 -9.7272 2.00000
20 -9.6141 2.00000
21 -7.6621 2.00000
22 -7.1820 2.00000
23 -6.9138 2.00000
24 -6.6211 2.00000
25 -6.4048 2.00000
26 -6.1419 2.00000
27 -6.0363 2.00000
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31 0.2991 -0.00000
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33 0.7183 -0.00000
34 1.0132 -0.00000
35 1.4054 -0.00000
36 1.5504 -0.00000
37 1.7919 -0.00000
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40 2.1923 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2356 2.00000
2 -24.4764 2.00000
3 -24.2953 2.00000
4 -24.1945 2.00000
5 -16.7513 2.00000
6 -16.1017 2.00000
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8 -15.9254 2.00000
9 -12.6181 2.00000
10 -11.4379 2.00000
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12 -11.2013 2.00000
13 -10.3657 2.00000
14 -10.2745 2.00000
15 -10.1268 2.00000
16 -10.1133 2.00000
17 -10.0318 2.00000
18 -9.7734 2.00000
19 -9.7265 2.00000
20 -9.6134 2.00000
21 -7.6594 2.00000
22 -7.1823 2.00000
23 -6.9121 2.00000
24 -6.6204 2.00000
25 -6.4045 2.00000
26 -6.1403 2.00000
27 -6.0354 2.00000
28 -5.7085 2.00000
29 -2.7297 1.03927
30 0.4051 -0.00000
31 0.4341 -0.00000
32 0.4809 -0.00000
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35 0.9290 -0.00000
36 1.2572 -0.00000
37 1.3687 -0.00000
38 2.0645 -0.00000
39 2.2739 -0.00000
40 2.2836 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.002 -0.012 -0.005 0.003
27.365 38.195 -0.009 -0.003 0.002 -0.017 -0.007 0.004
-0.006 -0.009 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.003 0.001 4.347 0.001 0.001 8.109 0.002
0.002 0.002 0.000 0.001 4.347 0.001 0.002 8.109
-0.012 -0.017 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.109 0.002 0.002 15.138 0.003
0.003 0.004 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.963 -6.898 -0.030 0.031 -0.147 0.006 -0.015 0.056
-6.898 3.854 0.067 0.002 0.085 -0.015 0.004 -0.030
-0.030 0.067 5.897 0.094 0.247 -1.939 -0.046 -0.109
0.031 0.002 0.094 5.911 0.386 -0.047 -1.938 -0.162
-0.147 0.085 0.247 0.386 5.905 -0.109 -0.162 -1.925
0.006 -0.015 -1.939 -0.047 -0.109 0.661 0.019 0.044
-0.015 0.004 -0.046 -1.938 -0.162 0.019 0.660 0.064
0.056 -0.030 -0.109 -0.162 -1.925 0.044 0.064 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.51640 455.21621 551.53045 -225.45774 125.57552 2.78009
Hartree 1469.42158 1240.56588 1303.39733 -156.01223 81.29478 -10.84890
E(xc) -233.53731 -233.69754 -233.68396 -0.08637 0.24076 0.13436
Local -2865.66166 -2322.66550 -2478.39804 373.58854 -199.51727 11.46251
n-local -116.08986 -119.25295 -118.31603 -2.04722 1.14772 0.51164
augment 21.77560 22.64886 22.40270 0.62219 -0.59329 -0.26631
Kinetic 929.01218 941.16413 937.17566 9.38397 -8.06107 -3.71032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3155423 -3.7733803 -3.6443693 -0.0088574 0.0871452 0.0630651
in kB -5.3120867 -6.0456243 -5.8389259 -0.0141911 0.1396220 0.1010415
external PRESSURE = -5.7322123 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.222E+01 0.230E+02 0.221E+00 -.291E+01 -.204E+02 0.894E+00 0.578E+00 -.249E+01 -.123E+01 0.358E-02 -.243E-02 0.199E-02
-.158E+03 -.179E+03 -.125E+02 0.182E+03 0.188E+03 0.337E+02 -.246E+02 -.900E+01 -.212E+02 0.310E-02 0.195E-02 0.574E-02
-.182E+02 0.166E+03 -.198E+03 0.143E+02 -.199E+03 0.207E+03 0.392E+01 0.327E+02 -.924E+01 0.140E-02 -.390E-02 0.941E-03
0.310E+02 0.171E+03 0.145E+03 -.534E+02 -.182E+03 -.161E+03 0.225E+02 0.107E+02 0.159E+02 0.377E-02 0.857E-02 -.762E-02
0.185E+03 0.102E+03 0.125E+03 -.190E+03 -.121E+03 -.153E+03 0.490E+01 0.190E+02 0.284E+02 -.537E-02 0.253E-02 0.185E-03
0.185E+02 -.161E+03 0.153E+03 -.206E+02 0.165E+03 -.158E+03 0.206E+01 -.417E+01 0.518E+01 0.463E-02 -.240E-02 -.356E-02
-.740E+02 -.999E+02 -.182E+03 0.764E+02 0.105E+03 0.187E+03 -.242E+01 -.479E+01 -.446E+01 0.167E-02 -.565E-02 0.664E-03
-.182E+03 0.112E+03 0.467E+02 0.189E+03 -.115E+03 -.471E+02 -.710E+01 0.282E+01 0.395E+00 0.512E-03 0.359E-02 0.354E-02
0.195E+03 -.506E+02 -.771E+02 -.201E+03 0.529E+02 0.805E+02 0.560E+01 -.225E+01 -.341E+01 0.215E-02 -.490E-02 0.340E-02
-.192E+02 -.749E+02 0.871E+01 0.211E+02 0.802E+02 -.793E+01 -.182E+01 -.532E+01 -.789E+00 0.881E-03 0.310E-03 -.511E-03
0.643E+02 -.322E+02 0.293E+02 -.699E+02 0.323E+02 -.297E+02 0.561E+01 -.739E-01 0.320E+00 0.240E-03 -.157E-03 -.799E-03
-.222E+02 -.339E+01 0.749E+02 0.241E+02 0.152E+01 -.797E+02 -.196E+01 0.187E+01 0.488E+01 0.516E-03 -.178E-03 -.406E-03
0.301E+02 -.635E+02 -.351E+02 -.336E+02 0.678E+02 0.354E+02 0.351E+01 -.434E+01 -.274E+00 0.246E-03 -.822E-03 0.192E-03
-.703E+02 -.351E+02 -.132E+02 0.753E+02 0.371E+02 0.116E+02 -.501E+01 -.202E+01 0.159E+01 0.124E-03 -.114E-02 -.645E-04
-.138E+02 0.156E+02 -.739E+02 0.143E+02 -.179E+02 0.790E+02 -.458E+00 0.227E+01 -.517E+01 0.165E-03 -.102E-02 -.369E-03
-.607E+02 -.215E+02 0.432E+02 0.640E+02 0.251E+02 -.461E+02 -.322E+01 -.361E+01 0.294E+01 -.340E-03 0.243E-03 0.544E-03
-.217E+02 0.680E+02 0.362E+02 0.216E+02 -.730E+02 -.389E+02 0.525E-01 0.504E+01 0.269E+01 0.202E-04 0.261E-03 0.181E-03
-.505E+02 0.304E+02 -.497E+02 0.526E+02 -.311E+02 0.549E+02 -.207E+01 0.705E+00 -.524E+01 -.344E-03 0.685E-03 0.366E-03
0.183E+02 -.537E+02 -.521E+02 -.167E+02 0.576E+02 0.557E+02 -.161E+01 -.392E+01 -.361E+01 0.263E-03 -.105E-02 0.698E-03
0.522E+02 0.421E+02 -.420E+02 -.548E+02 -.462E+02 0.449E+02 0.261E+01 0.408E+01 -.293E+01 0.443E-03 -.843E-04 0.413E-03
0.626E+02 -.322E+02 0.328E+02 -.664E+02 0.346E+02 -.364E+02 0.371E+01 -.235E+01 0.362E+01 -.217E-03 -.608E-03 0.342E-03
0.263E+02 0.416E+02 0.329E+02 -.264E+02 -.417E+02 -.330E+02 0.864E-01 -.311E-02 0.185E-01 0.509E-03 0.195E-03 -.100E-03
-----------------------------------------------------------------------------------------------
-.489E+01 -.348E+02 -.832E+01 -.107E-13 -.355E-13 0.355E-13 0.487E+01 0.348E+02 0.832E+01 0.180E-01 -.600E-02 0.576E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.20109 6.36651 4.90494 -0.105936 0.019080 -0.118171
5.81878 7.83023 4.48642 0.017829 0.062965 -0.054379
5.60998 6.14253 6.47184 0.023473 -0.099710 -0.010804
5.78250 5.12051 3.97742 0.083684 -0.052005 0.029238
3.60446 6.26084 4.59135 0.010819 -0.056860 -0.009630
5.36380 8.62928 3.38836 -0.023319 0.017186 -0.002486
6.06901 7.15832 7.36400 0.044695 0.097501 0.126779
7.14465 4.66281 3.93939 -0.083997 0.038772 -0.008200
2.53712 6.81785 5.34864 0.050342 0.046200 0.058112
5.72113 9.65814 3.54502 0.000702 -0.052556 -0.011553
4.26293 8.63815 3.33435 0.017611 0.016073 -0.014998
5.75643 8.25163 2.42912 0.031142 -0.001361 0.044006
5.36600 8.00700 7.41141 0.012843 -0.036668 0.010423
7.05154 7.54548 7.05076 -0.001424 -0.014004 0.012733
6.15736 6.71311 8.36695 -0.011987 -0.004417 -0.066353
7.76620 5.37087 3.37222 0.048162 0.013812 0.026763
7.13511 3.69246 3.42205 0.003678 0.011585 0.011677
7.54169 4.53390 4.95740 0.008190 0.013488 -0.011145
2.87544 7.59227 6.05709 0.011218 0.021308 0.008064
2.02986 6.02565 5.91836 -0.027146 -0.042493 0.011998
1.82317 7.27285 4.65036 -0.100074 0.037011 -0.027691
4.76546 4.00728 3.12841 -0.010507 -0.034908 -0.004383
-----------------------------------------------------------------------------------
total drift: 0.000446 -0.007579 0.010248
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0268589532 eV
energy without entropy= -115.9705192009 energy(sigma->0) = -116.00807904
d Force = 0.9166208E-03[ 0.265E-04, 0.181E-02] d Energy = 0.9128109E-03 0.381E-05
d Force = 0.1909492E+00[ 0.229E+00, 0.153E+00] d Ewald = 0.1909630E+00-0.138E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7290139E-03 (-0.8468195E-01)
number of electron 56.9999984 magnetization
augmentation part 3.0749468 magnetization
free energy = -0.116027585874E+03 energy without entropy= -0.115971244594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1246618E-02 (-0.1563492E-02)
number of electron 56.9999984 magnetization
augmentation part 3.0751016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
1.1455
free energy = -0.116028832493E+03 energy without entropy= -0.115972491272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8151084E-04 (-0.4560263E-04)
number of electron 56.9999984 magnetization
augmentation part 3.0751297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
0.9671 2.3493
free energy = -0.116028750982E+03 energy without entropy= -0.115972409824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5673455E-06 (-0.1876820E-04)
number of electron 56.9999984 magnetization
augmentation part 3.0751184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
2.3684 1.0539 1.0539
free energy = -0.116028751549E+03 energy without entropy= -0.115972410418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3521027E-05 (-0.3201133E-05)
number of electron 56.9999984 magnetization
augmentation part 3.0751184 magnetization
free energy = -0.116028755070E+03 energy without entropy= -0.115972413950E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6112 2 -79.7724 3 -79.7949 4 -80.2892 5 -79.7230
6 -58.8663 7 -58.8955 8 -58.9622 9 -58.9524 10 -41.0940
11 -41.1204 12 -41.1117 13 -41.1588 14 -41.1011 15 -41.1297
16 -41.2440 17 -41.1675 18 -41.2496 19 -41.2893 20 -41.1318
21 -41.1810 22 -39.1369
E-fermi : -2.7253 XC(G=0): -2.5403 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2342 2.00000
2 -24.4756 2.00000
3 -24.2965 2.00000
4 -24.1977 2.00000
5 -16.7464 2.00000
6 -16.0997 2.00000
7 -15.9986 2.00000
8 -15.9195 2.00000
9 -12.6195 2.00000
10 -11.4359 2.00000
11 -11.2649 2.00000
12 -11.1984 2.00000
13 -10.3660 2.00000
14 -10.2700 2.00000
15 -10.1237 2.00000
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18 -9.7733 2.00000
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20 -9.6124 2.00000
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23 -6.9122 2.00000
24 -6.6227 2.00000
25 -6.3995 2.00000
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29 -2.7197 0.95299
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33 0.9656 -0.00000
34 1.0645 -0.00000
35 1.1884 -0.00000
36 1.2344 -0.00000
37 1.8234 -0.00000
38 1.9140 -0.00000
39 2.0952 -0.00000
40 2.1866 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4760 2.00000
3 -24.2969 2.00000
4 -24.1982 2.00000
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24 -6.6232 2.00000
25 -6.4012 2.00000
26 -6.1517 2.00000
27 -6.0405 2.00000
28 -5.7133 2.00000
29 -2.7220 0.97206
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31 0.1884 -0.00000
32 0.7641 -0.00000
33 1.1110 -0.00000
34 1.2903 -0.00000
35 1.3918 -0.00000
36 1.4063 -0.00000
37 1.6145 -0.00000
38 1.6812 -0.00000
39 1.7859 -0.00000
40 2.1296 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2347 2.00000
2 -24.4761 2.00000
3 -24.2969 2.00000
4 -24.1981 2.00000
5 -16.7464 2.00000
6 -16.1003 2.00000
7 -15.9987 2.00000
8 -15.9197 2.00000
9 -12.6199 2.00000
10 -11.4368 2.00000
11 -11.2655 2.00000
12 -11.1988 2.00000
13 -10.3642 2.00000
14 -10.2710 2.00000
15 -10.1255 2.00000
16 -10.1166 2.00000
17 -10.0306 2.00000
18 -9.7740 2.00000
19 -9.7237 2.00000
20 -9.6127 2.00000
21 -7.6528 2.00000
22 -7.1892 2.00000
23 -6.9119 2.00000
24 -6.6238 2.00000
25 -6.4008 2.00000
26 -6.1515 2.00000
27 -6.0412 2.00000
28 -5.7113 2.00000
29 -2.7289 1.03041
30 -0.0792 -0.00000
31 0.3117 -0.00000
32 0.9059 -0.00000
33 0.9441 -0.00000
34 1.1655 -0.00000
35 1.2619 -0.00000
36 1.4664 -0.00000
37 1.5530 -0.00000
38 1.6840 -0.00000
39 1.8552 -0.00000
40 2.2451 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2346 2.00000
2 -24.4761 2.00000
3 -24.2970 2.00000
4 -24.1982 2.00000
5 -16.7464 2.00000
6 -16.0994 2.00000
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8 -15.9197 2.00000
9 -12.6192 2.00000
10 -11.4364 2.00000
11 -11.2655 2.00000
12 -11.2004 2.00000
13 -10.3670 2.00000
14 -10.2710 2.00000
15 -10.1235 2.00000
16 -10.1125 2.00000
17 -10.0306 2.00000
18 -9.7754 2.00000
19 -9.7238 2.00000
20 -9.6136 2.00000
21 -7.6547 2.00000
22 -7.1878 2.00000
23 -6.9130 2.00000
24 -6.6231 2.00000
25 -6.4006 2.00000
26 -6.1512 2.00000
27 -6.0426 2.00000
28 -5.7106 2.00000
29 -2.7205 0.95971
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31 0.1790 -0.00000
32 0.8628 -0.00000
33 1.0849 -0.00000
34 1.2082 -0.00000
35 1.2783 -0.00000
36 1.4365 -0.00000
37 1.5082 -0.00000
38 1.6649 -0.00000
39 1.9048 -0.00000
40 2.2419 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2347 2.00000
2 -24.4760 2.00000
3 -24.2970 2.00000
4 -24.1981 2.00000
5 -16.7459 2.00000
6 -16.1000 2.00000
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10 -11.4363 2.00000
11 -11.2654 2.00000
12 -11.1984 2.00000
13 -10.3645 2.00000
14 -10.2723 2.00000
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23 -6.9104 2.00000
24 -6.6234 2.00000
25 -6.4022 2.00000
26 -6.1508 2.00000
27 -6.0402 2.00000
28 -5.7134 2.00000
29 -2.7305 1.04411
30 0.1994 -0.00000
31 0.2533 -0.00000
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33 0.7634 -0.00000
34 1.1156 -0.00000
35 1.3018 -0.00000
36 1.5165 -0.00000
37 1.7055 -0.00000
38 1.8455 -0.00000
39 1.9160 -0.00000
40 2.0256 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2346 2.00000
2 -24.4760 2.00000
3 -24.2969 2.00000
4 -24.1982 2.00000
5 -16.7463 2.00000
6 -16.0997 2.00000
7 -15.9995 2.00000
8 -15.9197 2.00000
9 -12.6194 2.00000
10 -11.4368 2.00000
11 -11.2655 2.00000
12 -11.2001 2.00000
13 -10.3647 2.00000
14 -10.2716 2.00000
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17 -10.0308 2.00000
18 -9.7757 2.00000
19 -9.7234 2.00000
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22 -7.1889 2.00000
23 -6.9119 2.00000
24 -6.6233 2.00000
25 -6.4013 2.00000
26 -6.1502 2.00000
27 -6.0420 2.00000
28 -5.7106 2.00000
29 -2.7287 1.02857
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31 0.2718 -0.00000
32 0.5487 -0.00000
33 0.7494 -0.00000
34 1.0967 -0.00000
35 1.3433 -0.00000
36 1.5366 -0.00000
37 1.7331 -0.00000
38 1.7977 -0.00000
39 1.9212 -0.00000
40 2.1182 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2346 2.00000
2 -24.4761 2.00000
3 -24.2968 2.00000
4 -24.1982 2.00000
5 -16.7459 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2343 2.00000
2 -24.4757 2.00000
3 -24.2965 2.00000
4 -24.1978 2.00000
5 -16.7456 2.00000
6 -16.0993 2.00000
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10 -11.4359 2.00000
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14 -10.2725 2.00000
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20 -9.6127 2.00000
21 -7.6538 2.00000
22 -7.1866 2.00000
23 -6.9098 2.00000
24 -6.6223 2.00000
25 -6.4013 2.00000
26 -6.1491 2.00000
27 -6.0406 2.00000
28 -5.7118 2.00000
29 -2.7299 1.03896
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36 1.2584 -0.00000
37 1.3708 -0.00000
38 2.0637 -0.00000
39 2.2738 -0.00000
40 2.2826 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.366 -0.006 -0.003 0.002 -0.012 -0.005 0.003
27.366 38.196 -0.009 -0.004 0.002 -0.016 -0.007 0.004
-0.006 -0.009 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.002 0.002 0.000 0.001 4.347 0.001 0.002 8.109
-0.012 -0.016 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.109 0.002 0.002 15.138 0.003
0.003 0.004 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.925 -6.876 -0.024 0.028 -0.158 0.003 -0.014 0.060
-6.876 3.841 0.063 0.004 0.092 -0.013 0.003 -0.032
-0.024 0.063 5.880 0.083 0.253 -1.933 -0.042 -0.111
0.028 0.004 0.083 5.880 0.386 -0.042 -1.926 -0.162
-0.158 0.092 0.253 0.386 5.908 -0.111 -0.161 -1.926
0.003 -0.013 -1.933 -0.042 -0.111 0.659 0.018 0.044
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0.060 -0.032 -0.111 -0.162 -1.926 0.044 0.064 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.49608 451.19579 554.46102 -224.79884 123.79038 2.00086
Hartree 1469.11019 1237.63810 1305.54953 -155.71642 80.20105 -11.40444
E(xc) -233.51666 -233.67667 -233.65694 -0.08607 0.24084 0.13375
Local -2865.34216 -2315.84802 -2483.37135 372.69630 -196.69515 12.77061
n-local -116.03854 -119.25044 -118.28022 -2.00413 1.11561 0.51806
augment 21.77108 22.64998 22.38629 0.61315 -0.58878 -0.26644
Kinetic 928.96138 941.16499 936.90140 9.27116 -8.00424 -3.72144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3111027 -3.8787466 -3.7627480 -0.0248589 0.0597111 0.0309477
in kB -5.3049737 -6.2144398 -6.0285896 -0.0398284 0.0956677 0.0495837
external PRESSURE = -5.8493344 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.246E+01 0.225E+02 0.524E+00 -.313E+01 -.200E+02 0.629E+00 0.617E+00 -.250E+01 -.125E+01 0.126E-02 -.179E-02 0.330E-02
-.157E+03 -.179E+03 -.137E+02 0.182E+03 0.189E+03 0.350E+02 -.246E+02 -.916E+01 -.214E+02 0.132E-02 0.994E-02 0.222E-03
-.180E+02 0.166E+03 -.198E+03 0.142E+02 -.199E+03 0.207E+03 0.389E+01 0.327E+02 -.919E+01 -.170E-02 -.579E-02 0.251E-02
0.311E+02 0.170E+03 0.146E+03 -.536E+02 -.181E+03 -.162E+03 0.225E+02 0.106E+02 0.160E+02 0.606E-02 0.635E-02 -.742E-02
0.185E+03 0.101E+03 0.125E+03 -.190E+03 -.120E+03 -.154E+03 0.502E+01 0.190E+02 0.285E+02 -.495E-02 0.196E-02 -.112E-02
0.183E+02 -.160E+03 0.154E+03 -.203E+02 0.164E+03 -.159E+03 0.204E+01 -.415E+01 0.520E+01 0.252E-02 -.910E-03 -.536E-02
-.739E+02 -.994E+02 -.182E+03 0.764E+02 0.104E+03 0.187E+03 -.242E+01 -.478E+01 -.448E+01 -.198E-03 -.443E-02 0.195E-02
-.182E+03 0.112E+03 0.464E+02 0.189E+03 -.115E+03 -.467E+02 -.708E+01 0.282E+01 0.367E+00 -.123E-02 0.444E-02 0.248E-02
0.195E+03 -.504E+02 -.777E+02 -.201E+03 0.527E+02 0.812E+02 0.557E+01 -.222E+01 -.347E+01 0.925E-03 -.189E-02 0.614E-02
-.192E+02 -.749E+02 0.884E+01 0.210E+02 0.802E+02 -.808E+01 -.182E+01 -.532E+01 -.783E+00 0.317E-03 -.322E-03 -.520E-03
0.642E+02 -.321E+02 0.296E+02 -.698E+02 0.322E+02 -.300E+02 0.560E+01 -.767E-01 0.346E+00 0.169E-03 -.168E-03 -.621E-03
-.224E+02 -.318E+01 0.748E+02 0.244E+02 0.130E+01 -.796E+02 -.198E+01 0.189E+01 0.486E+01 -.151E-03 0.215E-03 -.131E-03
0.300E+02 -.634E+02 -.352E+02 -.335E+02 0.678E+02 0.355E+02 0.351E+01 -.435E+01 -.284E+00 -.123E-03 -.553E-03 0.326E-03
-.702E+02 -.350E+02 -.132E+02 0.753E+02 0.370E+02 0.116E+02 -.501E+01 -.202E+01 0.160E+01 -.704E-04 -.592E-03 0.310E-03
-.139E+02 0.159E+02 -.738E+02 0.143E+02 -.182E+02 0.789E+02 -.458E+00 0.230E+01 -.516E+01 -.164E-03 -.202E-03 -.372E-03
-.609E+02 -.214E+02 0.430E+02 0.642E+02 0.250E+02 -.459E+02 -.324E+01 -.360E+01 0.292E+01 -.591E-03 0.400E-03 0.352E-03
-.218E+02 0.680E+02 0.361E+02 0.217E+02 -.731E+02 -.388E+02 0.451E-01 0.504E+01 0.268E+01 -.295E-03 0.390E-03 0.814E-04
-.504E+02 0.305E+02 -.498E+02 0.524E+02 -.312E+02 0.550E+02 -.204E+01 0.704E+00 -.524E+01 -.376E-03 0.733E-03 -.912E-04
0.182E+02 -.536E+02 -.521E+02 -.166E+02 0.576E+02 0.557E+02 -.161E+01 -.392E+01 -.361E+01 0.160E-03 -.407E-03 0.989E-03
0.520E+02 0.422E+02 -.421E+02 -.547E+02 -.463E+02 0.450E+02 0.260E+01 0.408E+01 -.293E+01 0.198E-03 0.695E-04 0.789E-03
0.626E+02 -.322E+02 0.325E+02 -.663E+02 0.345E+02 -.361E+02 0.370E+01 -.234E+01 0.359E+01 -.423E-03 0.928E-04 0.519E-04
0.263E+02 0.417E+02 0.328E+02 -.263E+02 -.417E+02 -.328E+02 0.858E-01 -.317E-02 0.187E-01 -.142E-03 0.262E-03 -.270E-03
-----------------------------------------------------------------------------------------------
-.498E+01 -.347E+02 -.831E+01 0.249E-13 -.924E-13 -.355E-13 0.499E+01 0.347E+02 0.832E+01 0.253E-02 0.780E-02 0.358E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19837 6.37027 4.90238 -0.049513 -0.024334 -0.098353
5.81720 7.83497 4.48688 -0.006001 0.036976 -0.052865
5.60835 6.14041 6.46950 0.017612 -0.061113 -0.030487
5.78338 5.12469 3.97316 0.023175 0.000081 0.044757
3.60180 6.26298 4.58949 0.025386 -0.051522 -0.002556
5.36530 8.62895 3.38369 -0.017663 0.033922 -0.013238
6.06865 7.15513 7.36444 0.039142 0.053719 0.098178
7.14411 4.66665 3.94075 -0.044542 0.030034 -0.002754
2.53732 6.81707 5.35285 -0.009322 0.083874 0.008644
5.72225 9.65849 3.53898 -0.004671 -0.060492 -0.023292
4.26439 8.63807 3.32473 0.026262 0.011930 -0.007590
5.76164 8.24718 2.42707 0.028287 0.006716 0.056475
5.36653 8.00365 7.41381 -0.000739 -0.026746 0.014254
7.05071 7.54218 7.05055 0.006657 -0.013024 0.015146
6.15709 6.70547 8.36510 -0.008985 0.003596 -0.056955
7.76986 5.37421 3.37673 0.038418 0.005331 0.027312
7.13613 3.69576 3.42428 0.007837 0.013296 0.008478
7.53709 4.53770 4.96053 0.008274 0.011842 -0.012861
2.87613 7.59164 6.06134 0.015069 0.012982 -0.000856
2.03268 6.02357 5.92304 -0.023969 -0.044259 0.010157
1.81924 7.27272 4.65586 -0.061454 0.011280 0.021927
4.76549 4.00589 3.13070 -0.009258 -0.034088 -0.003522
-----------------------------------------------------------------------------------
total drift: 0.004646 -0.006470 0.010573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0287550702 eV
energy without entropy= -115.9724139499 energy(sigma->0) = -116.00997470
d Force = 0.1872968E-02[ 0.152E-02, 0.222E-02] d Energy = 0.1896117E-02-0.231E-04
d Force = 0.1110185E+01[ 0.113E+01, 0.109E+01] d Ewald = 0.1110191E+01-0.598E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001896 1 .order -0.001873 -0.002223 -0.001523
(g-gl).g = 0.661E-02 g.g = 0.658E-02 gl.gl = 0.615E-02
g(Force) = 0.658E-02 g(Stress)= 0.000E+00 ortho = 0.546E-04
gamma = 1.07508
trial = 0.33497
opt step = 1.06318 (harmonic = 1.06318) maximal distance =0.01746504
next E = -116.030387 (d E = -0.00353)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3727789E-02 (-0.3997843E+00)
number of electron 56.9999968 magnetization
augmentation part 3.0717986 magnetization
free energy = -0.116025023760E+03 energy without entropy= -0.115968679137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5907969E-02 (-0.7411771E-02)
number of electron 56.9999968 magnetization
augmentation part 3.0725632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
1.1378
free energy = -0.116030931729E+03 energy without entropy= -0.115974587154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.4188562E-03 (-0.2169527E-03)
number of electron 56.9999968 magnetization
augmentation part 3.0723840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
0.9655 2.3551
free energy = -0.116030512873E+03 energy without entropy= -0.115974168487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3420063E-04 (-0.9049165E-04)
number of electron 56.9999968 magnetization
augmentation part 3.0722846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.3659 1.0542 1.0542
free energy = -0.116030478672E+03 energy without entropy= -0.115974134382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1077413E-04 (-0.1571185E-04)
number of electron 56.9999968 magnetization
augmentation part 3.0724156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
2.4722 0.8115 1.1940 1.1940
free energy = -0.116030489447E+03 energy without entropy= -0.115974145159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1714169E-05 (-0.1389395E-05)
number of electron 56.9999968 magnetization
augmentation part 3.0724156 magnetization
free energy = -0.116030491161E+03 energy without entropy= -0.115974146909E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6278 2 -79.7873 3 -79.7841 4 -80.2799 5 -79.7448
6 -58.8756 7 -58.8946 8 -58.9495 9 -58.9661 10 -41.0924
11 -41.1235 12 -41.1110 13 -41.1779 14 -41.1114 15 -41.1389
16 -41.2241 17 -41.1542 18 -41.2256 19 -41.2953 20 -41.1398
21 -41.1445 22 -39.1311
E-fermi : -2.7258 XC(G=0): -2.5357 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2305 2.00000
2 -24.4749 2.00000
3 -24.3001 2.00000
4 -24.1984 2.00000
5 -16.7334 2.00000
6 -16.0945 2.00000
7 -15.9991 2.00000
8 -15.9087 2.00000
9 -12.6193 2.00000
10 -11.4311 2.00000
11 -11.2667 2.00000
12 -11.1932 2.00000
13 -10.3628 2.00000
14 -10.2648 2.00000
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16 -10.1157 2.00000
17 -10.0231 2.00000
18 -9.7778 2.00000
19 -9.7189 2.00000
20 -9.6101 2.00000
21 -7.6413 2.00000
22 -7.1963 2.00000
23 -6.9070 2.00000
24 -6.6272 2.00000
25 -6.3913 2.00000
26 -6.1698 2.00000
27 -6.0509 2.00000
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29 -2.7203 0.95369
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33 0.9664 -0.00000
34 1.0584 -0.00000
35 1.1904 -0.00000
36 1.2393 -0.00000
37 1.8273 -0.00000
38 1.9160 -0.00000
39 2.1027 -0.00000
40 2.1825 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2310 2.00000
2 -24.4753 2.00000
3 -24.3006 2.00000
4 -24.1988 2.00000
5 -16.7331 2.00000
6 -16.0945 2.00000
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8 -15.9100 2.00000
9 -12.6188 2.00000
10 -11.4310 2.00000
11 -11.2670 2.00000
12 -11.1934 2.00000
13 -10.3639 2.00000
14 -10.2668 2.00000
15 -10.1168 2.00000
16 -10.1155 2.00000
17 -10.0222 2.00000
18 -9.7782 2.00000
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20 -9.6107 2.00000
21 -7.6437 2.00000
22 -7.1953 2.00000
23 -6.9065 2.00000
24 -6.6277 2.00000
25 -6.3931 2.00000
26 -6.1702 2.00000
27 -6.0513 2.00000
28 -5.7198 2.00000
29 -2.7226 0.97285
30 0.0293 -0.00000
31 0.1836 -0.00000
32 0.7566 -0.00000
33 1.1108 -0.00000
34 1.2910 -0.00000
35 1.3910 -0.00000
36 1.4040 -0.00000
37 1.6171 -0.00000
38 1.6824 -0.00000
39 1.7889 -0.00000
40 2.1341 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2310 2.00000
2 -24.4753 2.00000
3 -24.3006 2.00000
4 -24.1988 2.00000
5 -16.7334 2.00000
6 -16.0951 2.00000
7 -15.9992 2.00000
8 -15.9089 2.00000
9 -12.6197 2.00000
10 -11.4319 2.00000
11 -11.2673 2.00000
12 -11.1935 2.00000
13 -10.3611 2.00000
14 -10.2657 2.00000
15 -10.1187 2.00000
16 -10.1164 2.00000
17 -10.0234 2.00000
18 -9.7785 2.00000
19 -9.7192 2.00000
20 -9.6104 2.00000
21 -7.6399 2.00000
22 -7.1983 2.00000
23 -6.9068 2.00000
24 -6.6283 2.00000
25 -6.3926 2.00000
26 -6.1701 2.00000
27 -6.0519 2.00000
28 -5.7177 2.00000
29 -2.7293 1.02963
30 -0.0837 -0.00000
31 0.3236 -0.00000
32 0.8936 -0.00000
33 0.9415 -0.00000
34 1.1642 -0.00000
35 1.2570 -0.00000
36 1.4725 -0.00000
37 1.5568 -0.00000
38 1.6890 -0.00000
39 1.8645 -0.00000
40 2.2431 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2309 2.00000
2 -24.4753 2.00000
3 -24.3007 2.00000
4 -24.1988 2.00000
5 -16.7334 2.00000
6 -16.0942 2.00000
7 -16.0001 2.00000
8 -15.9089 2.00000
9 -12.6190 2.00000
10 -11.4315 2.00000
11 -11.2673 2.00000
12 -11.1952 2.00000
13 -10.3638 2.00000
14 -10.2658 2.00000
15 -10.1168 2.00000
16 -10.1121 2.00000
17 -10.0236 2.00000
18 -9.7798 2.00000
19 -9.7194 2.00000
20 -9.6111 2.00000
21 -7.6419 2.00000
22 -7.1968 2.00000
23 -6.9077 2.00000
24 -6.6277 2.00000
25 -6.3924 2.00000
26 -6.1696 2.00000
27 -6.0534 2.00000
28 -5.7169 2.00000
29 -2.7211 0.96045
30 -0.0230 -0.00000
31 0.1772 -0.00000
32 0.8589 -0.00000
33 1.0897 -0.00000
34 1.2070 -0.00000
35 1.2850 -0.00000
36 1.4342 -0.00000
37 1.5084 -0.00000
38 1.6729 -0.00000
39 1.9009 -0.00000
40 2.2405 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2310 2.00000
2 -24.4752 2.00000
3 -24.3006 2.00000
4 -24.1987 2.00000
5 -16.7329 2.00000
6 -16.0948 2.00000
7 -15.9992 2.00000
8 -15.9101 2.00000
9 -12.6188 2.00000
10 -11.4314 2.00000
11 -11.2671 2.00000
12 -11.1931 2.00000
13 -10.3614 2.00000
14 -10.2670 2.00000
15 -10.1191 2.00000
16 -10.1156 2.00000
17 -10.0219 2.00000
18 -9.7784 2.00000
19 -9.7212 2.00000
20 -9.6104 2.00000
21 -7.6414 2.00000
22 -7.1966 2.00000
23 -6.9053 2.00000
24 -6.6279 2.00000
25 -6.3940 2.00000
26 -6.1693 2.00000
27 -6.0509 2.00000
28 -5.7198 2.00000
29 -2.7309 1.04330
30 0.1990 -0.00000
31 0.2515 -0.00000
32 0.5836 -0.00000
33 0.7617 -0.00000
34 1.1106 -0.00000
35 1.2969 -0.00000
36 1.5107 -0.00000
37 1.7001 -0.00000
38 1.8417 -0.00000
39 1.9248 -0.00000
40 2.0257 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2309 2.00000
2 -24.4752 2.00000
3 -24.3006 2.00000
4 -24.1988 2.00000
5 -16.7333 2.00000
6 -16.0945 2.00000
7 -16.0000 2.00000
8 -15.9089 2.00000
9 -12.6192 2.00000
10 -11.4319 2.00000
11 -11.2672 2.00000
12 -11.1948 2.00000
13 -10.3616 2.00000
14 -10.2663 2.00000
15 -10.1172 2.00000
16 -10.1141 2.00000
17 -10.0235 2.00000
18 -9.7801 2.00000
19 -9.7190 2.00000
20 -9.6108 2.00000
21 -7.6397 2.00000
22 -7.1979 2.00000
23 -6.9068 2.00000
24 -6.6279 2.00000
25 -6.3930 2.00000
26 -6.1686 2.00000
27 -6.0528 2.00000
28 -5.7169 2.00000
29 -2.7291 1.02791
30 0.1320 -0.00000
31 0.2649 -0.00000
32 0.5595 -0.00000
33 0.7625 -0.00000
34 1.0885 -0.00000
35 1.3462 -0.00000
36 1.5266 -0.00000
37 1.7314 -0.00000
38 1.7985 -0.00000
39 1.9262 -0.00000
40 2.1147 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2310 2.00000
2 -24.4753 2.00000
3 -24.3005 2.00000
4 -24.1988 2.00000
5 -16.7329 2.00000
6 -16.0940 2.00000
7 -16.0001 2.00000
8 -15.9100 2.00000
9 -12.6182 2.00000
10 -11.4309 2.00000
11 -11.2671 2.00000
12 -11.1946 2.00000
13 -10.3642 2.00000
14 -10.2673 2.00000
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16 -10.1126 2.00000
17 -10.0223 2.00000
18 -9.7796 2.00000
19 -9.7214 2.00000
20 -9.6109 2.00000
21 -7.6438 2.00000
22 -7.1950 2.00000
23 -6.9062 2.00000
24 -6.6276 2.00000
25 -6.3935 2.00000
26 -6.1691 2.00000
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35 1.4020 -0.00000
36 1.5580 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2306 2.00000
2 -24.4749 2.00000
3 -24.3002 2.00000
4 -24.1984 2.00000
5 -16.7326 2.00000
6 -16.0941 2.00000
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14 -10.2673 2.00000
15 -10.1160 2.00000
16 -10.1142 2.00000
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19 -9.7206 2.00000
20 -9.6103 2.00000
21 -7.6409 2.00000
22 -7.1954 2.00000
23 -6.9047 2.00000
24 -6.6269 2.00000
25 -6.3931 2.00000
26 -6.1675 2.00000
27 -6.0513 2.00000
28 -5.7182 2.00000
29 -2.7303 1.03819
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36 1.2648 -0.00000
37 1.3765 -0.00000
38 2.0621 -0.00000
39 2.2719 -0.00000
40 2.2825 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.611 27.368 -0.006 -0.003 0.001 -0.011 -0.006 0.002
27.368 38.198 -0.008 -0.004 0.002 -0.015 -0.008 0.003
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.002 0.000 0.001 4.347 0.001 0.002 8.109
-0.011 -0.015 8.109 0.001 0.001 15.137 0.002 0.002
-0.006 -0.008 0.001 8.109 0.002 0.002 15.138 0.003
0.002 0.003 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.827 -6.817 -0.017 0.031 -0.177 0.001 -0.016 0.067
-6.817 3.807 0.059 0.003 0.103 -0.011 0.004 -0.037
-0.017 0.059 5.837 0.060 0.262 -1.916 -0.034 -0.114
0.031 0.003 0.060 5.814 0.386 -0.034 -1.901 -0.162
-0.177 0.103 0.262 0.386 5.904 -0.114 -0.161 -1.924
0.001 -0.011 -1.916 -0.034 -0.114 0.653 0.015 0.045
-0.016 0.004 -0.034 -1.901 -0.161 0.015 0.646 0.064
0.067 -0.037 -0.114 -0.162 -1.924 0.045 0.064 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.31979 442.47312 560.79579 -223.34795 119.92297 0.32158
Hartree 1468.32373 1231.24253 1310.18956 -155.07123 77.82716 -12.60752
E(xc) -233.46949 -233.62883 -233.59545 -0.08545 0.24111 0.13256
Local -2864.41769 -2301.01234 -2494.12193 370.73849 -190.57893 15.59819
n-local -115.94412 -119.22274 -118.21379 -1.91112 1.04297 0.52406
augment 21.76024 22.65032 22.34838 0.59351 -0.57941 -0.26726
Kinetic 928.82906 941.13595 936.27472 9.02433 -7.88633 -3.74999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3509604 -4.1144457 -4.0751874 -0.0594212 -0.0104710 -0.0483961
in kB -5.3688328 -6.5920716 -6.5291729 -0.0952032 -0.0167764 -0.0775392
external PRESSURE = -6.1633591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.295E+01 0.216E+02 0.117E+01 -.358E+01 -.192E+02 0.659E-01 0.696E+00 -.254E+01 -.129E+01 0.380E-03 0.212E-02 0.221E-02
-.156E+03 -.181E+03 -.163E+02 0.180E+03 0.190E+03 0.379E+02 -.245E+02 -.951E+01 -.217E+02 0.234E-03 0.116E-01 0.186E-02
-.177E+02 0.166E+03 -.197E+03 0.139E+02 -.199E+03 0.206E+03 0.383E+01 0.328E+02 -.908E+01 -.389E-02 -.241E-02 0.699E-03
0.315E+02 0.169E+03 0.148E+03 -.541E+02 -.179E+03 -.164E+03 0.225E+02 0.104E+02 0.163E+02 0.405E-02 0.115E-01 -.914E-02
0.185E+03 0.100E+03 0.127E+03 -.190E+03 -.119E+03 -.156E+03 0.529E+01 0.189E+02 0.288E+02 -.810E-02 0.565E-02 -.117E-02
0.178E+02 -.159E+03 0.154E+03 -.198E+02 0.163E+03 -.160E+03 0.200E+01 -.410E+01 0.525E+01 0.325E-02 -.379E-02 -.369E-02
-.739E+02 -.984E+02 -.182E+03 0.763E+02 0.103E+03 0.187E+03 -.242E+01 -.476E+01 -.452E+01 -.169E-03 -.176E-02 0.385E-02
-.183E+03 0.113E+03 0.457E+02 0.190E+03 -.115E+03 -.460E+02 -.705E+01 0.284E+01 0.311E+00 -.184E-02 0.703E-02 0.322E-02
0.195E+03 -.500E+02 -.791E+02 -.200E+03 0.523E+02 0.825E+02 0.551E+01 -.215E+01 -.359E+01 0.181E-02 -.138E-02 0.741E-02
-.192E+02 -.749E+02 0.912E+01 0.210E+02 0.801E+02 -.839E+01 -.181E+01 -.531E+01 -.772E+00 0.209E-03 -.899E-03 -.642E-03
0.641E+02 -.319E+02 0.302E+02 -.696E+02 0.320E+02 -.306E+02 0.559E+01 -.827E-01 0.404E+00 0.201E-03 -.458E-03 -.814E-03
-.229E+02 -.274E+01 0.745E+02 0.249E+02 0.834E+00 -.792E+02 -.201E+01 0.193E+01 0.481E+01 -.309E-03 0.752E-04 0.185E-04
0.299E+02 -.634E+02 -.354E+02 -.335E+02 0.677E+02 0.358E+02 0.352E+01 -.436E+01 -.306E+00 -.262E-03 -.646E-03 0.490E-03
-.702E+02 -.349E+02 -.132E+02 0.753E+02 0.370E+02 0.116E+02 -.502E+01 -.202E+01 0.161E+01 -.292E-03 -.505E-03 0.437E-03
-.139E+02 0.166E+02 -.737E+02 0.144E+02 -.189E+02 0.788E+02 -.459E+00 0.236E+01 -.514E+01 -.361E-03 0.143E-03 -.385E-03
-.613E+02 -.214E+02 0.424E+02 0.646E+02 0.249E+02 -.452E+02 -.327E+01 -.358E+01 0.286E+01 -.510E-03 0.119E-02 0.412E-03
-.220E+02 0.682E+02 0.359E+02 0.220E+02 -.732E+02 -.386E+02 0.291E-01 0.504E+01 0.267E+01 -.470E-03 0.405E-03 -.800E-04
-.500E+02 0.306E+02 -.500E+02 0.520E+02 -.313E+02 0.553E+02 -.199E+01 0.702E+00 -.525E+01 -.498E-03 0.136E-02 0.192E-03
0.181E+02 -.535E+02 -.522E+02 -.165E+02 0.574E+02 0.558E+02 -.160E+01 -.391E+01 -.360E+01 0.112E-03 -.614E-03 0.110E-02
0.517E+02 0.424E+02 -.423E+02 -.543E+02 -.465E+02 0.452E+02 0.258E+01 0.410E+01 -.294E+01 0.620E-03 0.647E-03 0.909E-03
0.626E+02 -.320E+02 0.319E+02 -.663E+02 0.343E+02 -.353E+02 0.369E+01 -.230E+01 0.352E+01 -.179E-03 0.165E-03 0.464E-03
0.262E+02 0.419E+02 0.324E+02 -.263E+02 -.419E+02 -.324E+02 0.845E-01 -.328E-02 0.190E-01 -.617E-03 0.481E-03 -.467E-03
-----------------------------------------------------------------------------------------------
-.521E+01 -.344E+02 -.830E+01 0.153E-12 0.142E-12 -.782E-13 0.522E+01 0.344E+02 0.831E+01 -.664E-02 0.299E-01 0.688E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19245 6.37845 4.89682 0.063712 -0.137857 -0.051098
5.81376 7.84529 4.48788 -0.056198 -0.010985 -0.052071
5.60482 6.13579 6.46440 0.004032 0.025160 -0.072658
5.78529 5.13378 3.96389 -0.105666 0.116249 0.071260
3.59602 6.26766 4.58546 0.051740 -0.040602 0.011490
5.36856 8.62821 3.37353 0.000270 0.070873 -0.033551
6.06784 7.14819 7.36540 0.029628 -0.042985 0.036282
7.14293 4.67498 3.94371 0.041453 0.017766 0.015415
2.53775 6.81537 5.36201 -0.137021 0.162344 -0.096173
5.72469 9.65926 3.52586 -0.015960 -0.078861 -0.049114
4.26755 8.63788 3.30381 0.047908 0.002710 0.009122
5.77298 8.23750 2.42261 0.020889 0.025917 0.086624
5.36769 7.99638 7.41904 -0.029946 -0.005530 0.022227
7.04890 7.53501 7.05009 0.024221 -0.011160 0.020093
6.15652 6.68886 8.36109 -0.002411 0.022287 -0.039824
7.77781 5.38147 3.38655 0.015289 -0.014635 0.029574
7.13835 3.70293 3.42914 0.017112 0.018080 0.001830
7.52708 4.54598 4.96731 0.007941 0.008753 -0.019539
2.87763 7.59029 6.07058 0.024101 -0.004082 -0.020049
2.03880 6.01905 5.93319 -0.017067 -0.048395 0.005975
1.81071 7.27244 4.66782 0.022101 -0.043258 0.126195
4.76558 4.00287 3.13568 -0.006129 -0.031788 -0.002010
-----------------------------------------------------------------------------------
total drift: 0.003394 -0.004995 0.020285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0304911607 eV
energy without entropy= -115.9741469086 energy(sigma->0) = -116.01170974
d Force = 0.1690931E-02[ 0.715E-04, 0.331E-02] d Energy = 0.1736091E-02-0.452E-04
d Force = 0.2564109E+01[ 0.267E+01, 0.246E+01] d Ewald = 0.2564180E+01-0.715E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5689204E-03 (-0.8205706E-01)
number of electron 56.9999968 magnetization
augmentation part 3.0715924 magnetization
free energy = -0.116031058367E+03 energy without entropy= -0.115974712202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1264474E-02 (-0.1549582E-02)
number of electron 56.9999968 magnetization
augmentation part 3.0712356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1097
1.1097
free energy = -0.116032322841E+03 energy without entropy= -0.115975976788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.8225448E-04 (-0.3851045E-04)
number of electron 56.9999968 magnetization
augmentation part 3.0714014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
0.9733 2.3759
free energy = -0.116032240586E+03 energy without entropy= -0.115975894628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2608702E-05 (-0.2398398E-04)
number of electron 56.9999968 magnetization
augmentation part 3.0714192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.3511 1.0119 1.0119
free energy = -0.116032243195E+03 energy without entropy= -0.115975897294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1593400E-05 (-0.4061142E-05)
number of electron 56.9999968 magnetization
augmentation part 3.0714192 magnetization
free energy = -0.116032244788E+03 energy without entropy= -0.115975898887E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6232 2 -79.7825 3 -79.7730 4 -80.2813 5 -79.7423
6 -58.8701 7 -58.8946 8 -58.9513 9 -58.9696 10 -41.1025
11 -41.1246 12 -41.1137 13 -41.1794 14 -41.1153 15 -41.1534
16 -41.2266 17 -41.1538 18 -41.2257 19 -41.2999 20 -41.1288
21 -41.1631 22 -39.1335
E-fermi : -2.7323 XC(G=0): -2.5470 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2238 2.00000
2 -24.4691 2.00000
3 -24.2854 2.00000
4 -24.1858 2.00000
5 -16.7319 2.00000
6 -16.0951 2.00000
7 -15.9992 2.00000
8 -15.9119 2.00000
9 -12.6145 2.00000
10 -11.4240 2.00000
11 -11.2625 2.00000
12 -11.1862 2.00000
13 -10.3597 2.00000
14 -10.2626 2.00000
15 -10.1146 2.00000
16 -10.1099 2.00000
17 -10.0198 2.00000
18 -9.7745 2.00000
19 -9.7158 2.00000
20 -9.6113 2.00000
21 -7.6438 2.00000
22 -7.1982 2.00000
23 -6.9089 2.00000
24 -6.6283 2.00000
25 -6.3918 2.00000
26 -6.1717 2.00000
27 -6.0492 2.00000
28 -5.7153 2.00000
29 -2.7269 0.95417
30 -0.2409 -0.00000
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32 0.8554 -0.00000
33 0.9645 -0.00000
34 1.0515 -0.00000
35 1.1857 -0.00000
36 1.2328 -0.00000
37 1.8246 -0.00000
38 1.9083 -0.00000
39 2.0850 -0.00000
40 2.1767 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4694 2.00000
3 -24.2859 2.00000
4 -24.1863 2.00000
5 -16.7316 2.00000
6 -16.0951 2.00000
7 -15.9994 2.00000
8 -15.9132 2.00000
9 -12.6140 2.00000
10 -11.4240 2.00000
11 -11.2627 2.00000
12 -11.1865 2.00000
13 -10.3607 2.00000
14 -10.2645 2.00000
15 -10.1156 2.00000
16 -10.1095 2.00000
17 -10.0189 2.00000
18 -9.7749 2.00000
19 -9.7185 2.00000
20 -9.6119 2.00000
21 -7.6463 2.00000
22 -7.1972 2.00000
23 -6.9084 2.00000
24 -6.6288 2.00000
25 -6.3936 2.00000
26 -6.1721 2.00000
27 -6.0496 2.00000
28 -5.7184 2.00000
29 -2.7291 0.97320
30 0.0218 -0.00000
31 0.1814 -0.00000
32 0.7542 -0.00000
33 1.1024 -0.00000
34 1.2887 -0.00000
35 1.3843 -0.00000
36 1.4012 -0.00000
37 1.6087 -0.00000
38 1.6700 -0.00000
39 1.7788 -0.00000
40 2.1281 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4695 2.00000
3 -24.2859 2.00000
4 -24.1862 2.00000
5 -16.7319 2.00000
6 -16.0957 2.00000
7 -15.9993 2.00000
8 -15.9121 2.00000
9 -12.6149 2.00000
10 -11.4249 2.00000
11 -11.2630 2.00000
12 -11.1866 2.00000
13 -10.3580 2.00000
14 -10.2635 2.00000
15 -10.1174 2.00000
16 -10.1106 2.00000
17 -10.0201 2.00000
18 -9.7752 2.00000
19 -9.7162 2.00000
20 -9.6115 2.00000
21 -7.6424 2.00000
22 -7.2001 2.00000
23 -6.9088 2.00000
24 -6.6294 2.00000
25 -6.3931 2.00000
26 -6.1720 2.00000
27 -6.0501 2.00000
28 -5.7164 2.00000
29 -2.7358 1.02931
30 -0.0870 -0.00000
31 0.3143 -0.00000
32 0.8870 -0.00000
33 0.9368 -0.00000
34 1.1630 -0.00000
35 1.2515 -0.00000
36 1.4676 -0.00000
37 1.5494 -0.00000
38 1.6833 -0.00000
39 1.8602 -0.00000
40 2.2395 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4695 2.00000
3 -24.2860 2.00000
4 -24.1863 2.00000
5 -16.7320 2.00000
6 -16.0948 2.00000
7 -16.0002 2.00000
8 -15.9121 2.00000
9 -12.6142 2.00000
10 -11.4245 2.00000
11 -11.2630 2.00000
12 -11.1883 2.00000
13 -10.3606 2.00000
14 -10.2637 2.00000
15 -10.1113 2.00000
16 -10.1105 2.00000
17 -10.0203 2.00000
18 -9.7765 2.00000
19 -9.7164 2.00000
20 -9.6122 2.00000
21 -7.6445 2.00000
22 -7.1987 2.00000
23 -6.9097 2.00000
24 -6.6288 2.00000
25 -6.3930 2.00000
26 -6.1715 2.00000
27 -6.0516 2.00000
28 -5.7155 2.00000
29 -2.7277 0.96088
30 -0.0279 -0.00000
31 0.1699 -0.00000
32 0.8525 -0.00000
33 1.0909 -0.00000
34 1.2037 -0.00000
35 1.2823 -0.00000
36 1.4259 -0.00000
37 1.5025 -0.00000
38 1.6628 -0.00000
39 1.8948 -0.00000
40 2.2328 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4694 2.00000
3 -24.2859 2.00000
4 -24.1862 2.00000
5 -16.7314 2.00000
6 -16.0954 2.00000
7 -15.9994 2.00000
8 -15.9133 2.00000
9 -12.6140 2.00000
10 -11.4244 2.00000
11 -11.2628 2.00000
12 -11.1862 2.00000
13 -10.3583 2.00000
14 -10.2648 2.00000
15 -10.1179 2.00000
16 -10.1097 2.00000
17 -10.0187 2.00000
18 -9.7751 2.00000
19 -9.7183 2.00000
20 -9.6115 2.00000
21 -7.6440 2.00000
22 -7.1985 2.00000
23 -6.9073 2.00000
24 -6.6291 2.00000
25 -6.3945 2.00000
26 -6.1712 2.00000
27 -6.0493 2.00000
28 -5.7185 2.00000
29 -2.7374 1.04283
30 0.1969 -0.00000
31 0.2485 -0.00000
32 0.5708 -0.00000
33 0.7551 -0.00000
34 1.1072 -0.00000
35 1.2917 -0.00000
36 1.5052 -0.00000
37 1.6943 -0.00000
38 1.8373 -0.00000
39 1.9151 -0.00000
40 2.0201 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4694 2.00000
3 -24.2859 2.00000
4 -24.1863 2.00000
5 -16.7318 2.00000
6 -16.0951 2.00000
7 -16.0001 2.00000
8 -15.9121 2.00000
9 -12.6144 2.00000
10 -11.4249 2.00000
11 -11.2629 2.00000
12 -11.1879 2.00000
13 -10.3585 2.00000
14 -10.2642 2.00000
15 -10.1130 2.00000
16 -10.1112 2.00000
17 -10.0203 2.00000
18 -9.7769 2.00000
19 -9.7159 2.00000
20 -9.6117 2.00000
21 -7.6423 2.00000
22 -7.1998 2.00000
23 -6.9089 2.00000
24 -6.6290 2.00000
25 -6.3935 2.00000
26 -6.1704 2.00000
27 -6.0511 2.00000
28 -5.7156 2.00000
29 -2.7356 1.02762
30 0.1292 -0.00000
31 0.2597 -0.00000
32 0.5514 -0.00000
33 0.7534 -0.00000
34 1.0827 -0.00000
35 1.3452 -0.00000
36 1.5218 -0.00000
37 1.7234 -0.00000
38 1.7941 -0.00000
39 1.9199 -0.00000
40 2.1074 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4695 2.00000
3 -24.2858 2.00000
4 -24.1863 2.00000
5 -16.7314 2.00000
6 -16.0946 2.00000
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8 -15.9132 2.00000
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12 -11.1877 2.00000
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19 -9.7183 2.00000
20 -9.6119 2.00000
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22 -7.1968 2.00000
23 -6.9082 2.00000
24 -6.6288 2.00000
25 -6.3940 2.00000
26 -6.1710 2.00000
27 -6.0506 2.00000
28 -5.7177 2.00000
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37 1.8061 -0.00000
38 1.8635 -0.00000
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40 2.1822 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2238 2.00000
2 -24.4691 2.00000
3 -24.2855 2.00000
4 -24.1859 2.00000
5 -16.7311 2.00000
6 -16.0947 2.00000
7 -16.0000 2.00000
8 -15.9130 2.00000
9 -12.6132 2.00000
10 -11.4240 2.00000
11 -11.2626 2.00000
12 -11.1871 2.00000
13 -10.3586 2.00000
14 -10.2651 2.00000
15 -10.1131 2.00000
16 -10.1100 2.00000
17 -10.0186 2.00000
18 -9.7763 2.00000
19 -9.7176 2.00000
20 -9.6113 2.00000
21 -7.6435 2.00000
22 -7.1973 2.00000
23 -6.9067 2.00000
24 -6.6281 2.00000
25 -6.3936 2.00000
26 -6.1694 2.00000
27 -6.0497 2.00000
28 -5.7168 2.00000
29 -2.7368 1.03773
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31 0.4247 -0.00000
32 0.4695 -0.00000
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34 0.8565 -0.00000
35 0.9170 -0.00000
36 1.2523 -0.00000
37 1.3638 -0.00000
38 2.0552 -0.00000
39 2.2638 -0.00000
40 2.2789 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.006 -0.003 0.001 -0.011 -0.006 0.002
27.367 38.198 -0.008 -0.004 0.002 -0.015 -0.008 0.003
-0.006 -0.008 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.002 0.000 0.001 4.346 0.001 0.002 8.109
-0.011 -0.015 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.109 0.002 0.002 15.138 0.003
0.002 0.003 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.825 -6.815 -0.039 0.020 -0.179 0.010 -0.011 0.068
-6.815 3.806 0.072 0.010 0.104 -0.017 0.002 -0.037
-0.039 0.072 5.838 0.068 0.252 -1.916 -0.037 -0.111
0.020 0.010 0.068 5.807 0.380 -0.037 -1.898 -0.159
-0.179 0.104 0.252 0.380 5.911 -0.110 -0.159 -1.927
0.010 -0.017 -1.916 -0.037 -0.110 0.653 0.016 0.044
-0.011 0.002 -0.037 -1.898 -0.159 0.016 0.646 0.063
0.068 -0.037 -0.111 -0.159 -1.927 0.044 0.063 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.01174 439.12866 563.61712 -223.35180 118.52985 -0.19060
Hartree 1468.24405 1228.71747 1312.16308 -155.02728 76.75694 -13.10538
E(xc) -233.46171 -233.61987 -233.58232 -0.08354 0.23911 0.13297
Local -2864.11559 -2295.24431 -2498.76091 370.70908 -188.15286 16.66400
n-local -115.91048 -119.21359 -118.18575 -1.92139 1.05957 0.50420
augment 21.75954 22.65047 22.33357 0.59063 -0.57722 -0.26737
Kinetic 928.81252 941.17395 936.09714 8.99233 -7.86195 -3.75268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4123914 -4.1597000 -4.0705318 -0.0919667 -0.0065645 -0.0148624
in kB -5.4672561 -6.6645770 -6.5217138 -0.1473470 -0.0105175 -0.0238122
external PRESSURE = -6.2178490 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.318E+01 0.209E+02 0.128E+01 -.380E+01 -.185E+02 -.363E-01 0.690E+00 -.242E+01 -.125E+01 0.185E-02 -.419E-02 0.194E-02
-.155E+03 -.182E+03 -.174E+02 0.179E+03 0.191E+03 0.392E+02 -.244E+02 -.963E+01 -.219E+02 -.772E-03 0.979E-02 -.530E-02
-.176E+02 0.166E+03 -.196E+03 0.138E+02 -.199E+03 0.205E+03 0.383E+01 0.328E+02 -.900E+01 -.131E-02 -.710E-02 -.167E-02
0.311E+02 0.168E+03 0.149E+03 -.536E+02 -.179E+03 -.166E+03 0.224E+02 0.104E+02 0.164E+02 -.471E-03 0.139E-01 -.532E-02
0.186E+03 0.999E+02 0.127E+03 -.191E+03 -.119E+03 -.156E+03 0.542E+01 0.188E+02 0.288E+02 -.202E-02 -.573E-03 -.290E-02
0.176E+02 -.159E+03 0.155E+03 -.195E+02 0.163E+03 -.160E+03 0.198E+01 -.409E+01 0.526E+01 0.278E-02 -.304E-03 -.727E-02
-.738E+02 -.978E+02 -.182E+03 0.763E+02 0.102E+03 0.186E+03 -.243E+01 -.473E+01 -.455E+01 0.628E-03 -.572E-02 0.377E-02
-.183E+03 0.113E+03 0.454E+02 0.190E+03 -.115E+03 -.457E+02 -.705E+01 0.285E+01 0.286E+00 0.647E-03 0.487E-02 0.245E-02
0.194E+03 -.499E+02 -.793E+02 -.200E+03 0.521E+02 0.828E+02 0.551E+01 -.219E+01 -.358E+01 -.257E-02 0.551E-03 0.465E-02
-.192E+02 -.749E+02 0.924E+01 0.211E+02 0.802E+02 -.852E+01 -.182E+01 -.533E+01 -.769E+00 0.125E-03 -.859E-03 -.954E-03
0.641E+02 -.318E+02 0.305E+02 -.696E+02 0.318E+02 -.309E+02 0.559E+01 -.800E-01 0.426E+00 0.649E-03 -.472E-04 -.896E-03
-.232E+02 -.251E+01 0.744E+02 0.252E+02 0.583E+00 -.791E+02 -.203E+01 0.196E+01 0.480E+01 -.342E-03 0.485E-03 0.266E-03
0.299E+02 -.633E+02 -.355E+02 -.334E+02 0.676E+02 0.359E+02 0.351E+01 -.436E+01 -.313E+00 -.411E-03 -.331E-03 0.815E-03
-.702E+02 -.349E+02 -.132E+02 0.753E+02 0.369E+02 0.116E+02 -.502E+01 -.203E+01 0.162E+01 0.617E-03 -.681E-03 0.523E-03
-.139E+02 0.169E+02 -.737E+02 0.144E+02 -.192E+02 0.788E+02 -.459E+00 0.240E+01 -.515E+01 -.161E-04 -.361E-03 0.121E-03
-.615E+02 -.213E+02 0.422E+02 0.648E+02 0.249E+02 -.450E+02 -.329E+01 -.358E+01 0.285E+01 0.634E-04 0.593E-03 0.673E-04
-.220E+02 0.682E+02 0.358E+02 0.220E+02 -.732E+02 -.385E+02 0.223E-01 0.504E+01 0.266E+01 0.387E-04 -.400E-04 -.283E-03
-.499E+02 0.307E+02 -.501E+02 0.519E+02 -.314E+02 0.554E+02 -.197E+01 0.704E+00 -.526E+01 0.156E-03 0.709E-03 0.996E-04
0.180E+02 -.534E+02 -.523E+02 -.164E+02 0.573E+02 0.558E+02 -.162E+01 -.390E+01 -.361E+01 -.519E-03 -.684E-04 0.988E-03
0.515E+02 0.425E+02 -.423E+02 -.540E+02 -.466E+02 0.452E+02 0.254E+01 0.410E+01 -.293E+01 -.504E-03 0.150E-03 0.793E-03
0.627E+02 -.320E+02 0.317E+02 -.665E+02 0.343E+02 -.351E+02 0.372E+01 -.231E+01 0.352E+01 -.818E-03 0.221E-03 0.587E-04
0.261E+02 0.419E+02 0.322E+02 -.262E+02 -.420E+02 -.323E+02 0.835E-01 -.385E-02 0.188E-01 -.214E-03 0.222E-03 -.535E-03
-----------------------------------------------------------------------------------------------
-.529E+01 -.344E+02 -.835E+01 0.117E-12 -.711E-14 -.639E-13 0.529E+01 0.344E+02 0.838E+01 -.242E-02 0.112E-01 -.858E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.19052 6.38059 4.89381 0.072164 -0.088462 -0.008279
5.81163 7.84974 4.48776 -0.075921 -0.043047 -0.044603
5.60330 6.13402 6.46136 0.013001 0.063119 -0.058225
5.78499 5.13907 3.96055 -0.072899 0.084186 0.036509
3.59402 6.26929 4.58380 0.010711 -0.013541 0.027508
5.37000 8.62866 3.36867 -0.000063 0.029850 -0.021215
6.06781 7.14465 7.36621 0.002684 -0.053576 -0.035258
7.14286 4.67887 3.94518 0.032534 0.015097 0.017498
2.53645 6.81637 5.36502 -0.093319 0.077832 -0.056443
5.72560 9.65875 3.51952 -0.005089 -0.041005 -0.050487
4.26947 8.63783 3.29464 0.041039 0.002542 0.011310
5.77823 8.23350 2.42157 0.023242 0.028935 0.074381
5.36788 7.99309 7.42160 -0.026538 -0.011865 0.025610
7.04836 7.53172 7.05010 0.028283 -0.011813 0.024469
6.15624 6.68175 8.35888 0.002814 0.011448 -0.005957
7.78150 5.38453 3.39121 0.005845 -0.013991 0.025322
7.13952 3.70630 3.43131 0.014921 0.024824 0.001047
7.52273 4.54974 4.97011 0.008551 0.007524 -0.011369
2.87855 7.58964 6.07446 0.022633 -0.003835 -0.029604
2.04133 6.01652 5.93776 0.001093 -0.007887 -0.021058
1.80717 7.27185 4.67449 0.000556 -0.024615 0.100612
4.76555 4.00118 3.13787 -0.006242 -0.031720 -0.001769
-----------------------------------------------------------------------------------
total drift: -0.002221 0.001227 0.019370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0322447885 eV
energy without entropy= -115.9758988872 energy(sigma->0) = -116.01346282
d Force = 0.1729349E-02[ 0.138E-02, 0.207E-02] d Energy = 0.1753628E-02-0.243E-04
d Force = 0.8311840E+00[ 0.849E+00, 0.813E+00] d Ewald = 0.8311918E+00-0.775E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001754 1 .order -0.001729 -0.002074 -0.001385
(g-gl).g = 0.946E-02 g.g = 0.910E-02 gl.gl = 0.658E-02
g(Force) = 0.910E-02 g(Stress)= 0.000E+00 ortho = 0.982E-04
gamma = 1.43740
trial = 0.22444
opt step = 0.67509 (harmonic = 0.67509) maximal distance =0.02005053
next E = -116.033611 (d E = -0.00312)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3259014E-02 (-0.3306470E+00)
number of electron 56.9999982 magnetization
augmentation part 3.0696024 magnetization
free energy = -0.116028984181E+03 energy without entropy= -0.115972634406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5082105E-02 (-0.6271206E-02)
number of electron 56.9999982 magnetization
augmentation part 3.0692361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
1.1015
free energy = -0.116034066286E+03 energy without entropy= -0.115977716727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3570394E-03 (-0.1558404E-03)
number of electron 56.9999982 magnetization
augmentation part 3.0693549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
0.9721 2.3765
free energy = -0.116033709247E+03 energy without entropy= -0.115977359921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2238536E-04 (-0.9967770E-04)
number of electron 56.9999982 magnetization
augmentation part 3.0693452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.3477 1.0114 1.0114
free energy = -0.116033686862E+03 energy without entropy= -0.115977337683E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1192006E-05 (-0.1749560E-04)
number of electron 56.9999982 magnetization
augmentation part 3.0693770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
2.4797 1.1771 1.1771 0.8479
free energy = -0.116033685670E+03 energy without entropy= -0.115977336487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2278040E-05 (-0.3661114E-05)
number of electron 56.9999982 magnetization
augmentation part 3.0693770 magnetization
free energy = -0.116033687948E+03 energy without entropy= -0.115977338799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6135 2 -79.7654 3 -79.7543 4 -80.2853 5 -79.7341
6 -58.8617 7 -58.8914 8 -58.9549 9 -58.9751 10 -41.1217
11 -41.1245 12 -41.1159 13 -41.1792 14 -41.1207 15 -41.1795
16 -41.2323 17 -41.1553 18 -41.2275 19 -41.3067 20 -41.1039
21 -41.1999 22 -39.1391
E-fermi : -2.7463 XC(G=0): -2.5570 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2094 2.00000
2 -24.4562 2.00000
3 -24.2544 2.00000
4 -24.1571 2.00000
5 -16.7281 2.00000
6 -16.0952 2.00000
7 -15.9975 2.00000
8 -15.9178 2.00000
9 -12.6035 2.00000
10 -11.4087 2.00000
11 -11.2527 2.00000
12 -11.1705 2.00000
13 -10.3535 2.00000
14 -10.2570 2.00000
15 -10.1106 2.00000
16 -10.0964 2.00000
17 -10.0120 2.00000
18 -9.7660 2.00000
19 -9.7077 2.00000
20 -9.6112 2.00000
21 -7.6492 2.00000
22 -7.2005 2.00000
23 -6.9117 2.00000
24 -6.6297 2.00000
25 -6.3926 2.00000
26 -6.1725 2.00000
27 -6.0438 2.00000
28 -5.7109 2.00000
29 -2.7410 0.95511
30 -0.2454 -0.00000
31 0.6939 -0.00000
32 0.8471 -0.00000
33 0.9653 -0.00000
34 1.0435 -0.00000
35 1.1830 -0.00000
36 1.2275 -0.00000
37 1.8236 -0.00000
38 1.8964 -0.00000
39 2.0670 -0.00000
40 2.1712 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2099 2.00000
2 -24.4566 2.00000
3 -24.2548 2.00000
4 -24.1576 2.00000
5 -16.7278 2.00000
6 -16.0952 2.00000
7 -15.9977 2.00000
8 -15.9192 2.00000
9 -12.6031 2.00000
10 -11.4086 2.00000
11 -11.2529 2.00000
12 -11.1707 2.00000
13 -10.3547 2.00000
14 -10.2589 2.00000
15 -10.1116 2.00000
16 -10.0960 2.00000
17 -10.0111 2.00000
18 -9.7664 2.00000
19 -9.7104 2.00000
20 -9.6118 2.00000
21 -7.6517 2.00000
22 -7.1995 2.00000
23 -6.9112 2.00000
24 -6.6302 2.00000
25 -6.3944 2.00000
26 -6.1730 2.00000
27 -6.0442 2.00000
28 -5.7139 2.00000
29 -2.7432 0.97388
30 0.0154 -0.00000
31 0.1817 -0.00000
32 0.7510 -0.00000
33 1.0915 -0.00000
34 1.2880 -0.00000
35 1.3772 -0.00000
36 1.3985 -0.00000
37 1.6025 -0.00000
38 1.6543 -0.00000
39 1.7720 -0.00000
40 2.1251 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2099 2.00000
2 -24.4566 2.00000
3 -24.2548 2.00000
4 -24.1576 2.00000
5 -16.7281 2.00000
6 -16.0957 2.00000
7 -15.9977 2.00000
8 -15.9181 2.00000
9 -12.6039 2.00000
10 -11.4095 2.00000
11 -11.2532 2.00000
12 -11.1708 2.00000
13 -10.3520 2.00000
14 -10.2578 2.00000
15 -10.1135 2.00000
16 -10.0970 2.00000
17 -10.0123 2.00000
18 -9.7668 2.00000
19 -9.7082 2.00000
20 -9.6113 2.00000
21 -7.6479 2.00000
22 -7.2024 2.00000
23 -6.9116 2.00000
24 -6.6308 2.00000
25 -6.3939 2.00000
26 -6.1727 2.00000
27 -6.0447 2.00000
28 -5.7119 2.00000
29 -2.7497 1.02867
30 -0.0888 -0.00000
31 0.3062 -0.00000
32 0.8762 -0.00000
33 0.9324 -0.00000
34 1.1633 -0.00000
35 1.2461 -0.00000
36 1.4657 -0.00000
37 1.5448 -0.00000
38 1.6786 -0.00000
39 1.8575 -0.00000
40 2.2360 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2098 2.00000
2 -24.4566 2.00000
3 -24.2549 2.00000
4 -24.1576 2.00000
5 -16.7282 2.00000
6 -16.0948 2.00000
7 -15.9985 2.00000
8 -15.9181 2.00000
9 -12.6033 2.00000
10 -11.4092 2.00000
11 -11.2531 2.00000
12 -11.1726 2.00000
13 -10.3544 2.00000
14 -10.2583 2.00000
15 -10.1069 2.00000
16 -10.0974 2.00000
17 -10.0126 2.00000
18 -9.7682 2.00000
19 -9.7082 2.00000
20 -9.6120 2.00000
21 -7.6498 2.00000
22 -7.2011 2.00000
23 -6.9126 2.00000
24 -6.6301 2.00000
25 -6.3937 2.00000
26 -6.1723 2.00000
27 -6.0462 2.00000
28 -5.7111 2.00000
29 -2.7418 0.96175
30 -0.0323 -0.00000
31 0.1636 -0.00000
32 0.8436 -0.00000
33 1.0968 -0.00000
34 1.1998 -0.00000
35 1.2832 -0.00000
36 1.4175 -0.00000
37 1.4962 -0.00000
38 1.6535 -0.00000
39 1.8884 -0.00000
40 2.2203 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2099 2.00000
2 -24.4565 2.00000
3 -24.2549 2.00000
4 -24.1576 2.00000
5 -16.7276 2.00000
6 -16.0954 2.00000
7 -15.9977 2.00000
8 -15.9192 2.00000
9 -12.6031 2.00000
10 -11.4090 2.00000
11 -11.2531 2.00000
12 -11.1705 2.00000
13 -10.3524 2.00000
14 -10.2591 2.00000
15 -10.1138 2.00000
16 -10.0961 2.00000
17 -10.0109 2.00000
18 -9.7667 2.00000
19 -9.7103 2.00000
20 -9.6112 2.00000
21 -7.6494 2.00000
22 -7.2007 2.00000
23 -6.9101 2.00000
24 -6.6304 2.00000
25 -6.3953 2.00000
26 -6.1720 2.00000
27 -6.0439 2.00000
28 -5.7139 2.00000
29 -2.7513 1.04186
30 0.1959 -0.00000
31 0.2475 -0.00000
32 0.5591 -0.00000
33 0.7486 -0.00000
34 1.1040 -0.00000
35 1.2848 -0.00000
36 1.4984 -0.00000
37 1.6870 -0.00000
38 1.8337 -0.00000
39 1.9037 -0.00000
40 2.0136 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2098 2.00000
2 -24.4565 2.00000
3 -24.2548 2.00000
4 -24.1576 2.00000
5 -16.7280 2.00000
6 -16.0951 2.00000
7 -15.9985 2.00000
8 -15.9180 2.00000
9 -12.6034 2.00000
10 -11.4095 2.00000
11 -11.2531 2.00000
12 -11.1722 2.00000
13 -10.3524 2.00000
14 -10.2587 2.00000
15 -10.1090 2.00000
16 -10.0976 2.00000
17 -10.0125 2.00000
18 -9.7686 2.00000
19 -9.7079 2.00000
20 -9.6113 2.00000
21 -7.6477 2.00000
22 -7.2021 2.00000
23 -6.9118 2.00000
24 -6.6304 2.00000
25 -6.3943 2.00000
26 -6.1711 2.00000
27 -6.0457 2.00000
28 -5.7111 2.00000
29 -2.7495 1.02706
30 0.1262 -0.00000
31 0.2557 -0.00000
32 0.5460 -0.00000
33 0.7442 -0.00000
34 1.0741 -0.00000
35 1.3472 -0.00000
36 1.5167 -0.00000
37 1.7186 -0.00000
38 1.7906 -0.00000
39 1.9128 -0.00000
40 2.0962 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2098 2.00000
2 -24.4566 2.00000
3 -24.2548 2.00000
4 -24.1576 2.00000
5 -16.7276 2.00000
6 -16.0946 2.00000
7 -15.9986 2.00000
8 -15.9191 2.00000
9 -12.6024 2.00000
10 -11.4085 2.00000
11 -11.2530 2.00000
12 -11.1721 2.00000
13 -10.3549 2.00000
14 -10.2597 2.00000
15 -10.1074 2.00000
16 -10.0966 2.00000
17 -10.0114 2.00000
18 -9.7680 2.00000
19 -9.7102 2.00000
20 -9.6117 2.00000
21 -7.6518 2.00000
22 -7.1991 2.00000
23 -6.9111 2.00000
24 -6.6301 2.00000
25 -6.3948 2.00000
26 -6.1718 2.00000
27 -6.0453 2.00000
28 -5.7132 2.00000
29 -2.7434 0.97488
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31 0.2891 -0.00000
32 0.4399 -0.00000
33 0.6797 -0.00000
34 1.0155 -0.00000
35 1.3953 -0.00000
36 1.5550 -0.00000
37 1.7996 -0.00000
38 1.8536 -0.00000
39 1.9712 -0.00000
40 2.1688 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2095 2.00000
2 -24.4562 2.00000
3 -24.2544 2.00000
4 -24.1573 2.00000
5 -16.7273 2.00000
6 -16.0947 2.00000
7 -15.9983 2.00000
8 -15.9190 2.00000
9 -12.6022 2.00000
10 -11.4086 2.00000
11 -11.2528 2.00000
12 -11.1715 2.00000
13 -10.3526 2.00000
14 -10.2596 2.00000
15 -10.1091 2.00000
16 -10.0964 2.00000
17 -10.0108 2.00000
18 -9.7680 2.00000
19 -9.7097 2.00000
20 -9.6108 2.00000
21 -7.6490 2.00000
22 -7.1996 2.00000
23 -6.9096 2.00000
24 -6.6294 2.00000
25 -6.3944 2.00000
26 -6.1702 2.00000
27 -6.0443 2.00000
28 -5.7123 2.00000
29 -2.7507 1.03678
30 0.4002 -0.00000
31 0.4221 -0.00000
32 0.4683 -0.00000
33 0.6911 -0.00000
34 0.8562 -0.00000
35 0.9086 -0.00000
36 1.2360 -0.00000
37 1.3503 -0.00000
38 2.0464 -0.00000
39 2.2508 -0.00000
40 2.2761 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.011 -0.006 0.002
27.366 38.195 -0.008 -0.005 0.001 -0.015 -0.009 0.003
-0.006 -0.008 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.108 0.001 0.001 15.136 0.002 0.001
-0.006 -0.009 0.001 8.109 0.002 0.002 15.138 0.003
0.002 0.003 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.819 -6.812 -0.099 0.000 -0.179 0.033 -0.004 0.068
-6.812 3.804 0.107 0.022 0.104 -0.030 -0.003 -0.038
-0.099 0.107 5.837 0.088 0.228 -1.916 -0.045 -0.101
0.000 0.022 0.088 5.797 0.366 -0.045 -1.895 -0.154
-0.179 0.104 0.228 0.366 5.918 -0.101 -0.154 -1.929
0.033 -0.030 -1.916 -0.045 -0.101 0.653 0.019 0.040
-0.004 -0.003 -0.045 -1.895 -0.154 0.019 0.644 0.061
0.068 -0.038 -0.101 -0.154 -1.929 0.040 0.061 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.34524 432.40717 569.22835 -223.36885 115.73653 -1.24292
Hartree 1468.01668 1223.62388 1316.08821 -154.95453 74.61265 -14.11283
E(xc) -233.44476 -233.60063 -233.55458 -0.07993 0.23515 0.13373
Local -2863.39192 -2283.62859 -2507.99552 370.67832 -183.29490 18.83399
n-local -115.82912 -119.18435 -118.11666 -1.94051 1.08550 0.46922
augment 21.75742 22.64975 22.30303 0.58525 -0.57341 -0.26773
Kinetic 928.76097 941.23595 935.72149 8.93460 -7.81961 -3.76022
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5379466 -4.2492827 -4.0781619 -0.1456484 -0.0180983 0.0532397
in kB -5.6684179 -6.8081045 -6.5339386 -0.2333546 -0.0289967 0.0852995
external PRESSURE = -6.3368203 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.365E+01 0.195E+02 0.149E+01 -.424E+01 -.173E+02 -.233E+00 0.686E+00 -.218E+01 -.116E+01 0.238E-02 -.424E-03 0.174E-03
-.153E+03 -.183E+03 -.196E+02 0.177E+03 0.193E+03 0.417E+02 -.241E+02 -.987E+01 -.222E+02 0.379E-02 0.718E-02 0.688E-03
-.174E+02 0.166E+03 -.196E+03 0.135E+02 -.198E+03 0.205E+03 0.383E+01 0.327E+02 -.886E+01 0.625E-03 -.577E-02 -.375E-02
0.303E+02 0.168E+03 0.152E+03 -.526E+02 -.178E+03 -.168E+03 0.223E+02 0.103E+02 0.168E+02 0.346E-02 0.146E-01 -.663E-02
0.187E+03 0.990E+02 0.128E+03 -.192E+03 -.118E+03 -.156E+03 0.569E+01 0.187E+02 0.288E+02 -.498E-02 -.106E-02 -.408E-02
0.171E+02 -.158E+03 0.155E+03 -.190E+02 0.162E+03 -.161E+03 0.193E+01 -.408E+01 0.529E+01 0.569E-02 -.328E-02 -.350E-02
-.737E+02 -.966E+02 -.182E+03 0.761E+02 0.101E+03 0.186E+03 -.245E+01 -.467E+01 -.463E+01 0.300E-02 -.361E-02 0.592E-02
-.183E+03 0.113E+03 0.450E+02 0.190E+03 -.116E+03 -.452E+02 -.705E+01 0.286E+01 0.233E+00 0.529E-02 0.411E-02 0.241E-02
0.193E+03 -.496E+02 -.798E+02 -.199E+03 0.517E+02 0.834E+02 0.552E+01 -.226E+01 -.355E+01 -.256E-02 -.699E-03 0.402E-02
-.193E+02 -.751E+02 0.949E+01 0.212E+02 0.805E+02 -.878E+01 -.183E+01 -.537E+01 -.765E+00 0.834E-03 0.120E-03 -.857E-03
0.640E+02 -.315E+02 0.310E+02 -.696E+02 0.316E+02 -.315E+02 0.559E+01 -.743E-01 0.471E+00 -.386E-03 -.951E-04 -.122E-02
-.237E+02 -.206E+01 0.742E+02 0.258E+02 0.861E-01 -.789E+02 -.208E+01 0.201E+01 0.476E+01 0.480E-03 -.183E-03 -.614E-03
0.298E+02 -.631E+02 -.357E+02 -.333E+02 0.675E+02 0.360E+02 0.351E+01 -.436E+01 -.327E+00 -.634E-04 -.511E-03 0.998E-03
-.702E+02 -.349E+02 -.131E+02 0.752E+02 0.369E+02 0.115E+02 -.502E+01 -.203E+01 0.163E+01 0.738E-03 -.870E-03 0.592E-03
-.139E+02 0.174E+02 -.737E+02 0.144E+02 -.199E+02 0.789E+02 -.459E+00 0.246E+01 -.516E+01 0.291E-03 -.462E-03 0.168E-03
-.619E+02 -.212E+02 0.417E+02 0.652E+02 0.248E+02 -.445E+02 -.333E+01 -.356E+01 0.281E+01 0.511E-03 0.471E-03 0.194E-03
-.222E+02 0.682E+02 0.357E+02 0.222E+02 -.732E+02 -.383E+02 0.873E-02 0.505E+01 0.265E+01 0.552E-03 0.792E-04 -.385E-03
-.496E+02 0.308E+02 -.504E+02 0.515E+02 -.315E+02 0.556E+02 -.193E+01 0.706E+00 -.529E+01 0.443E-03 0.847E-03 -.150E-03
0.178E+02 -.532E+02 -.524E+02 -.161E+02 0.571E+02 0.560E+02 -.164E+01 -.388E+01 -.362E+01 -.787E-03 -.309E-03 0.108E-02
0.509E+02 0.427E+02 -.424E+02 -.534E+02 -.467E+02 0.452E+02 0.247E+01 0.409E+01 -.291E+01 -.661E-03 0.203E-04 0.848E-03
0.630E+02 -.319E+02 0.313E+02 -.668E+02 0.343E+02 -.348E+02 0.378E+01 -.231E+01 0.352E+01 -.115E-02 0.111E-04 0.234E-03
0.260E+02 0.421E+02 0.319E+02 -.261E+02 -.421E+02 -.319E+02 0.816E-01 -.519E-02 0.185E-01 -.428E-03 -.222E-03 -.105E-02
-----------------------------------------------------------------------------------------------
-.546E+01 -.343E+02 -.847E+01 0.284E-13 -.185E-12 -.149E-12 0.545E+01 0.343E+02 0.849E+01 0.171E-01 0.992E-02 -.490E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18665 6.38487 4.88775 0.092726 0.006438 0.089887
5.80736 7.85868 4.48751 -0.112017 -0.097994 -0.030211
5.60025 6.13045 6.45525 0.028644 0.133408 -0.033423
5.78439 5.14968 3.95386 -0.005148 0.022751 -0.031951
3.59000 6.27256 4.58046 -0.071302 0.038571 0.059624
5.37291 8.62955 3.35890 0.000696 -0.051057 -0.002161
6.06774 7.13754 7.36786 -0.049101 -0.075339 -0.180039
7.14272 4.68667 3.94815 0.014460 0.009063 0.019696
2.53385 6.81839 5.37107 -0.005835 -0.095822 0.024206
5.72742 9.65772 3.50678 0.016379 0.033613 -0.054362
4.27333 8.63773 3.27623 0.030151 0.002425 0.015000
5.78876 8.22546 2.41948 0.025087 0.037963 0.055264
5.36826 7.98650 7.42673 -0.021512 -0.024122 0.032114
7.04728 7.52510 7.05013 0.036377 -0.013026 0.032908
6.15568 6.66746 8.35444 0.012506 -0.010757 0.060919
7.78891 5.39067 3.40059 -0.014375 -0.013036 0.017088
7.14187 3.71308 3.43567 0.009684 0.037937 -0.000626
7.51399 4.55729 4.97572 0.009190 0.005750 0.003792
2.88040 7.58835 6.08224 0.018426 -0.002928 -0.049467
2.04640 6.01145 5.94692 0.035438 0.074607 -0.075832
1.80006 7.27066 4.68787 -0.043428 0.012819 0.049141
4.76549 3.99780 3.14225 -0.007046 -0.031264 -0.001568
-----------------------------------------------------------------------------------
total drift: -0.001113 0.005495 0.018664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0336879476 eV
energy without entropy= -115.9773387991 energy(sigma->0) = -116.01490490
d Force = 0.1400318E-02[ 0.207E-04, 0.278E-02] d Energy = 0.1443159E-02-0.428E-04
d Force = 0.1776679E+01[ 0.185E+01, 0.170E+01] d Ewald = 0.1776749E+01-0.701E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1755932E-03 (-0.1391253E+00)
number of electron 56.9999995 magnetization
augmentation part 3.0696468 magnetization
free energy = -0.116033861263E+03 energy without entropy= -0.115977510092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2159242E-02 (-0.2656117E-02)
number of electron 56.9999995 magnetization
augmentation part 3.0697678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
1.0796
free energy = -0.116036020505E+03 energy without entropy= -0.115979669618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1569005E-03 (-0.5889882E-04)
number of electron 56.9999995 magnetization
augmentation part 3.0696771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
0.9730 2.4169
free energy = -0.116035863604E+03 energy without entropy= -0.115979512749E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1281749E-04 (-0.5132384E-04)
number of electron 56.9999995 magnetization
augmentation part 3.0697982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
2.3610 0.9278 0.9278
free energy = -0.116035850787E+03 energy without entropy= -0.115979500020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2671422E-05 (-0.9619210E-05)
number of electron 56.9999995 magnetization
augmentation part 3.0697982 magnetization
free energy = -0.116035848115E+03 energy without entropy= -0.115979497391E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6098 2 -79.7666 3 -79.7627 4 -80.2844 5 -79.7191
6 -58.8559 7 -58.8964 8 -58.9582 9 -58.9653 10 -41.1242
11 -41.1271 12 -41.1259 13 -41.1711 14 -41.1169 15 -41.1651
16 -41.2404 17 -41.1594 18 -41.2341 19 -41.2970 20 -41.1049
21 -41.2055 22 -39.1429
E-fermi : -2.7564 XC(G=0): -2.5565 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2092 2.00000
2 -24.4537 2.00000
3 -24.2463 2.00000
4 -24.1660 2.00000
5 -16.7260 2.00000
6 -16.0971 2.00000
7 -15.9988 2.00000
8 -15.9172 2.00000
9 -12.6025 2.00000
10 -11.4076 2.00000
11 -11.2481 2.00000
12 -11.1755 2.00000
13 -10.3491 2.00000
14 -10.2578 2.00000
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23 -6.9099 2.00000
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29 -2.7512 0.95556
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33 0.9696 -0.00000
34 1.0444 -0.00000
35 1.1849 -0.00000
36 1.2256 -0.00000
37 1.8271 -0.00000
38 1.8961 -0.00000
39 2.0670 -0.00000
40 2.1728 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2097 2.00000
2 -24.4541 2.00000
3 -24.2468 2.00000
4 -24.1665 2.00000
5 -16.7257 2.00000
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10 -11.4075 2.00000
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13 -10.3503 2.00000
14 -10.2596 2.00000
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22 -7.1947 2.00000
23 -6.9094 2.00000
24 -6.6288 2.00000
25 -6.3981 2.00000
26 -6.1719 2.00000
27 -6.0414 2.00000
28 -5.7097 2.00000
29 -2.7534 0.97415
30 0.0148 -0.00000
31 0.1870 -0.00000
32 0.7539 -0.00000
33 1.0907 -0.00000
34 1.2890 -0.00000
35 1.3779 -0.00000
36 1.4005 -0.00000
37 1.6038 -0.00000
38 1.6532 -0.00000
39 1.7734 -0.00000
40 2.1277 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2097 2.00000
2 -24.4542 2.00000
3 -24.2468 2.00000
4 -24.1665 2.00000
5 -16.7260 2.00000
6 -16.0976 2.00000
7 -15.9989 2.00000
8 -15.9174 2.00000
9 -12.6029 2.00000
10 -11.4084 2.00000
11 -11.2487 2.00000
12 -11.1758 2.00000
13 -10.3476 2.00000
14 -10.2585 2.00000
15 -10.1155 2.00000
16 -10.0956 2.00000
17 -10.0125 2.00000
18 -9.7688 2.00000
19 -9.7035 2.00000
20 -9.6119 2.00000
21 -7.6516 2.00000
22 -7.1976 2.00000
23 -6.9098 2.00000
24 -6.6294 2.00000
25 -6.3976 2.00000
26 -6.1716 2.00000
27 -6.0419 2.00000
28 -5.7077 2.00000
29 -2.7598 1.02835
30 -0.0849 -0.00000
31 0.3035 -0.00000
32 0.8782 -0.00000
33 0.9344 -0.00000
34 1.1665 -0.00000
35 1.2462 -0.00000
36 1.4664 -0.00000
37 1.5476 -0.00000
38 1.6788 -0.00000
39 1.8593 -0.00000
40 2.2405 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2096 2.00000
2 -24.4542 2.00000
3 -24.2468 2.00000
4 -24.1665 2.00000
5 -16.7261 2.00000
6 -16.0968 2.00000
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8 -15.9174 2.00000
9 -12.6022 2.00000
10 -11.4080 2.00000
11 -11.2486 2.00000
12 -11.1776 2.00000
13 -10.3500 2.00000
14 -10.2590 2.00000
15 -10.1088 2.00000
16 -10.0962 2.00000
17 -10.0128 2.00000
18 -9.7701 2.00000
19 -9.7035 2.00000
20 -9.6126 2.00000
21 -7.6536 2.00000
22 -7.1962 2.00000
23 -6.9109 2.00000
24 -6.6288 2.00000
25 -6.3974 2.00000
26 -6.1713 2.00000
27 -6.0433 2.00000
28 -5.7069 2.00000
29 -2.7520 0.96223
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31 0.1650 -0.00000
32 0.8448 -0.00000
33 1.1018 -0.00000
34 1.2019 -0.00000
35 1.2840 -0.00000
36 1.4198 -0.00000
37 1.4969 -0.00000
38 1.6534 -0.00000
39 1.8875 -0.00000
40 2.2191 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2097 2.00000
2 -24.4541 2.00000
3 -24.2468 2.00000
4 -24.1664 2.00000
5 -16.7255 2.00000
6 -16.0974 2.00000
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10 -11.4078 2.00000
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12 -11.1754 2.00000
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14 -10.2597 2.00000
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25 -6.3989 2.00000
26 -6.1709 2.00000
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28 -5.7098 2.00000
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36 1.4986 -0.00000
37 1.6868 -0.00000
38 1.8369 -0.00000
39 1.9028 -0.00000
40 2.0145 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2096 2.00000
2 -24.4541 2.00000
3 -24.2468 2.00000
4 -24.1665 2.00000
5 -16.7259 2.00000
6 -16.0970 2.00000
7 -15.9997 2.00000
8 -15.9174 2.00000
9 -12.6024 2.00000
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11 -11.2486 2.00000
12 -11.1772 2.00000
13 -10.3480 2.00000
14 -10.2593 2.00000
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24 -6.6290 2.00000
25 -6.3980 2.00000
26 -6.1701 2.00000
27 -6.0428 2.00000
28 -5.7070 2.00000
29 -2.7596 1.02689
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2096 2.00000
2 -24.4541 2.00000
3 -24.2467 2.00000
4 -24.1665 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2093 2.00000
2 -24.4538 2.00000
3 -24.2464 2.00000
4 -24.1661 2.00000
5 -16.7252 2.00000
6 -16.0966 2.00000
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9 -12.6012 2.00000
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13 -10.3482 2.00000
14 -10.2602 2.00000
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21 -7.6527 2.00000
22 -7.1948 2.00000
23 -6.9079 2.00000
24 -6.6281 2.00000
25 -6.3980 2.00000
26 -6.1690 2.00000
27 -6.0415 2.00000
28 -5.7081 2.00000
29 -2.7607 1.03634
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36 1.2337 -0.00000
37 1.3492 -0.00000
38 2.0471 -0.00000
39 2.2515 -0.00000
40 2.2792 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.011 -0.006 0.002
27.365 38.195 -0.008 -0.005 0.002 -0.015 -0.009 0.003
-0.006 -0.008 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.002 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.108 0.001 0.001 15.136 0.002 0.001
-0.006 -0.009 0.001 8.109 0.002 0.002 15.138 0.003
0.002 0.003 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.834 -6.820 -0.100 0.010 -0.145 0.034 -0.007 0.054
-6.820 3.809 0.108 0.015 0.084 -0.030 -0.001 -0.030
-0.100 0.108 5.855 0.088 0.221 -1.922 -0.045 -0.098
0.010 0.015 0.088 5.818 0.358 -0.045 -1.903 -0.151
-0.145 0.084 0.221 0.358 5.898 -0.098 -0.151 -1.921
0.034 -0.030 -1.922 -0.045 -0.098 0.655 0.019 0.039
-0.007 -0.001 -0.045 -1.903 -0.151 0.019 0.648 0.060
0.054 -0.030 -0.098 -0.151 -1.921 0.039 0.060 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.26283 428.33004 574.23167 -223.07834 114.20245 -2.15729
Hartree 1469.02027 1220.37534 1319.18896 -154.88927 73.27450 -14.83946
E(xc) -233.45549 -233.61418 -233.56307 -0.07739 0.23482 0.13414
Local -2864.49930 -2276.40187 -2515.79706 370.39906 -180.40512 20.48801
n-local -115.89631 -119.20552 -118.06094 -1.95290 1.07342 0.44635
augment 21.76864 22.66053 22.28545 0.58224 -0.57001 -0.26601
Kinetic 928.89750 941.44103 935.54638 8.89360 -7.76905 -3.75794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6543235 -4.1671089 -3.9210934 -0.1230048 0.0410136 0.0478107
in kB -5.8548743 -6.6764473 -6.2822869 -0.1970755 0.0657111 0.0766012
external PRESSURE = -6.2712029 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.428E+01 0.192E+02 0.176E+01 -.482E+01 -.170E+02 -.505E+00 0.519E+00 -.213E+01 -.119E+01 0.766E-02 -.879E-02 0.418E-02
-.152E+03 -.184E+03 -.206E+02 0.176E+03 0.194E+03 0.429E+02 -.239E+02 -.100E+02 -.223E+02 -.386E-02 0.361E-02 -.682E-02
-.171E+02 0.166E+03 -.195E+03 0.133E+02 -.199E+03 0.204E+03 0.390E+01 0.328E+02 -.872E+01 0.217E-02 -.887E-02 -.904E-02
0.300E+02 0.167E+03 0.153E+03 -.521E+02 -.178E+03 -.170E+03 0.222E+02 0.103E+02 0.171E+02 0.445E-02 0.211E-01 -.958E-02
0.187E+03 0.985E+02 0.128E+03 -.192E+03 -.117E+03 -.157E+03 0.571E+01 0.186E+02 0.288E+02 -.107E-01 0.107E-02 0.184E-02
0.167E+02 -.158E+03 0.156E+03 -.186E+02 0.162E+03 -.161E+03 0.191E+01 -.406E+01 0.533E+01 0.564E-02 -.994E-03 -.132E-01
-.740E+02 -.963E+02 -.182E+03 0.764E+02 0.101E+03 0.187E+03 -.246E+01 -.466E+01 -.463E+01 0.137E-02 -.120E-01 -.982E-04
-.182E+03 0.113E+03 0.446E+02 0.189E+03 -.116E+03 -.447E+02 -.705E+01 0.287E+01 0.196E+00 0.122E-02 0.706E-02 0.441E-02
0.193E+03 -.494E+02 -.803E+02 -.198E+03 0.515E+02 0.839E+02 0.552E+01 -.223E+01 -.356E+01 -.340E-02 -.376E-02 0.863E-02
-.193E+02 -.751E+02 0.968E+01 0.212E+02 0.805E+02 -.898E+01 -.183E+01 -.538E+01 -.751E+00 0.706E-03 -.716E-03 -.175E-02
0.640E+02 -.314E+02 0.313E+02 -.696E+02 0.315E+02 -.318E+02 0.560E+01 -.751E-01 0.496E+00 0.154E-02 0.571E-04 -.166E-02
-.241E+02 -.182E+01 0.741E+02 0.262E+02 -.195E+00 -.789E+02 -.211E+01 0.204E+01 0.476E+01 -.826E-04 0.699E-03 0.434E-03
0.297E+02 -.631E+02 -.359E+02 -.332E+02 0.674E+02 0.363E+02 0.350E+01 -.436E+01 -.355E+00 -.580E-03 -.359E-03 0.679E-03
-.702E+02 -.348E+02 -.132E+02 0.752E+02 0.369E+02 0.117E+02 -.501E+01 -.203E+01 0.162E+01 0.154E-02 -.136E-02 -.173E-03
-.140E+02 0.177E+02 -.735E+02 0.144E+02 -.201E+02 0.787E+02 -.460E+00 0.246E+01 -.514E+01 0.297E-03 -.177E-02 0.514E-03
-.621E+02 -.211E+02 0.414E+02 0.654E+02 0.247E+02 -.442E+02 -.336E+01 -.356E+01 0.279E+01 -.181E-03 0.443E-03 0.430E-03
-.223E+02 0.683E+02 0.356E+02 0.223E+02 -.733E+02 -.382E+02 0.101E-02 0.505E+01 0.265E+01 0.297E-03 0.781E-04 -.204E-03
-.494E+02 0.309E+02 -.505E+02 0.513E+02 -.316E+02 0.558E+02 -.191E+01 0.709E+00 -.530E+01 0.370E-04 0.992E-03 0.199E-03
0.176E+02 -.532E+02 -.524E+02 -.160E+02 0.570E+02 0.560E+02 -.166E+01 -.387E+01 -.361E+01 -.784E-03 -.149E-02 0.919E-03
0.507E+02 0.429E+02 -.426E+02 -.532E+02 -.469E+02 0.454E+02 0.244E+01 0.411E+01 -.292E+01 -.128E-04 0.501E-03 0.504E-03
0.632E+02 -.319E+02 0.310E+02 -.670E+02 0.343E+02 -.345E+02 0.381E+01 -.232E+01 0.351E+01 -.874E-03 -.647E-03 0.762E-03
0.259E+02 0.421E+02 0.317E+02 -.260E+02 -.422E+02 -.317E+02 0.805E-01 -.640E-02 0.181E-01 0.446E-03 0.154E-03 -.620E-03
-----------------------------------------------------------------------------------------------
-.543E+01 -.342E+02 -.876E+01 -.117E-12 0.000E+00 -.174E-12 0.542E+01 0.342E+02 0.880E+01 0.690E-02 -.504E-02 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18564 6.38763 4.88535 -0.008329 0.028323 0.066298
5.80300 7.86275 4.48690 -0.105216 -0.085498 -0.028550
5.59878 6.13027 6.45094 0.028878 0.106688 -0.020647
5.78394 5.15662 3.94921 0.042251 -0.016213 -0.060407
3.58642 6.27518 4.57929 -0.017207 0.044563 0.065129
5.37472 8.62932 3.35280 0.003020 -0.051497 0.035259
6.06695 7.13197 7.36614 -0.032790 -0.041480 -0.105198
7.14285 4.69166 3.95029 -0.013175 0.003324 0.015279
2.53215 6.81819 5.37520 0.052875 -0.087784 0.040381
5.72880 9.65758 3.49804 0.021974 0.045833 -0.049384
4.27618 8.63771 3.26501 0.009870 0.000518 0.011480
5.79569 8.22104 2.41902 0.035090 0.024970 0.017205
5.36817 7.98204 7.43041 -0.010145 -0.039948 0.025534
7.04716 7.52079 7.05064 0.025888 -0.017197 0.032453
6.15552 6.65842 8.35261 0.009124 0.004120 0.020810
7.79329 5.39429 3.40667 -0.018107 -0.003719 0.007723
7.14348 3.71786 3.43837 0.006923 0.038275 -0.002690
7.50871 4.56207 4.97926 0.009803 0.003800 0.018990
2.88183 7.58750 6.08633 0.006730 -0.010329 -0.057710
2.05010 6.00943 5.95147 0.018588 0.059622 -0.059860
1.79498 7.27011 4.69694 -0.059211 0.023950 0.028428
4.76535 3.99523 3.14496 -0.006834 -0.030321 -0.000522
-----------------------------------------------------------------------------------
total drift: -0.002953 0.007760 0.016738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0358481152 eV
energy without entropy= -115.9794973910 energy(sigma->0) = -116.01706454
d Force = 0.2142594E-02[ 0.173E-02, 0.255E-02] d Energy = 0.2160168E-02-0.176E-04
d Force =-0.8437960E+00[-0.814E+00,-0.874E+00] d Ewald =-0.8437976E+00 0.166E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002160 1 .order -0.002143 -0.002551 -0.001734
(g-gl).g = 0.810E-02 g.g = 0.807E-02 gl.gl = 0.910E-02
g(Force) = 0.807E-02 g(Stress)= 0.000E+00 ortho = 0.458E-04
gamma = 0.89035
trial = 0.31457
opt step = 0.98238 (harmonic = 0.98238) maximal distance =0.02830657
next E = -116.037671 (d E = -0.00398)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6943835E-02 (-0.6266170E+00)
number of electron 57.0000028 magnetization
augmentation part 3.0698753 magnetization
free energy = -0.116028906952E+03 energy without entropy= -0.115972551779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9811693E-02 (-0.1205573E-01)
number of electron 57.0000028 magnetization
augmentation part 3.0708403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
1.0631
free energy = -0.116038718645E+03 energy without entropy= -0.115982363967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7535976E-03 (-0.2685810E-03)
number of electron 57.0000028 magnetization
augmentation part 3.0702738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
0.9682 2.4122
free energy = -0.116037965047E+03 energy without entropy= -0.115981610537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7934762E-04 (-0.2425634E-03)
number of electron 57.0000028 magnetization
augmentation part 3.0704000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.3506 0.9350 0.9350
free energy = -0.116037885699E+03 energy without entropy= -0.115981531433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1949736E-04 (-0.4529352E-04)
number of electron 57.0000028 magnetization
augmentation part 3.0704151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
2.4694 0.8568 1.0939 1.0939
free energy = -0.116037866202E+03 energy without entropy= -0.115981511998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9744599E-07 (-0.1189771E-04)
number of electron 57.0000028 magnetization
augmentation part 3.0703555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.3957 0.9593 0.9593 1.0198 1.0198
free energy = -0.116037866299E+03 energy without entropy= -0.115981512134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 7) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.7893091E-06 (-0.9326968E-06)
number of electron 57.0000028 magnetization
augmentation part 3.0703555 magnetization
free energy = -0.116037865510E+03 energy without entropy= -0.115981511319E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6025 2 -79.7607 3 -79.7878 4 -80.2881 5 -79.6829
6 -58.8499 7 -58.9040 8 -58.9656 9 -58.9481 10 -41.1297
11 -41.1330 12 -41.1485 13 -41.1535 14 -41.1094 15 -41.1352
16 -41.2579 17 -41.1682 18 -41.2498 19 -41.2746 20 -41.1065
21 -41.2134 22 -39.1525
E-fermi : -2.7796 XC(G=0): -2.5513 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2107 2.00000
2 -24.4526 2.00000
3 -24.2365 2.00000
4 -24.1709 2.00000
5 -16.7221 2.00000
6 -16.1026 2.00000
7 -16.0019 2.00000
8 -15.9145 2.00000
9 -12.6008 2.00000
10 -11.4063 2.00000
11 -11.2392 2.00000
12 -11.1841 2.00000
13 -10.3404 2.00000
14 -10.2597 2.00000
15 -10.1175 2.00000
16 -10.0916 2.00000
17 -10.0123 2.00000
18 -9.7722 2.00000
19 -9.6918 2.00000
20 -9.6128 2.00000
21 -7.6621 2.00000
22 -7.1850 2.00000
23 -6.9070 2.00000
24 -6.6276 2.00000
25 -6.4054 2.00000
26 -6.1690 2.00000
27 -6.0341 2.00000
28 -5.6965 2.00000
29 -2.7745 0.95658
30 -0.2389 -0.00000
31 0.6999 -0.00000
32 0.8471 -0.00000
33 0.9790 -0.00000
34 1.0454 -0.00000
35 1.1882 -0.00000
36 1.2263 -0.00000
37 1.8337 -0.00000
38 1.8984 -0.00000
39 2.0718 -0.00000
40 2.1765 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4530 2.00000
3 -24.2370 2.00000
4 -24.1713 2.00000
5 -16.7218 2.00000
6 -16.1026 2.00000
7 -16.0022 2.00000
8 -15.9158 2.00000
9 -12.6004 2.00000
10 -11.4062 2.00000
11 -11.2397 2.00000
12 -11.1843 2.00000
13 -10.3416 2.00000
14 -10.2615 2.00000
15 -10.1185 2.00000
16 -10.0912 2.00000
17 -10.0113 2.00000
18 -9.7726 2.00000
19 -9.6946 2.00000
20 -9.6133 2.00000
21 -7.6644 2.00000
22 -7.1842 2.00000
23 -6.9066 2.00000
24 -6.6282 2.00000
25 -6.4072 2.00000
26 -6.1694 2.00000
27 -6.0346 2.00000
28 -5.6995 2.00000
29 -2.7767 0.97476
30 0.0147 -0.00000
31 0.1986 -0.00000
32 0.7589 -0.00000
33 1.0885 -0.00000
34 1.2905 -0.00000
35 1.3795 -0.00000
36 1.4049 -0.00000
37 1.6085 -0.00000
38 1.6541 -0.00000
39 1.7813 -0.00000
40 2.1349 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2112 2.00000
2 -24.4530 2.00000
3 -24.2369 2.00000
4 -24.1713 2.00000
5 -16.7221 2.00000
6 -16.1032 2.00000
7 -16.0021 2.00000
8 -15.9147 2.00000
9 -12.6012 2.00000
10 -11.4071 2.00000
11 -11.2398 2.00000
12 -11.1844 2.00000
13 -10.3388 2.00000
14 -10.2604 2.00000
15 -10.1205 2.00000
16 -10.0921 2.00000
17 -10.0126 2.00000
18 -9.7729 2.00000
19 -9.6924 2.00000
20 -9.6129 2.00000
21 -7.6609 2.00000
22 -7.1869 2.00000
23 -6.9069 2.00000
24 -6.6288 2.00000
25 -6.4066 2.00000
26 -6.1689 2.00000
27 -6.0351 2.00000
28 -5.6976 2.00000
29 -2.7829 1.02761
30 -0.0779 -0.00000
31 0.3017 -0.00000
32 0.8813 -0.00000
33 0.9381 -0.00000
34 1.1731 -0.00000
35 1.2451 -0.00000
36 1.4697 -0.00000
37 1.5566 -0.00000
38 1.6802 -0.00000
39 1.8656 -0.00000
40 2.2490 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4530 2.00000
3 -24.2370 2.00000
4 -24.1713 2.00000
5 -16.7221 2.00000
6 -16.1023 2.00000
7 -16.0030 2.00000
8 -15.9147 2.00000
9 -12.6005 2.00000
10 -11.4068 2.00000
11 -11.2398 2.00000
12 -11.1863 2.00000
13 -10.3412 2.00000
14 -10.2610 2.00000
15 -10.1137 2.00000
16 -10.0927 2.00000
17 -10.0128 2.00000
18 -9.7742 2.00000
19 -9.6923 2.00000
20 -9.6135 2.00000
21 -7.6627 2.00000
22 -7.1856 2.00000
23 -6.9080 2.00000
24 -6.6283 2.00000
25 -6.4065 2.00000
26 -6.1689 2.00000
27 -6.0361 2.00000
28 -5.6968 2.00000
29 -2.7753 0.96330
30 -0.0285 -0.00000
31 0.1676 -0.00000
32 0.8467 -0.00000
33 1.1125 -0.00000
34 1.2061 -0.00000
35 1.2879 -0.00000
36 1.4245 -0.00000
37 1.4981 -0.00000
38 1.6598 -0.00000
39 1.8854 -0.00000
40 2.2169 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4529 2.00000
3 -24.2370 2.00000
4 -24.1712 2.00000
5 -16.7216 2.00000
6 -16.1029 2.00000
7 -16.0021 2.00000
8 -15.9159 2.00000
9 -12.6004 2.00000
10 -11.4064 2.00000
11 -11.2399 2.00000
12 -11.1840 2.00000
13 -10.3393 2.00000
14 -10.2615 2.00000
15 -10.1210 2.00000
16 -10.0912 2.00000
17 -10.0111 2.00000
18 -9.7729 2.00000
19 -9.6947 2.00000
20 -9.6128 2.00000
21 -7.6623 2.00000
22 -7.1854 2.00000
23 -6.9054 2.00000
24 -6.6284 2.00000
25 -6.4080 2.00000
26 -6.1682 2.00000
27 -6.0345 2.00000
28 -5.6996 2.00000
29 -2.7844 1.04004
30 0.1983 -0.00000
31 0.2608 -0.00000
32 0.5608 -0.00000
33 0.7575 -0.00000
34 1.1033 -0.00000
35 1.2903 -0.00000
36 1.4977 -0.00000
37 1.6847 -0.00000
38 1.8436 -0.00000
39 1.9050 -0.00000
40 2.0171 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4529 2.00000
3 -24.2369 2.00000
4 -24.1713 2.00000
5 -16.7220 2.00000
6 -16.1026 2.00000
7 -16.0029 2.00000
8 -15.9146 2.00000
9 -12.6007 2.00000
10 -11.4071 2.00000
11 -11.2399 2.00000
12 -11.1858 2.00000
13 -10.3392 2.00000
14 -10.2612 2.00000
15 -10.1161 2.00000
16 -10.0928 2.00000
17 -10.0128 2.00000
18 -9.7745 2.00000
19 -9.6922 2.00000
20 -9.6128 2.00000
21 -7.6607 2.00000
22 -7.1866 2.00000
23 -6.9071 2.00000
24 -6.6285 2.00000
25 -6.4070 2.00000
26 -6.1674 2.00000
27 -6.0358 2.00000
28 -5.6969 2.00000
29 -2.7828 1.02648
30 0.1309 -0.00000
31 0.2646 -0.00000
32 0.5461 -0.00000
33 0.7404 -0.00000
34 1.0790 -0.00000
35 1.3597 -0.00000
36 1.5310 -0.00000
37 1.7311 -0.00000
38 1.7917 -0.00000
39 1.9112 -0.00000
40 2.1097 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4530 2.00000
3 -24.2369 2.00000
4 -24.1713 2.00000
5 -16.7216 2.00000
6 -16.1021 2.00000
7 -16.0030 2.00000
8 -15.9158 2.00000
9 -12.5997 2.00000
10 -11.4059 2.00000
11 -11.2399 2.00000
12 -11.1857 2.00000
13 -10.3418 2.00000
14 -10.2624 2.00000
15 -10.1143 2.00000
16 -10.0919 2.00000
17 -10.0115 2.00000
18 -9.7740 2.00000
19 -9.6945 2.00000
20 -9.6132 2.00000
21 -7.6645 2.00000
22 -7.1838 2.00000
23 -6.9064 2.00000
24 -6.6283 2.00000
25 -6.4075 2.00000
26 -6.1683 2.00000
27 -6.0353 2.00000
28 -5.6989 2.00000
29 -2.7768 0.97587
30 0.2400 -0.00000
31 0.2854 -0.00000
32 0.4523 -0.00000
33 0.6936 -0.00000
34 1.0252 -0.00000
35 1.4016 -0.00000
36 1.5600 -0.00000
37 1.7900 -0.00000
38 1.8544 -0.00000
39 1.9789 -0.00000
40 2.1749 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2108 2.00000
2 -24.4527 2.00000
3 -24.2366 2.00000
4 -24.1709 2.00000
5 -16.7213 2.00000
6 -16.1022 2.00000
7 -16.0027 2.00000
8 -15.9156 2.00000
9 -12.5995 2.00000
10 -11.4059 2.00000
11 -11.2397 2.00000
12 -11.1851 2.00000
13 -10.3394 2.00000
14 -10.2620 2.00000
15 -10.1162 2.00000
16 -10.0916 2.00000
17 -10.0110 2.00000
18 -9.7739 2.00000
19 -9.6941 2.00000
20 -9.6123 2.00000
21 -7.6618 2.00000
22 -7.1842 2.00000
23 -6.9050 2.00000
24 -6.6276 2.00000
25 -6.4071 2.00000
26 -6.1663 2.00000
27 -6.0346 2.00000
28 -5.6980 2.00000
29 -2.7838 1.03535
30 0.4009 -0.00000
31 0.4264 -0.00000
32 0.4753 -0.00000
33 0.7004 -0.00000
34 0.8574 -0.00000
35 0.9247 -0.00000
36 1.2343 -0.00000
37 1.3508 -0.00000
38 2.0484 -0.00000
39 2.2546 -0.00000
40 2.2852 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.006 -0.003 0.001 -0.011 -0.006 0.003
27.365 38.194 -0.008 -0.004 0.002 -0.015 -0.008 0.003
-0.006 -0.008 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.002 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.109 0.002 0.002 15.139 0.003
0.003 0.003 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.865 -6.839 -0.121 0.036 -0.060 0.042 -0.018 0.021
-6.839 3.820 0.119 -0.002 0.034 -0.035 0.006 -0.010
-0.121 0.119 5.891 0.090 0.199 -1.936 -0.046 -0.090
0.036 -0.002 0.090 5.875 0.339 -0.046 -1.926 -0.144
-0.060 0.034 0.199 0.339 5.849 -0.090 -0.144 -1.902
0.042 -0.035 -1.936 -0.046 -0.090 0.660 0.019 0.036
-0.018 0.006 -0.046 -1.926 -0.144 0.019 0.656 0.057
0.021 -0.010 -0.090 -0.144 -1.902 0.036 0.057 0.646
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 777.98207 419.60258 584.83259 -222.48544 110.91699 -4.13219
Hartree 1471.04740 1213.41488 1325.76974 -154.78062 70.41748 -16.41225
E(xc) -233.47410 -233.63884 -233.57673 -0.07226 0.23408 0.13492
Local -2866.64088 -2260.93490 -2532.35898 369.86188 -174.23729 24.06335
n-local -116.03086 -119.24539 -117.93702 -1.98335 1.03611 0.39968
augment 21.78981 22.68128 22.24430 0.57623 -0.56263 -0.26255
Kinetic 929.16669 941.86225 935.13359 8.81359 -7.66300 -3.75331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9123329 -4.0106193 -3.6449764 -0.0699683 0.1417398 0.0376386
in kB -6.2682512 -6.4257232 -5.8398985 -0.1121016 0.2270922 0.0603038
external PRESSURE = -6.1779576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.563E+01 0.185E+02 0.232E+01 -.603E+01 -.164E+02 -.108E+01 0.175E+00 -.201E+01 -.123E+01 0.804E-02 -.529E-02 0.254E-02
-.149E+03 -.186E+03 -.227E+02 0.173E+03 0.197E+03 0.453E+02 -.234E+02 -.104E+02 -.226E+02 0.623E-02 -.372E-02 0.672E-04
-.167E+02 0.166E+03 -.195E+03 0.127E+02 -.199E+03 0.203E+03 0.404E+01 0.328E+02 -.841E+01 0.833E-02 -.688E-02 0.782E-04
0.292E+02 0.167E+03 0.157E+03 -.510E+02 -.177E+03 -.175E+03 0.220E+02 0.102E+02 0.177E+02 0.867E-02 0.853E-02 -.415E-02
0.187E+03 0.976E+02 0.129E+03 -.193E+03 -.116E+03 -.158E+03 0.576E+01 0.184E+02 0.289E+02 -.233E-03 -.543E-02 0.613E-03
0.157E+02 -.157E+03 0.156E+03 -.176E+02 0.161E+03 -.162E+03 0.186E+01 -.401E+01 0.542E+01 0.803E-02 -.281E-02 -.628E-02
-.745E+02 -.956E+02 -.183E+03 0.770E+02 0.100E+03 0.188E+03 -.247E+01 -.463E+01 -.462E+01 0.396E-02 -.845E-02 0.236E-02
-.182E+03 0.113E+03 0.437E+02 0.189E+03 -.116E+03 -.438E+02 -.704E+01 0.289E+01 0.123E+00 0.371E-02 0.304E-02 0.341E-02
0.192E+03 -.490E+02 -.813E+02 -.198E+03 0.511E+02 0.850E+02 0.551E+01 -.218E+01 -.357E+01 -.363E-03 -.531E-02 0.533E-02
-.194E+02 -.751E+02 0.101E+02 0.213E+02 0.806E+02 -.940E+01 -.183E+01 -.540E+01 -.723E+00 0.135E-02 0.399E-03 -.106E-02
0.640E+02 -.312E+02 0.320E+02 -.696E+02 0.312E+02 -.326E+02 0.561E+01 -.772E-01 0.550E+00 0.824E-03 0.142E-03 -.135E-02
-.250E+02 -.132E+01 0.739E+02 0.272E+02 -.787E+00 -.787E+02 -.219E+01 0.211E+01 0.474E+01 0.885E-03 -.315E-04 -.438E-03
0.295E+02 -.629E+02 -.365E+02 -.329E+02 0.671E+02 0.369E+02 0.347E+01 -.434E+01 -.415E+00 0.723E-03 -.105E-02 0.762E-03
-.702E+02 -.348E+02 -.135E+02 0.752E+02 0.368E+02 0.120E+02 -.500E+01 -.204E+01 0.158E+01 0.640E-03 -.156E-02 0.171E-03
-.140E+02 0.182E+02 -.733E+02 0.145E+02 -.206E+02 0.783E+02 -.462E+00 0.247E+01 -.508E+01 0.544E-03 -.134E-02 -.139E-03
-.626E+02 -.210E+02 0.408E+02 0.659E+02 0.246E+02 -.435E+02 -.342E+01 -.355E+01 0.275E+01 -.159E-03 -.144E-03 0.355E-03
-.224E+02 0.684E+02 0.354E+02 0.225E+02 -.734E+02 -.381E+02 -.155E-01 0.506E+01 0.264E+01 0.433E-03 0.236E-03 -.111E-03
-.490E+02 0.312E+02 -.508E+02 0.508E+02 -.319E+02 0.562E+02 -.186E+01 0.715E+00 -.534E+01 0.333E-04 0.576E-03 0.112E-03
0.173E+02 -.530E+02 -.525E+02 -.157E+02 0.568E+02 0.561E+02 -.169E+01 -.384E+01 -.359E+01 -.354E-04 -.898E-03 0.139E-02
0.503E+02 0.433E+02 -.429E+02 -.527E+02 -.474E+02 0.458E+02 0.240E+01 0.415E+01 -.294E+01 -.377E-03 -.695E-03 0.913E-03
0.635E+02 -.319E+02 0.303E+02 -.674E+02 0.343E+02 -.338E+02 0.388E+01 -.233E+01 0.347E+01 -.141E-02 -.500E-03 0.256E-04
0.257E+02 0.423E+02 0.312E+02 -.257E+02 -.423E+02 -.312E+02 0.781E-01 -.908E-02 0.173E-01 0.733E-03 -.303E-03 -.789E-03
-----------------------------------------------------------------------------------------------
-.542E+01 -.340E+02 -.942E+01 0.568E-13 0.213E-13 -.568E-13 0.537E+01 0.340E+02 0.943E+01 0.506E-01 -.315E-01 0.380E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18352 6.39349 4.88026 -0.221876 0.087599 0.010338
5.79375 7.87138 4.48561 -0.080999 -0.052791 -0.022011
5.59568 6.12986 6.44180 0.029462 0.052086 0.007218
5.78299 5.17136 3.93934 0.149837 -0.095561 -0.117416
3.57882 6.28075 4.57680 0.087896 0.050370 0.072281
5.37857 8.62885 3.33984 0.009560 -0.057654 0.111093
6.06527 7.12016 7.36251 -0.000611 0.025981 0.052144
7.14313 4.70225 3.95484 -0.071768 -0.004324 0.009413
2.52853 6.81777 5.38397 0.169877 -0.073574 0.073415
5.73173 9.65731 3.47948 0.033524 0.067943 -0.039841
4.28224 8.63765 3.24120 -0.027216 -0.005033 0.003023
5.81040 8.21165 2.41805 0.052296 0.001259 -0.053140
5.36798 7.97257 7.43822 0.012695 -0.074436 0.010457
7.04690 7.51163 7.05174 0.005479 -0.027015 0.030391
6.15518 6.63922 8.34872 0.001532 0.034288 -0.062320
7.80260 5.40197 3.41959 -0.028427 0.014327 -0.010010
7.14689 3.72802 3.44410 0.000548 0.038195 -0.007070
7.49748 4.57222 4.98679 0.009990 0.000038 0.048347
2.88487 7.58569 6.09501 -0.019576 -0.028533 -0.076716
2.05793 6.00513 5.96111 -0.014201 0.030679 -0.029023
1.78421 7.26896 4.71618 -0.091023 0.045127 -0.011879
4.76505 3.98977 3.15069 -0.006998 -0.028970 0.001308
-----------------------------------------------------------------------------------
total drift: -0.000820 0.023086 0.012674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0378655102 eV
energy without entropy= -115.9815113186 energy(sigma->0) = -116.01908078
d Force = 0.1995857E-02[ 0.310E-03, 0.368E-02] d Energy = 0.2017395E-02-0.215E-04
d Force =-0.1592692E+01[-0.146E+01,-0.173E+01] d Ewald =-0.1592696E+01 0.364E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5186858E-03 (-0.1433783E+00)
number of electron 57.0000047 magnetization
augmentation part 3.0712756 magnetization
free energy = -0.116038384985E+03 energy without entropy= -0.115982028860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2186528E-02 (-0.2723915E-02)
number of electron 57.0000047 magnetization
augmentation part 3.0718127 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
1.1050
free energy = -0.116040571513E+03 energy without entropy= -0.115984215663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1381260E-03 (-0.6977903E-04)
number of electron 57.0000047 magnetization
augmentation part 3.0715685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
0.9718 2.3448
free energy = -0.116040433387E+03 energy without entropy= -0.115984077555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1216096E-04 (-0.3799713E-04)
number of electron 57.0000047 magnetization
augmentation part 3.0716952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
2.3783 0.9657 0.9657
free energy = -0.116040421226E+03 energy without entropy= -0.115984065417E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4731739E-05 (-0.6953088E-05)
number of electron 57.0000047 magnetization
augmentation part 3.0716952 magnetization
free energy = -0.116040425958E+03 energy without entropy= -0.115984070201E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6055 2 -79.7690 3 -79.7955 4 -80.2801 5 -79.6928
6 -58.8509 7 -58.9054 8 -58.9582 9 -58.9494 10 -41.1210
11 -41.1316 12 -41.1424 13 -41.1544 14 -41.1060 15 -41.1309
16 -41.2494 17 -41.1665 18 -41.2407 19 -41.2811 20 -41.1170
21 -41.1921 22 -39.1506
E-fermi : -2.7853 XC(G=0): -2.5478 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.4582 2.00000
3 -24.2532 2.00000
4 -24.1870 2.00000
5 -16.7205 2.00000
6 -16.1026 2.00000
7 -16.0020 2.00000
8 -15.9133 2.00000
9 -12.6056 2.00000
10 -11.4115 2.00000
11 -11.2453 2.00000
12 -11.1917 2.00000
13 -10.3398 2.00000
14 -10.2603 2.00000
15 -10.1201 2.00000
16 -10.0938 2.00000
17 -10.0154 2.00000
18 -9.7781 2.00000
19 -9.6966 2.00000
20 -9.6164 2.00000
21 -7.6513 2.00000
22 -7.1842 2.00000
23 -6.9013 2.00000
24 -6.6272 2.00000
25 -6.4012 2.00000
26 -6.1749 2.00000
27 -6.0383 2.00000
28 -5.6989 2.00000
29 -2.7802 0.95697
30 -0.2365 -0.00000
31 0.7029 -0.00000
32 0.8516 -0.00000
33 0.9822 -0.00000
34 1.0451 -0.00000
35 1.1912 -0.00000
36 1.2291 -0.00000
37 1.8388 -0.00000
38 1.9006 -0.00000
39 2.0800 -0.00000
40 2.1740 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4586 2.00000
3 -24.2537 2.00000
4 -24.1874 2.00000
5 -16.7202 2.00000
6 -16.1026 2.00000
7 -16.0022 2.00000
8 -15.9146 2.00000
9 -12.6052 2.00000
10 -11.4113 2.00000
11 -11.2457 2.00000
12 -11.1918 2.00000
13 -10.3411 2.00000
14 -10.2621 2.00000
15 -10.1211 2.00000
16 -10.0935 2.00000
17 -10.0142 2.00000
18 -9.7785 2.00000
19 -9.6995 2.00000
20 -9.6169 2.00000
21 -7.6536 2.00000
22 -7.1833 2.00000
23 -6.9009 2.00000
24 -6.6277 2.00000
25 -6.4030 2.00000
26 -6.1753 2.00000
27 -6.0388 2.00000
28 -5.7020 2.00000
29 -2.7824 0.97514
30 0.0200 -0.00000
31 0.1976 -0.00000
32 0.7637 -0.00000
33 1.0901 -0.00000
34 1.2927 -0.00000
35 1.3832 -0.00000
36 1.4067 -0.00000
37 1.6111 -0.00000
38 1.6571 -0.00000
39 1.7827 -0.00000
40 2.1412 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4586 2.00000
3 -24.2536 2.00000
4 -24.1874 2.00000
5 -16.7206 2.00000
6 -16.1032 2.00000
7 -16.0021 2.00000
8 -15.9135 2.00000
9 -12.6060 2.00000
10 -11.4122 2.00000
11 -11.2459 2.00000
12 -11.1920 2.00000
13 -10.3382 2.00000
14 -10.2610 2.00000
15 -10.1231 2.00000
16 -10.0943 2.00000
17 -10.0156 2.00000
18 -9.7789 2.00000
19 -9.6971 2.00000
20 -9.6165 2.00000
21 -7.6501 2.00000
22 -7.1860 2.00000
23 -6.9013 2.00000
24 -6.6283 2.00000
25 -6.4024 2.00000
26 -6.1748 2.00000
27 -6.0394 2.00000
28 -5.7000 2.00000
29 -2.7885 1.02718
30 -0.0771 -0.00000
31 0.3076 -0.00000
32 0.8837 -0.00000
33 0.9387 -0.00000
34 1.1767 -0.00000
35 1.2451 -0.00000
36 1.4724 -0.00000
37 1.5609 -0.00000
38 1.6845 -0.00000
39 1.8707 -0.00000
40 2.2532 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2188 2.00000
2 -24.4586 2.00000
3 -24.2537 2.00000
4 -24.1874 2.00000
5 -16.7206 2.00000
6 -16.1023 2.00000
7 -16.0030 2.00000
8 -15.9135 2.00000
9 -12.6053 2.00000
10 -11.4119 2.00000
11 -11.2459 2.00000
12 -11.1938 2.00000
13 -10.3406 2.00000
14 -10.2616 2.00000
15 -10.1164 2.00000
16 -10.0948 2.00000
17 -10.0159 2.00000
18 -9.7800 2.00000
19 -9.6971 2.00000
20 -9.6172 2.00000
21 -7.6520 2.00000
22 -7.1847 2.00000
23 -6.9023 2.00000
24 -6.6278 2.00000
25 -6.4023 2.00000
26 -6.1748 2.00000
27 -6.0403 2.00000
28 -5.6993 2.00000
29 -2.7810 0.96373
30 -0.0289 -0.00000
31 0.1718 -0.00000
32 0.8517 -0.00000
33 1.1172 -0.00000
34 1.2093 -0.00000
35 1.2915 -0.00000
36 1.4252 -0.00000
37 1.4992 -0.00000
38 1.6646 -0.00000
39 1.8884 -0.00000
40 2.2199 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4585 2.00000
3 -24.2537 2.00000
4 -24.1873 2.00000
5 -16.7201 2.00000
6 -16.1029 2.00000
7 -16.0021 2.00000
8 -15.9147 2.00000
9 -12.6052 2.00000
10 -11.4116 2.00000
11 -11.2459 2.00000
12 -11.1916 2.00000
13 -10.3387 2.00000
14 -10.2621 2.00000
15 -10.1235 2.00000
16 -10.0935 2.00000
17 -10.0140 2.00000
18 -9.7787 2.00000
19 -9.6995 2.00000
20 -9.6165 2.00000
21 -7.6515 2.00000
22 -7.1844 2.00000
23 -6.8998 2.00000
24 -6.6279 2.00000
25 -6.4038 2.00000
26 -6.1741 2.00000
27 -6.0388 2.00000
28 -5.7021 2.00000
29 -2.7900 1.03953
30 0.2014 -0.00000
31 0.2615 -0.00000
32 0.5670 -0.00000
33 0.7614 -0.00000
34 1.1021 -0.00000
35 1.2913 -0.00000
36 1.4975 -0.00000
37 1.6857 -0.00000
38 1.8460 -0.00000
39 1.9102 -0.00000
40 2.0216 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4585 2.00000
3 -24.2536 2.00000
4 -24.1874 2.00000
5 -16.7204 2.00000
6 -16.1026 2.00000
7 -16.0029 2.00000
8 -15.9134 2.00000
9 -12.6055 2.00000
10 -11.4122 2.00000
11 -11.2460 2.00000
12 -11.1934 2.00000
13 -10.3386 2.00000
14 -10.2618 2.00000
15 -10.1188 2.00000
16 -10.0950 2.00000
17 -10.0158 2.00000
18 -9.7804 2.00000
19 -9.6969 2.00000
20 -9.6165 2.00000
21 -7.6499 2.00000
22 -7.1857 2.00000
23 -6.9015 2.00000
24 -6.6280 2.00000
25 -6.4027 2.00000
26 -6.1733 2.00000
27 -6.0400 2.00000
28 -5.6993 2.00000
29 -2.7884 1.02620
30 0.1293 -0.00000
31 0.2673 -0.00000
32 0.5497 -0.00000
33 0.7487 -0.00000
34 1.0825 -0.00000
35 1.3641 -0.00000
36 1.5282 -0.00000
37 1.7349 -0.00000
38 1.7953 -0.00000
39 1.9130 -0.00000
40 2.1118 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4586 2.00000
3 -24.2536 2.00000
4 -24.1874 2.00000
5 -16.7200 2.00000
6 -16.1021 2.00000
7 -16.0030 2.00000
8 -15.9146 2.00000
9 -12.6045 2.00000
10 -11.4110 2.00000
11 -11.2460 2.00000
12 -11.1932 2.00000
13 -10.3413 2.00000
14 -10.2630 2.00000
15 -10.1170 2.00000
16 -10.0941 2.00000
17 -10.0144 2.00000
18 -9.7798 2.00000
19 -9.6994 2.00000
20 -9.6168 2.00000
21 -7.6537 2.00000
22 -7.1828 2.00000
23 -6.9008 2.00000
24 -6.6278 2.00000
25 -6.4033 2.00000
26 -6.1742 2.00000
27 -6.0396 2.00000
28 -5.7014 2.00000
29 -2.7825 0.97630
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31 0.2859 -0.00000
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33 0.6947 -0.00000
34 1.0319 -0.00000
35 1.4062 -0.00000
36 1.5626 -0.00000
37 1.7969 -0.00000
38 1.8586 -0.00000
39 1.9851 -0.00000
40 2.1768 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.4583 2.00000
3 -24.2533 2.00000
4 -24.1870 2.00000
5 -16.7197 2.00000
6 -16.1022 2.00000
7 -16.0028 2.00000
8 -15.9144 2.00000
9 -12.6042 2.00000
10 -11.4111 2.00000
11 -11.2458 2.00000
12 -11.1926 2.00000
13 -10.3388 2.00000
14 -10.2626 2.00000
15 -10.1189 2.00000
16 -10.0939 2.00000
17 -10.0139 2.00000
18 -9.7797 2.00000
19 -9.6988 2.00000
20 -9.6161 2.00000
21 -7.6511 2.00000
22 -7.1833 2.00000
23 -6.8994 2.00000
24 -6.6271 2.00000
25 -6.4029 2.00000
26 -6.1722 2.00000
27 -6.0388 2.00000
28 -5.7005 2.00000
29 -2.7895 1.03495
30 0.4018 -0.00000
31 0.4270 -0.00000
32 0.4779 -0.00000
33 0.7027 -0.00000
34 0.8624 -0.00000
35 0.9295 -0.00000
36 1.2380 -0.00000
37 1.3547 -0.00000
38 2.0527 -0.00000
39 2.2586 -0.00000
40 2.2915 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.010 -0.006 0.002
27.365 38.195 -0.008 -0.004 0.002 -0.015 -0.008 0.003
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.002 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.015 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.002 0.003 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.881 -6.848 -0.088 0.051 -0.069 0.029 -0.023 0.025
-6.848 3.825 0.099 -0.010 0.039 -0.027 0.009 -0.012
-0.088 0.099 5.887 0.071 0.208 -1.935 -0.038 -0.093
0.051 -0.010 0.071 5.873 0.345 -0.038 -1.925 -0.146
-0.069 0.039 0.208 0.345 5.870 -0.093 -0.146 -1.910
0.029 -0.027 -1.935 -0.038 -0.093 0.660 0.016 0.037
-0.023 0.009 -0.038 -1.925 -0.146 0.016 0.656 0.058
0.025 -0.012 -0.093 -0.146 -1.910 0.037 0.058 0.648
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.37382 414.95353 589.79981 -222.15084 108.60980 -5.14535
Hartree 1472.09705 1210.27310 1329.36997 -154.80474 68.94564 -17.30281
E(xc) -233.49258 -233.65840 -233.58966 -0.07290 0.23410 0.13347
Local -2869.09534 -2253.31190 -2540.70858 369.62825 -170.51921 25.96656
n-local -116.04091 -119.32965 -117.94075 -1.94767 0.98361 0.40381
augment 21.79898 22.70024 22.23332 0.57104 -0.55434 -0.26238
Kinetic 929.25583 942.17103 935.00695 8.77292 -7.55502 -3.74126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8556093 -3.9545158 -3.5814081 -0.0039564 0.1445770 0.0520372
in kB -6.1773698 -6.3358355 -5.7380509 -0.0063388 0.2316381 0.0833728
external PRESSURE = -6.0837521 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.592E+01 0.188E+02 0.268E+01 -.632E+01 -.167E+02 -.142E+01 0.215E+00 -.212E+01 -.129E+01 0.194E-02 -.570E-02 0.528E-02
-.148E+03 -.187E+03 -.237E+02 0.171E+03 0.198E+03 0.465E+02 -.232E+02 -.105E+02 -.228E+02 -.106E-01 -.846E-04 -.330E-03
-.167E+02 0.166E+03 -.194E+03 0.127E+02 -.199E+03 0.202E+03 0.402E+01 0.328E+02 -.822E+01 -.161E-02 -.240E-02 -.432E-02
0.292E+02 0.166E+03 0.158E+03 -.511E+02 -.176E+03 -.176E+03 0.219E+02 0.100E+02 0.180E+02 0.107E-01 0.128E-01 -.145E-01
0.187E+03 0.972E+02 0.130E+03 -.193E+03 -.116E+03 -.159E+03 0.585E+01 0.183E+02 0.290E+02 -.320E-02 0.453E-02 0.692E-02
0.152E+02 -.157E+03 0.157E+03 -.170E+02 0.161E+03 -.162E+03 0.185E+01 -.398E+01 0.544E+01 0.311E-02 -.206E-02 -.972E-02
-.748E+02 -.952E+02 -.184E+03 0.773E+02 0.999E+02 0.189E+03 -.247E+01 -.461E+01 -.463E+01 -.762E-03 -.991E-02 0.508E-03
-.182E+03 0.113E+03 0.431E+02 0.189E+03 -.116E+03 -.432E+02 -.701E+01 0.290E+01 0.791E-01 -.347E-02 0.743E-02 0.432E-02
0.192E+03 -.487E+02 -.819E+02 -.198E+03 0.508E+02 0.855E+02 0.548E+01 -.213E+01 -.365E+01 0.187E-02 -.445E-02 0.106E-01
-.195E+02 -.751E+02 0.103E+02 0.213E+02 0.805E+02 -.968E+01 -.182E+01 -.539E+01 -.695E+00 0.677E-03 0.526E-04 -.110E-02
0.639E+02 -.311E+02 0.324E+02 -.695E+02 0.312E+02 -.330E+02 0.561E+01 -.821E-01 0.582E+00 0.925E-04 -.421E-03 -.999E-03
-.253E+02 -.115E+01 0.738E+02 0.276E+02 -.963E+00 -.786E+02 -.222E+01 0.212E+01 0.471E+01 -.115E-03 0.259E-03 -.278E-03
0.294E+02 -.628E+02 -.367E+02 -.329E+02 0.671E+02 0.372E+02 0.346E+01 -.435E+01 -.441E+00 -.389E-03 -.116E-02 0.250E-03
-.702E+02 -.348E+02 -.136E+02 0.752E+02 0.368E+02 0.121E+02 -.500E+01 -.204E+01 0.157E+01 0.201E-03 -.138E-02 0.116E-03
-.141E+02 0.185E+02 -.732E+02 0.145E+02 -.209E+02 0.782E+02 -.465E+00 0.248E+01 -.507E+01 -.224E-03 -.982E-03 -.746E-03
-.628E+02 -.209E+02 0.405E+02 0.662E+02 0.245E+02 -.432E+02 -.344E+01 -.354E+01 0.273E+01 -.962E-03 0.356E-03 0.769E-03
-.226E+02 0.684E+02 0.353E+02 0.226E+02 -.735E+02 -.380E+02 -.268E-01 0.506E+01 0.264E+01 -.410E-03 0.709E-03 0.202E-03
-.488E+02 0.313E+02 -.509E+02 0.506E+02 -.320E+02 0.563E+02 -.183E+01 0.714E+00 -.534E+01 -.640E-03 0.115E-02 0.355E-04
0.173E+02 -.531E+02 -.526E+02 -.156E+02 0.569E+02 0.561E+02 -.170E+01 -.386E+01 -.360E+01 -.658E-04 -.162E-02 0.103E-02
0.502E+02 0.435E+02 -.430E+02 -.527E+02 -.477E+02 0.459E+02 0.239E+01 0.418E+01 -.295E+01 0.671E-03 0.395E-03 0.889E-03
0.635E+02 -.318E+02 0.299E+02 -.675E+02 0.342E+02 -.333E+02 0.388E+01 -.232E+01 0.342E+01 -.469E-03 -.399E-03 0.761E-03
0.256E+02 0.423E+02 0.309E+02 -.257E+02 -.424E+02 -.310E+02 0.768E-01 -.997E-02 0.173E-01 -.470E-04 0.508E-03 -.238E-03
-----------------------------------------------------------------------------------------------
-.559E+01 -.337E+02 -.959E+01 0.995E-13 0.853E-13 -.142E-13 0.558E+01 0.337E+02 0.960E+01 -.371E-02 -.236E-02 -.614E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.18001 6.39726 4.87795 -0.177623 0.027088 -0.025675
5.78844 7.87490 4.48475 -0.061393 -0.032487 -0.007826
5.59453 6.13026 6.43753 0.014122 0.018710 -0.004148
5.78422 5.17730 3.93333 0.087912 -0.044871 -0.087149
3.57618 6.28396 4.57643 0.071490 0.037384 0.056959
5.38051 8.62798 3.33492 0.019060 -0.022871 0.075509
6.06447 7.11484 7.36136 0.026526 0.047629 0.088382
7.14245 4.70724 3.95710 -0.032188 -0.003578 0.015905
2.52872 6.81674 5.38896 0.106491 -0.019137 0.004303
5.73350 9.65794 3.47021 0.028219 0.043579 -0.030090
4.28482 8.63757 3.22991 -0.028990 -0.006884 0.001089
5.81799 8.20720 2.41699 0.043188 0.002122 -0.046759
5.36803 7.96722 7.44205 0.009643 -0.065849 0.007939
7.04684 7.50698 7.05260 -0.002603 -0.025730 0.030928
6.15503 6.63047 8.34617 0.000112 0.033429 -0.068392
7.80671 5.40579 3.42563 -0.034123 0.012681 -0.009937
7.14852 3.73328 3.44675 0.004059 0.024665 -0.012083
7.49225 4.57705 4.99092 0.003970 -0.000650 0.044083
2.88610 7.58452 6.09827 -0.011266 -0.013740 -0.055199
2.06151 6.00343 5.96538 -0.024125 -0.000709 -0.003212
1.77805 7.26891 4.72520 -0.037866 0.015713 0.021835
4.76482 3.98684 3.15344 -0.004612 -0.026493 0.003537
-----------------------------------------------------------------------------------
total drift: -0.005398 0.017362 0.008205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0404259582 eV
energy without entropy= -115.9840702015 energy(sigma->0) = -116.02164071
d Force = 0.2509210E-02[ 0.210E-02, 0.292E-02] d Energy = 0.2560448E-02-0.512E-04
d Force =-0.1709901E+01[-0.168E+01,-0.174E+01] d Ewald =-0.1709911E+01 0.966E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002560 1 .order -0.002509 -0.002921 -0.002098
(g-gl).g = 0.110E-01 g.g = 0.119E-01 gl.gl = 0.807E-02
g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho = 0.465E-03
gamma = 1.36621
trial = 0.23261
opt step = 0.54803 (harmonic = 0.82566) maximal distance =0.02125973
next E = -116.041976 (d E = -0.00411)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1667009E-02 (-0.2633732E+00)
number of electron 57.0000077 magnetization
augmentation part 3.0726638 magnetization
free energy = -0.116038754218E+03 energy without entropy= -0.115982395779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4074865E-02 (-0.5000737E-02)
number of electron 57.0000077 magnetization
augmentation part 3.0735374 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
1.1044
free energy = -0.116042829082E+03 energy without entropy= -0.115986470953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2497734E-03 (-0.1243468E-03)
number of electron 57.0000077 magnetization
augmentation part 3.0731269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
0.9675 2.3783
free energy = -0.116042579309E+03 energy without entropy= -0.115986221213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2451013E-04 (-0.6968583E-04)
number of electron 57.0000077 magnetization
augmentation part 3.0732899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
2.3800 0.9717 0.9717
free energy = -0.116042554799E+03 energy without entropy= -0.115986196751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4733714E-05 (-0.1255391E-04)
number of electron 57.0000077 magnetization
augmentation part 3.0732820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.4729 0.8507 1.1677 1.1677
free energy = -0.116042559533E+03 energy without entropy= -0.115986201548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1302075E-05 (-0.2617086E-05)
number of electron 57.0000077 magnetization
augmentation part 3.0732820 magnetization
free energy = -0.116042560835E+03 energy without entropy= -0.115986202870E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6103 2 -79.7748 3 -79.8086 4 -80.2718 5 -79.7065
6 -58.8538 7 -58.9075 8 -58.9486 9 -58.9550 10 -41.1100
11 -41.1308 12 -41.1357 13 -41.1556 14 -41.1012 15 -41.1259
16 -41.2350 17 -41.1608 18 -41.2258 19 -41.2948 20 -41.1363
21 -41.1655 22 -39.1477
E-fermi : -2.7931 XC(G=0): -2.5442 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2298 2.00000
2 -24.4655 2.00000
3 -24.2772 2.00000
4 -24.2078 2.00000
5 -16.7192 2.00000
6 -16.1032 2.00000
7 -16.0024 2.00000
8 -15.9125 2.00000
9 -12.6127 2.00000
10 -11.4188 2.00000
11 -11.2543 2.00000
12 -11.2021 2.00000
13 -10.3391 2.00000
14 -10.2617 2.00000
15 -10.1241 2.00000
16 -10.0982 2.00000
17 -10.0191 2.00000
18 -9.7879 2.00000
19 -9.7032 2.00000
20 -9.6213 2.00000
21 -7.6362 2.00000
22 -7.1841 2.00000
23 -6.8943 2.00000
24 -6.6276 2.00000
25 -6.3956 2.00000
26 -6.1832 2.00000
27 -6.0449 2.00000
28 -5.7032 2.00000
29 -2.7881 0.95754
30 -0.2347 -0.00000
31 0.7055 -0.00000
32 0.8561 -0.00000
33 0.9861 -0.00000
34 1.0441 -0.00000
35 1.1941 -0.00000
36 1.2315 -0.00000
37 1.8441 -0.00000
38 1.9035 -0.00000
39 2.0895 -0.00000
40 2.1715 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2303 2.00000
2 -24.4659 2.00000
3 -24.2777 2.00000
4 -24.2082 2.00000
5 -16.7189 2.00000
6 -16.1031 2.00000
7 -16.0027 2.00000
8 -15.9139 2.00000
9 -12.6123 2.00000
10 -11.4187 2.00000
11 -11.2547 2.00000
12 -11.2022 2.00000
13 -10.3404 2.00000
14 -10.2634 2.00000
15 -10.1251 2.00000
16 -10.0981 2.00000
17 -10.0178 2.00000
18 -9.7882 2.00000
19 -9.7061 2.00000
20 -9.6218 2.00000
21 -7.6385 2.00000
22 -7.1831 2.00000
23 -6.8939 2.00000
24 -6.6281 2.00000
25 -6.3974 2.00000
26 -6.1835 2.00000
27 -6.0454 2.00000
28 -5.7063 2.00000
29 -2.7902 0.97572
30 0.0251 -0.00000
31 0.1960 -0.00000
32 0.7687 -0.00000
33 1.0915 -0.00000
34 1.2947 -0.00000
35 1.3855 -0.00000
36 1.4092 -0.00000
37 1.6134 -0.00000
38 1.6581 -0.00000
39 1.7837 -0.00000
40 2.1461 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2303 2.00000
2 -24.4659 2.00000
3 -24.2777 2.00000
4 -24.2083 2.00000
5 -16.7192 2.00000
6 -16.1037 2.00000
7 -16.0026 2.00000
8 -15.9128 2.00000
9 -12.6131 2.00000
10 -11.4196 2.00000
11 -11.2549 2.00000
12 -11.2024 2.00000
13 -10.3375 2.00000
14 -10.2623 2.00000
15 -10.1271 2.00000
16 -10.0989 2.00000
17 -10.0193 2.00000
18 -9.7887 2.00000
19 -9.7036 2.00000
20 -9.6216 2.00000
21 -7.6350 2.00000
22 -7.1859 2.00000
23 -6.8944 2.00000
24 -6.6287 2.00000
25 -6.3968 2.00000
26 -6.1831 2.00000
27 -6.0459 2.00000
28 -5.7042 2.00000
29 -2.7963 1.02658
30 -0.0773 -0.00000
31 0.3144 -0.00000
32 0.8856 -0.00000
33 0.9389 -0.00000
34 1.1808 -0.00000
35 1.2431 -0.00000
36 1.4757 -0.00000
37 1.5665 -0.00000
38 1.6878 -0.00000
39 1.8771 -0.00000
40 2.2572 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2302 2.00000
2 -24.4659 2.00000
3 -24.2778 2.00000
4 -24.2083 2.00000
5 -16.7193 2.00000
6 -16.1028 2.00000
7 -16.0035 2.00000
8 -15.9128 2.00000
9 -12.6124 2.00000
10 -11.4192 2.00000
11 -11.2550 2.00000
12 -11.2042 2.00000
13 -10.3399 2.00000
14 -10.2629 2.00000
15 -10.1205 2.00000
16 -10.0992 2.00000
17 -10.0196 2.00000
18 -9.7896 2.00000
19 -9.7037 2.00000
20 -9.6222 2.00000
21 -7.6369 2.00000
22 -7.1846 2.00000
23 -6.8954 2.00000
24 -6.6283 2.00000
25 -6.3966 2.00000
26 -6.1830 2.00000
27 -6.0469 2.00000
28 -5.7034 2.00000
29 -2.7889 0.96431
30 -0.0298 -0.00000
31 0.1747 -0.00000
32 0.8568 -0.00000
33 1.1239 -0.00000
34 1.2124 -0.00000
35 1.2956 -0.00000
36 1.4248 -0.00000
37 1.5001 -0.00000
38 1.6719 -0.00000
39 1.8879 -0.00000
40 2.2215 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2303 2.00000
2 -24.4659 2.00000
3 -24.2778 2.00000
4 -24.2082 2.00000
5 -16.7188 2.00000
6 -16.1034 2.00000
7 -16.0026 2.00000
8 -15.9140 2.00000
9 -12.6123 2.00000
10 -11.4190 2.00000
11 -11.2549 2.00000
12 -11.2020 2.00000
13 -10.3380 2.00000
14 -10.2635 2.00000
15 -10.1275 2.00000
16 -10.0982 2.00000
17 -10.0175 2.00000
18 -9.7884 2.00000
19 -9.7060 2.00000
20 -9.6215 2.00000
21 -7.6364 2.00000
22 -7.1842 2.00000
23 -6.8928 2.00000
24 -6.6283 2.00000
25 -6.3982 2.00000
26 -6.1823 2.00000
27 -6.0454 2.00000
28 -5.7063 2.00000
29 -2.7977 1.03884
30 0.2038 -0.00000
31 0.2618 -0.00000
32 0.5744 -0.00000
33 0.7654 -0.00000
34 1.1001 -0.00000
35 1.2922 -0.00000
36 1.4960 -0.00000
37 1.6851 -0.00000
38 1.8470 -0.00000
39 1.9164 -0.00000
40 2.0256 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2302 2.00000
2 -24.4658 2.00000
3 -24.2777 2.00000
4 -24.2083 2.00000
5 -16.7191 2.00000
6 -16.1031 2.00000
7 -16.0034 2.00000
8 -15.9127 2.00000
9 -12.6125 2.00000
10 -11.4196 2.00000
11 -11.2551 2.00000
12 -11.2038 2.00000
13 -10.3378 2.00000
14 -10.2631 2.00000
15 -10.1230 2.00000
16 -10.0994 2.00000
17 -10.0194 2.00000
18 -9.7900 2.00000
19 -9.7034 2.00000
20 -9.6217 2.00000
21 -7.6348 2.00000
22 -7.1856 2.00000
23 -6.8946 2.00000
24 -6.6285 2.00000
25 -6.3971 2.00000
26 -6.1815 2.00000
27 -6.0466 2.00000
28 -5.7035 2.00000
29 -2.7962 1.02576
30 0.1264 -0.00000
31 0.2687 -0.00000
32 0.5551 -0.00000
33 0.7572 -0.00000
34 1.0856 -0.00000
35 1.3695 -0.00000
36 1.5256 -0.00000
37 1.7371 -0.00000
38 1.7983 -0.00000
39 1.9156 -0.00000
40 2.1130 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2302 2.00000
2 -24.4659 2.00000
3 -24.2777 2.00000
4 -24.2083 2.00000
5 -16.7187 2.00000
6 -16.1026 2.00000
7 -16.0035 2.00000
8 -15.9139 2.00000
9 -12.6116 2.00000
10 -11.4184 2.00000
11 -11.2550 2.00000
12 -11.2036 2.00000
13 -10.3406 2.00000
14 -10.2643 2.00000
15 -10.1211 2.00000
16 -10.0987 2.00000
17 -10.0179 2.00000
18 -9.7894 2.00000
19 -9.7060 2.00000
20 -9.6219 2.00000
21 -7.6387 2.00000
22 -7.1826 2.00000
23 -6.8938 2.00000
24 -6.6282 2.00000
25 -6.3977 2.00000
26 -6.1824 2.00000
27 -6.0462 2.00000
28 -5.7057 2.00000
29 -2.7904 0.97690
30 0.2468 -0.00000
31 0.2856 -0.00000
32 0.4560 -0.00000
33 0.6937 -0.00000
34 1.0401 -0.00000
35 1.4107 -0.00000
36 1.5648 -0.00000
37 1.8057 -0.00000
38 1.8630 -0.00000
39 1.9904 -0.00000
40 2.1793 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2299 2.00000
2 -24.4656 2.00000
3 -24.2774 2.00000
4 -24.2078 2.00000
5 -16.7184 2.00000
6 -16.1027 2.00000
7 -16.0032 2.00000
8 -15.9137 2.00000
9 -12.6113 2.00000
10 -11.4185 2.00000
11 -11.2548 2.00000
12 -11.2030 2.00000
13 -10.3381 2.00000
14 -10.2640 2.00000
15 -10.1230 2.00000
16 -10.0985 2.00000
17 -10.0174 2.00000
18 -9.7893 2.00000
19 -9.7054 2.00000
20 -9.6212 2.00000
21 -7.6360 2.00000
22 -7.1830 2.00000
23 -6.8925 2.00000
24 -6.6275 2.00000
25 -6.3972 2.00000
26 -6.1804 2.00000
27 -6.0454 2.00000
28 -5.7047 2.00000
29 -2.7972 1.03436
30 0.4018 -0.00000
31 0.4263 -0.00000
32 0.4809 -0.00000
33 0.7048 -0.00000
34 0.8681 -0.00000
35 0.9336 -0.00000
36 1.2429 -0.00000
37 1.3577 -0.00000
38 2.0577 -0.00000
39 2.2628 -0.00000
40 2.2985 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.196 -0.008 -0.004 0.001 -0.014 -0.008 0.003
-0.005 -0.008 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.003 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.895 -6.856 -0.050 0.076 -0.080 0.014 -0.033 0.029
-6.856 3.829 0.077 -0.026 0.045 -0.019 0.015 -0.015
-0.050 0.077 5.880 0.044 0.218 -1.931 -0.028 -0.097
0.076 -0.026 0.044 5.874 0.352 -0.028 -1.926 -0.149
-0.080 0.045 0.218 0.352 5.894 -0.097 -0.149 -1.919
0.014 -0.019 -1.931 -0.028 -0.097 0.659 0.012 0.039
-0.033 0.015 -0.028 -1.926 -0.149 0.012 0.656 0.059
0.029 -0.015 -0.097 -0.149 -1.919 0.039 0.059 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.17793 408.61212 596.54651 -221.68925 105.45016 -6.53117
Hartree 1473.47743 1205.95788 1334.25189 -154.85229 66.94580 -18.52595
E(xc) -233.51554 -233.68285 -233.60471 -0.07382 0.23426 0.13156
Local -2872.31243 -2242.88639 -2552.05212 369.32479 -165.45357 28.57644
n-local -116.03670 -119.43250 -117.92671 -1.89834 0.90402 0.41811
augment 21.80940 22.72405 22.21530 0.56365 -0.54306 -0.26211
Kinetic 929.35994 942.58102 934.81149 8.71599 -7.41088 -3.72441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7924365 -3.8791286 -3.5108138 0.0907312 0.1267292 0.0824553
in kB -6.0761557 -6.2150518 -5.6249463 0.1453675 0.2030427 0.1321080
external PRESSURE = -5.9720513 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.630E+01 0.192E+02 0.318E+01 -.669E+01 -.170E+02 -.189E+01 0.282E+00 -.227E+01 -.137E+01 0.816E-03 0.226E-02 0.376E-02
-.147E+03 -.189E+03 -.251E+02 0.170E+03 0.199E+03 0.480E+02 -.230E+02 -.106E+02 -.230E+02 -.423E-02 0.195E-02 0.373E-02
-.167E+02 0.166E+03 -.193E+03 0.127E+02 -.199E+03 0.201E+03 0.399E+01 0.329E+02 -.797E+01 -.116E-02 0.125E-02 -.379E-03
0.293E+02 0.165E+03 0.160E+03 -.512E+02 -.174E+03 -.179E+03 0.219E+02 0.977E+01 0.184E+02 0.366E-02 0.940E-02 -.636E-02
0.188E+03 0.968E+02 0.130E+03 -.194E+03 -.115E+03 -.160E+03 0.597E+01 0.182E+02 0.292E+02 -.366E-02 0.276E-02 0.512E-02
0.145E+02 -.157E+03 0.158E+03 -.163E+02 0.161E+03 -.163E+03 0.182E+01 -.393E+01 0.547E+01 0.457E-02 -.579E-02 0.177E-02
-.751E+02 -.948E+02 -.185E+03 0.777E+02 0.994E+02 0.189E+03 -.247E+01 -.459E+01 -.465E+01 -.736E-04 -.451E-02 0.142E-02
-.183E+03 0.114E+03 0.422E+02 0.190E+03 -.117E+03 -.422E+02 -.698E+01 0.291E+01 0.195E-01 0.770E-03 0.440E-02 0.398E-02
0.192E+03 -.483E+02 -.826E+02 -.198E+03 0.504E+02 0.862E+02 0.543E+01 -.208E+01 -.375E+01 0.184E-02 -.331E-02 0.712E-02
-.195E+02 -.750E+02 0.107E+02 0.213E+02 0.804E+02 -.101E+02 -.181E+01 -.538E+01 -.657E+00 0.634E-03 -.335E-03 -.118E-03
0.638E+02 -.310E+02 0.329E+02 -.695E+02 0.311E+02 -.335E+02 0.561E+01 -.892E-01 0.626E+00 -.102E-03 -.587E-03 -.243E-03
-.259E+02 -.936E+00 0.736E+02 0.282E+02 -.120E+01 -.783E+02 -.226E+01 0.214E+01 0.467E+01 0.229E-03 -.242E-03 0.124E-03
0.293E+02 -.627E+02 -.371E+02 -.328E+02 0.670E+02 0.375E+02 0.346E+01 -.435E+01 -.478E+00 -.911E-04 -.113E-02 0.114E-03
-.702E+02 -.347E+02 -.138E+02 0.752E+02 0.367E+02 0.122E+02 -.500E+01 -.204E+01 0.155E+01 -.243E-03 -.101E-02 0.984E-04
-.141E+02 0.188E+02 -.732E+02 0.146E+02 -.213E+02 0.781E+02 -.470E+00 0.250E+01 -.505E+01 -.272E-03 -.494E-03 -.881E-03
-.631E+02 -.209E+02 0.400E+02 0.665E+02 0.244E+02 -.427E+02 -.347E+01 -.352E+01 0.269E+01 -.123E-04 0.672E-03 0.602E-03
-.228E+02 0.685E+02 0.353E+02 0.228E+02 -.736E+02 -.379E+02 -.425E-01 0.507E+01 0.265E+01 -.729E-04 0.218E-03 0.745E-04
-.485E+02 0.314E+02 -.511E+02 0.503E+02 -.321E+02 0.564E+02 -.180E+01 0.714E+00 -.534E+01 -.173E-03 0.986E-03 0.733E-03
0.172E+02 -.531E+02 -.527E+02 -.155E+02 0.570E+02 0.563E+02 -.171E+01 -.388E+01 -.360E+01 0.555E-04 -.108E-02 0.958E-03
0.501E+02 0.438E+02 -.431E+02 -.525E+02 -.480E+02 0.461E+02 0.239E+01 0.421E+01 -.297E+01 0.543E-03 0.217E-03 0.850E-03
0.636E+02 -.317E+02 0.293E+02 -.675E+02 0.340E+02 -.326E+02 0.388E+01 -.230E+01 0.335E+01 -.357E-03 -.279E-03 0.767E-03
0.255E+02 0.424E+02 0.306E+02 -.256E+02 -.424E+02 -.306E+02 0.747E-01 -.110E-01 0.173E-01 -.684E-03 0.110E-03 -.364E-03
-----------------------------------------------------------------------------------------------
-.586E+01 -.333E+02 -.984E+01 0.639E-13 -.639E-13 -.782E-13 0.586E+01 0.333E+02 0.980E+01 0.201E-02 0.546E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17527 6.40237 4.87482 -0.105555 -0.061652 -0.077190
5.78123 7.87967 4.48358 -0.036519 0.000330 0.015213
5.59297 6.13079 6.43174 -0.007823 -0.024310 -0.018852
5.78588 5.18535 3.92518 0.007987 0.026773 -0.051525
3.57262 6.28831 4.57593 0.044776 0.019927 0.036229
5.38314 8.62680 3.32825 0.028891 0.025416 0.023230
6.06338 7.10761 7.35981 0.064506 0.077773 0.139645
7.14154 4.71400 3.96018 0.023548 0.001266 0.024366
2.52897 6.81535 5.39574 0.021623 0.050757 -0.090325
5.73590 9.65879 3.45762 0.020337 0.009462 -0.016663
4.28831 8.63745 3.21459 -0.030022 -0.010528 -0.001027
5.82828 8.20116 2.41556 0.028745 0.004714 -0.034937
5.36810 7.95998 7.44725 0.005025 -0.055386 0.004725
7.04676 7.50066 7.05377 -0.014122 -0.024721 0.032225
6.15484 6.61861 8.34271 -0.002740 0.031992 -0.077392
7.81229 5.41096 3.43381 -0.044875 0.008943 -0.007521
7.15073 3.74042 3.45034 0.007757 0.006759 -0.017845
7.48516 4.58360 4.99651 -0.005883 -0.001486 0.036839
2.88776 7.58292 6.10271 -0.000585 0.005410 -0.025585
2.06635 6.00113 5.97116 -0.037372 -0.043164 0.031789
1.76971 7.26885 4.73744 0.034615 -0.024877 0.067690
4.76452 3.98287 3.15716 -0.002315 -0.023397 0.006908
-----------------------------------------------------------------------------------
total drift: -0.000539 0.019831 -0.009840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0425608346 eV
energy without entropy= -115.9862028701 energy(sigma->0) = -116.02377485
d Force = 0.2115727E-02[ 0.139E-02, 0.284E-02] d Energy = 0.2134876E-02-0.191E-04
d Force =-0.2209380E+01[-0.215E+01,-0.227E+01] d Ewald =-0.2209400E+01 0.198E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1589278E-01 (-0.1052150E+01)
number of electron 57.0000108 magnetization
augmentation part 3.0745317 magnetization
free energy = -0.116026666750E+03 energy without entropy= -0.115970303009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1628349E-01 (-0.1999626E-01)
number of electron 57.0000108 magnetization
augmentation part 3.0773494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
1.0996
free energy = -0.116042950236E+03 energy without entropy= -0.115986586955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1072042E-02 (-0.5168011E-03)
number of electron 57.0000108 magnetization
augmentation part 3.0758808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
0.9647 2.3455
free energy = -0.116041878194E+03 energy without entropy= -0.115985515197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1431154E-03 (-0.2685892E-03)
number of electron 57.0000108 magnetization
augmentation part 3.0759539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.3773 0.9764 0.9764
free energy = -0.116041735078E+03 energy without entropy= -0.115985372254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2394132E-04 (-0.4889085E-04)
number of electron 57.0000108 magnetization
augmentation part 3.0760912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
2.4718 0.8589 1.1683 1.1683
free energy = -0.116041759020E+03 energy without entropy= -0.115985396255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 6) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2523379E-05 (-0.9752872E-05)
number of electron 57.0000108 magnetization
augmentation part 3.0760912 magnetization
free energy = -0.116041761543E+03 energy without entropy= -0.115985398806E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6201 2 -79.7930 3 -79.8315 4 -80.2518 5 -79.7351
6 -58.8611 7 -58.9116 8 -58.9282 9 -58.9666 10 -41.0901
11 -41.1293 12 -41.1201 13 -41.1569 14 -41.0906 15 -41.1131
16 -41.2047 17 -41.1508 18 -41.1942 19 -41.3226 20 -41.1751
21 -41.1150 22 -39.1424
E-fermi : -2.8095 XC(G=0): -2.5368 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2524 2.00000
2 -24.4759 2.00000
3 -24.3233 2.00000
4 -24.2496 2.00000
5 -16.7164 2.00000
6 -16.1046 2.00000
7 -16.0030 2.00000
8 -15.9090 2.00000
9 -12.6261 2.00000
10 -11.4331 2.00000
11 -11.2715 2.00000
12 -11.2214 2.00000
13 -10.3368 2.00000
14 -10.2643 2.00000
15 -10.1315 2.00000
16 -10.1083 2.00000
17 -10.0222 2.00000
18 -9.8084 2.00000
19 -9.7113 2.00000
20 -9.6302 2.00000
21 -7.6060 2.00000
22 -7.1849 2.00000
23 -6.8818 2.00000
24 -6.6267 2.00000
25 -6.3840 2.00000
26 -6.2015 2.00000
27 -6.0579 2.00000
28 -5.7119 2.00000
29 -2.8047 0.95887
30 -0.2307 -0.00000
31 0.7088 -0.00000
32 0.8634 -0.00000
33 0.9958 -0.00000
34 1.0433 -0.00000
35 1.1975 -0.00000
36 1.2369 -0.00000
37 1.8542 -0.00000
38 1.9089 -0.00000
39 2.1051 -0.00000
40 2.1695 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2528 2.00000
2 -24.4763 2.00000
3 -24.3238 2.00000
4 -24.2500 2.00000
5 -16.7161 2.00000
6 -16.1046 2.00000
7 -16.0033 2.00000
8 -15.9104 2.00000
9 -12.6257 2.00000
10 -11.4330 2.00000
11 -11.2718 2.00000
12 -11.2215 2.00000
13 -10.3381 2.00000
14 -10.2662 2.00000
15 -10.1326 2.00000
16 -10.1085 2.00000
17 -10.0207 2.00000
18 -9.8085 2.00000
19 -9.7144 2.00000
20 -9.6306 2.00000
21 -7.6084 2.00000
22 -7.1837 2.00000
23 -6.8814 2.00000
24 -6.6272 2.00000
25 -6.3859 2.00000
26 -6.2018 2.00000
27 -6.0584 2.00000
28 -5.7152 2.00000
29 -2.8068 0.97700
30 0.0332 -0.00000
31 0.1963 -0.00000
32 0.7770 -0.00000
33 1.0946 -0.00000
34 1.2979 -0.00000
35 1.3879 -0.00000
36 1.4153 -0.00000
37 1.6170 -0.00000
38 1.6589 -0.00000
39 1.7875 -0.00000
40 2.1515 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2528 2.00000
2 -24.4764 2.00000
3 -24.3238 2.00000
4 -24.2500 2.00000
5 -16.7164 2.00000
6 -16.1051 2.00000
7 -16.0032 2.00000
8 -15.9092 2.00000
9 -12.6265 2.00000
10 -11.4339 2.00000
11 -11.2720 2.00000
12 -11.2218 2.00000
13 -10.3351 2.00000
14 -10.2650 2.00000
15 -10.1345 2.00000
16 -10.1090 2.00000
17 -10.0224 2.00000
18 -9.8092 2.00000
19 -9.7116 2.00000
20 -9.6307 2.00000
21 -7.6047 2.00000
22 -7.1866 2.00000
23 -6.8820 2.00000
24 -6.6278 2.00000
25 -6.3852 2.00000
26 -6.2014 2.00000
27 -6.0588 2.00000
28 -5.7130 2.00000
29 -2.8125 1.02528
30 -0.0764 -0.00000
31 0.3250 -0.00000
32 0.8885 -0.00000
33 0.9400 -0.00000
34 1.1890 -0.00000
35 1.2390 -0.00000
36 1.4818 -0.00000
37 1.5793 -0.00000
38 1.6918 -0.00000
39 1.8893 -0.00000
40 2.2645 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2527 2.00000
2 -24.4764 2.00000
3 -24.3239 2.00000
4 -24.2500 2.00000
5 -16.7164 2.00000
6 -16.1043 2.00000
7 -16.0041 2.00000
8 -15.9092 2.00000
9 -12.6258 2.00000
10 -11.4334 2.00000
11 -11.2723 2.00000
12 -11.2235 2.00000
13 -10.3377 2.00000
14 -10.2655 2.00000
15 -10.1284 2.00000
16 -10.1092 2.00000
17 -10.0228 2.00000
18 -9.8098 2.00000
19 -9.7118 2.00000
20 -9.6311 2.00000
21 -7.6067 2.00000
22 -7.1854 2.00000
23 -6.8829 2.00000
24 -6.6275 2.00000
25 -6.3850 2.00000
26 -6.2014 2.00000
27 -6.0599 2.00000
28 -5.7122 2.00000
29 -2.8055 0.96560
30 -0.0304 -0.00000
31 0.1794 -0.00000
32 0.8650 -0.00000
33 1.1389 -0.00000
34 1.2171 -0.00000
35 1.3031 -0.00000
36 1.4253 -0.00000
37 1.5022 -0.00000
38 1.6869 -0.00000
39 1.8840 -0.00000
40 2.2220 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2528 2.00000
2 -24.4763 2.00000
3 -24.3239 2.00000
4 -24.2499 2.00000
5 -16.7159 2.00000
6 -16.1048 2.00000
7 -16.0032 2.00000
8 -15.9104 2.00000
9 -12.6257 2.00000
10 -11.4333 2.00000
11 -11.2719 2.00000
12 -11.2213 2.00000
13 -10.3357 2.00000
14 -10.2662 2.00000
15 -10.1350 2.00000
16 -10.1086 2.00000
17 -10.0203 2.00000
18 -9.8088 2.00000
19 -9.7142 2.00000
20 -9.6306 2.00000
21 -7.6062 2.00000
22 -7.1848 2.00000
23 -6.8805 2.00000
24 -6.6274 2.00000
25 -6.3866 2.00000
26 -6.2006 2.00000
27 -6.0584 2.00000
28 -5.7152 2.00000
29 -2.8139 1.03735
30 0.2078 -0.00000
31 0.2639 -0.00000
32 0.5871 -0.00000
33 0.7732 -0.00000
34 1.0967 -0.00000
35 1.2933 -0.00000
36 1.4935 -0.00000
37 1.6830 -0.00000
38 1.8494 -0.00000
39 1.9267 -0.00000
40 2.0333 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2528 2.00000
2 -24.4763 2.00000
3 -24.3238 2.00000
4 -24.2500 2.00000
5 -16.7163 2.00000
6 -16.1046 2.00000
7 -16.0040 2.00000
8 -15.9092 2.00000
9 -12.6259 2.00000
10 -11.4338 2.00000
11 -11.2723 2.00000
12 -11.2231 2.00000
13 -10.3355 2.00000
14 -10.2657 2.00000
15 -10.1308 2.00000
16 -10.1093 2.00000
17 -10.0225 2.00000
18 -9.8101 2.00000
19 -9.7115 2.00000
20 -9.6308 2.00000
21 -7.6046 2.00000
22 -7.1864 2.00000
23 -6.8823 2.00000
24 -6.6277 2.00000
25 -6.3854 2.00000
26 -6.1998 2.00000
27 -6.0596 2.00000
28 -5.7121 2.00000
29 -2.8125 1.02471
30 0.1221 -0.00000
31 0.2714 -0.00000
32 0.5666 -0.00000
33 0.7686 -0.00000
34 1.0899 -0.00000
35 1.3810 -0.00000
36 1.5245 -0.00000
37 1.7415 -0.00000
38 1.8031 -0.00000
39 1.9198 -0.00000
40 2.1159 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2528 2.00000
2 -24.4763 2.00000
3 -24.3237 2.00000
4 -24.2500 2.00000
5 -16.7159 2.00000
6 -16.1041 2.00000
7 -16.0041 2.00000
8 -15.9103 2.00000
9 -12.6250 2.00000
10 -11.4326 2.00000
11 -11.2723 2.00000
12 -11.2228 2.00000
13 -10.3383 2.00000
14 -10.2669 2.00000
15 -10.1289 2.00000
16 -10.1089 2.00000
17 -10.0209 2.00000
18 -9.8094 2.00000
19 -9.7143 2.00000
20 -9.6308 2.00000
21 -7.6085 2.00000
22 -7.1831 2.00000
23 -6.8813 2.00000
24 -6.6274 2.00000
25 -6.3861 2.00000
26 -6.2007 2.00000
27 -6.0593 2.00000
28 -5.7145 2.00000
29 -2.8070 0.97820
30 0.2519 -0.00000
31 0.2845 -0.00000
32 0.4615 -0.00000
33 0.6942 -0.00000
34 1.0554 -0.00000
35 1.4179 -0.00000
36 1.5681 -0.00000
37 1.8180 -0.00000
38 1.8710 -0.00000
39 1.9991 -0.00000
40 2.1856 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2524 2.00000
2 -24.4760 2.00000
3 -24.3235 2.00000
4 -24.2495 2.00000
5 -16.7156 2.00000
6 -16.1041 2.00000
7 -16.0038 2.00000
8 -15.9102 2.00000
9 -12.6247 2.00000
10 -11.4327 2.00000
11 -11.2720 2.00000
12 -11.2223 2.00000
13 -10.3358 2.00000
14 -10.2666 2.00000
15 -10.1308 2.00000
16 -10.1087 2.00000
17 -10.0203 2.00000
18 -9.8093 2.00000
19 -9.7136 2.00000
20 -9.6304 2.00000
21 -7.6059 2.00000
22 -7.1836 2.00000
23 -6.8802 2.00000
24 -6.6266 2.00000
25 -6.3856 2.00000
26 -6.1987 2.00000
27 -6.0584 2.00000
28 -5.7135 2.00000
29 -2.8134 1.03299
30 0.4015 -0.00000
31 0.4247 -0.00000
32 0.4868 -0.00000
33 0.7111 -0.00000
34 0.8765 -0.00000
35 0.9427 -0.00000
36 1.2502 -0.00000
37 1.3630 -0.00000
38 2.0657 -0.00000
39 2.2705 -0.00000
40 2.3112 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.611 27.369 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.369 38.199 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.348 0.001 0.001 8.111 0.002
0.001 0.001 0.000 0.001 4.347 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.008 0.001 8.111 0.002 0.001 15.141 0.003
0.001 0.002 0.001 0.002 8.109 0.002 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.928 -6.876 0.029 0.121 -0.105 -0.018 -0.051 0.039
-6.876 3.840 0.029 -0.053 0.059 0.000 0.025 -0.021
0.029 0.029 5.868 -0.009 0.240 -1.927 -0.008 -0.105
0.121 -0.053 -0.009 5.870 0.367 -0.008 -1.925 -0.155
-0.105 0.059 0.240 0.367 5.948 -0.105 -0.155 -1.938
-0.018 0.000 -1.927 -0.008 -0.105 0.657 0.005 0.042
-0.051 0.025 -0.008 -1.925 -0.155 0.005 0.656 0.061
0.039 -0.021 -0.105 -0.155 -1.938 0.042 0.061 0.659
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 784.50064 395.80565 610.07130 -220.74251 99.02507 -9.34366
Hartree 1476.06150 1197.24093 1343.94795 -154.95721 62.87427 -21.00555
E(xc) -233.55305 -233.72353 -233.62509 -0.07583 0.23421 0.12745
Local -2878.30545 -2221.83283 -2574.67149 368.71020 -155.14715 33.87321
n-local -116.03341 -119.61983 -117.91918 -1.80718 0.74439 0.43407
augment 21.83187 22.77323 22.17853 0.54939 -0.51986 -0.26180
Kinetic 929.53783 943.36422 934.36253 8.60754 -7.10632 -3.69005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7125466 -3.7446294 -3.4079058 0.2844164 0.1046061 0.1336606
in kB -5.9481580 -5.9995603 -5.4600694 0.4556856 0.1675976 0.2141480
external PRESSURE = -5.8025959 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.705E+01 0.199E+02 0.418E+01 -.743E+01 -.176E+02 -.283E+01 0.422E+00 -.256E+01 -.152E+01 0.667E-03 0.530E-02 0.795E-02
-.144E+03 -.192E+03 -.277E+02 0.166E+03 0.203E+03 0.511E+02 -.225E+02 -.109E+02 -.234E+02 -.104E-01 0.476E-02 0.716E-02
-.168E+02 0.167E+03 -.191E+03 0.128E+02 -.200E+03 0.199E+03 0.394E+01 0.329E+02 -.745E+01 -.251E-02 0.387E-02 -.658E-03
0.295E+02 0.162E+03 0.164E+03 -.515E+02 -.171E+03 -.183E+03 0.218E+02 0.929E+01 0.191E+02 0.757E-02 0.192E-01 -.123E-01
0.189E+03 0.959E+02 0.132E+03 -.195E+03 -.114E+03 -.162E+03 0.622E+01 0.178E+02 0.295E+02 -.827E-02 0.696E-02 0.101E-01
0.131E+02 -.156E+03 0.159E+03 -.148E+02 0.160E+03 -.165E+03 0.176E+01 -.384E+01 0.552E+01 0.825E-02 -.105E-01 0.282E-02
-.758E+02 -.937E+02 -.186E+03 0.784E+02 0.984E+02 0.191E+03 -.246E+01 -.455E+01 -.469E+01 -.862E-03 -.919E-02 0.179E-02
-.184E+03 0.114E+03 0.405E+02 0.191E+03 -.117E+03 -.403E+02 -.691E+01 0.294E+01 -.100E+00 0.275E-02 0.834E-02 0.831E-02
0.192E+03 -.475E+02 -.840E+02 -.198E+03 0.496E+02 0.876E+02 0.532E+01 -.197E+01 -.396E+01 0.389E-02 -.611E-02 0.140E-01
-.195E+02 -.748E+02 0.114E+02 0.213E+02 0.801E+02 -.108E+02 -.179E+01 -.535E+01 -.581E+00 0.108E-02 -.731E-03 -.345E-03
0.636E+02 -.308E+02 0.339E+02 -.692E+02 0.309E+02 -.346E+02 0.559E+01 -.103E+00 0.715E+00 -.191E-03 -.103E-02 -.546E-03
-.269E+02 -.514E+00 0.731E+02 0.292E+02 -.165E+01 -.777E+02 -.232E+01 0.218E+01 0.460E+01 0.234E-03 -.195E-03 0.387E-03
0.292E+02 -.625E+02 -.377E+02 -.326E+02 0.668E+02 0.383E+02 0.345E+01 -.435E+01 -.551E+00 -.341E-03 -.223E-02 0.429E-04
-.703E+02 -.346E+02 -.140E+02 0.752E+02 0.366E+02 0.126E+02 -.499E+01 -.204E+01 0.151E+01 -.586E-03 -.199E-02 0.426E-04
-.143E+02 0.196E+02 -.730E+02 0.147E+02 -.221E+02 0.779E+02 -.479E+00 0.253E+01 -.501E+01 -.663E-03 -.825E-03 -.197E-02
-.637E+02 -.207E+02 0.392E+02 0.672E+02 0.242E+02 -.418E+02 -.352E+01 -.349E+01 0.263E+01 0.511E-04 0.134E-02 0.133E-02
-.232E+02 0.687E+02 0.351E+02 0.233E+02 -.738E+02 -.378E+02 -.740E-01 0.508E+01 0.265E+01 -.796E-04 0.341E-03 0.277E-03
-.480E+02 0.316E+02 -.514E+02 0.497E+02 -.324E+02 0.567E+02 -.173E+01 0.712E+00 -.535E+01 -.302E-03 0.195E-02 0.130E-02
0.170E+02 -.533E+02 -.529E+02 -.152E+02 0.572E+02 0.565E+02 -.174E+01 -.391E+01 -.360E+01 0.324E-04 -.213E-02 0.175E-02
0.499E+02 0.443E+02 -.434E+02 -.523E+02 -.487E+02 0.465E+02 0.238E+01 0.427E+01 -.299E+01 0.119E-02 0.662E-03 0.155E-02
0.637E+02 -.315E+02 0.282E+02 -.674E+02 0.337E+02 -.312E+02 0.388E+01 -.226E+01 0.321E+01 -.593E-03 -.445E-03 0.157E-02
0.253E+02 0.425E+02 0.299E+02 -.253E+02 -.425E+02 -.299E+02 0.707E-01 -.132E-01 0.175E-01 -.159E-02 -.424E-04 -.660E-03
-----------------------------------------------------------------------------------------------
-.639E+01 -.324E+02 -.103E+02 0.533E-13 -.213E-13 -.711E-13 0.639E+01 0.324E+02 0.103E+02 -.703E-03 0.172E-01 0.439E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16577 6.41260 4.86856 0.044831 -0.232133 -0.157978
5.76683 7.88920 4.48124 0.008304 0.068827 0.046083
5.58986 6.13186 6.42016 -0.052471 -0.106987 -0.050068
5.78921 5.20146 3.90888 -0.149445 0.156038 0.029535
3.56548 6.29703 4.57492 -0.016307 -0.015457 -0.003961
5.38841 8.62444 3.31491 0.051529 0.112405 -0.076168
6.06120 7.09316 7.35671 0.143595 0.147188 0.241648
7.13971 4.72753 3.96633 0.127321 0.012456 0.041152
2.52948 6.81256 5.40928 -0.152234 0.189873 -0.280348
5.74071 9.66050 3.43246 0.004549 -0.060732 0.010604
4.29530 8.63723 3.18396 -0.025712 -0.018936 -0.004254
5.84886 8.18908 2.41269 -0.002319 0.012465 -0.006097
5.36823 7.94548 7.45764 -0.001019 -0.037128 -0.003511
7.04660 7.48803 7.05610 -0.037419 -0.022504 0.033188
6.15444 6.59488 8.33580 -0.008346 0.031092 -0.099077
7.82343 5.42131 3.45018 -0.069246 -0.000338 -0.002454
7.15515 3.75469 3.45752 0.015506 -0.028240 -0.030679
7.47098 4.59670 5.00769 -0.026699 -0.002359 0.016555
2.89109 7.57972 6.11157 0.021502 0.045169 0.030837
2.07603 5.99653 5.98273 -0.063145 -0.128681 0.098247
1.75303 7.26873 4.76191 0.184375 -0.106105 0.155131
4.76391 3.97494 3.16460 0.002849 -0.015914 0.011616
-----------------------------------------------------------------------------------
total drift: 0.001816 0.013548 -0.001224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0417615431 eV
energy without entropy= -115.9853988055 energy(sigma->0) = -116.02297396
d Force =-0.5850789E-03[-0.394E-02, 0.277E-02] d Energy =-0.7992915E-03 0.214E-03
d Force =-0.4040937E+01[-0.379E+01,-0.429E+01] d Ewald =-0.4041042E+01 0.104E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3780910E-02 (-0.3625636E+00)
number of electron 57.0000098 magnetization
augmentation part 3.0746343 magnetization
free energy = -0.116037978109E+03 energy without entropy= -0.115981618631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.5515585E-02 (-0.6885801E-02)
number of electron 57.0000098 magnetization
augmentation part 3.0749581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
1.0865
free energy = -0.116043493694E+03 energy without entropy= -0.115987133726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3680110E-03 (-0.1737506E-03)
number of electron 57.0000098 magnetization
augmentation part 3.0746621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
0.9662 2.3707
free energy = -0.116043125683E+03 energy without entropy= -0.115986765858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4836290E-04 (-0.1070994E-03)
number of electron 57.0000098 magnetization
augmentation part 3.0742070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4256
2.3738 0.9515 0.9515
free energy = -0.116043077320E+03 energy without entropy= -0.115986717484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4125415E-05 (-0.1913192E-04)
number of electron 57.0000098 magnetization
augmentation part 3.0743951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.4572 1.1333 1.1333 0.8380
free energy = -0.116043081446E+03 energy without entropy= -0.115986721462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2594752E-06 (-0.4621850E-05)
number of electron 57.0000098 magnetization
augmentation part 3.0743951 magnetization
free energy = -0.116043081186E+03 energy without entropy= -0.115986721150E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6145 2 -79.7886 3 -79.8181 4 -80.2606 5 -79.7197
6 -58.8542 7 -58.9123 8 -58.9396 9 -58.9599 10 -41.0984
11 -41.1272 12 -41.1291 13 -41.1587 14 -41.1000 15 -41.1257
16 -41.2222 17 -41.1530 18 -41.2125 19 -41.3079 20 -41.1545
21 -41.1431 22 -39.1451
E-fermi : -2.7990 XC(G=0): -2.5469 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2397 2.00000
2 -24.4700 2.00000
3 -24.2980 2.00000
4 -24.2276 2.00000
5 -16.7182 2.00000
6 -16.1043 2.00000
7 -16.0035 2.00000
8 -15.9111 2.00000
9 -12.6189 2.00000
10 -11.4253 2.00000
11 -11.2619 2.00000
12 -11.2113 2.00000
13 -10.3375 2.00000
14 -10.2626 2.00000
15 -10.1280 2.00000
16 -10.1030 2.00000
17 -10.0217 2.00000
18 -9.7963 2.00000
19 -9.7080 2.00000
20 -9.6263 2.00000
21 -7.6225 2.00000
22 -7.1851 2.00000
23 -6.8892 2.00000
24 -6.6292 2.00000
25 -6.3908 2.00000
26 -6.1920 2.00000
27 -6.0518 2.00000
28 -5.7078 2.00000
29 -2.7940 0.95806
30 -0.2373 -0.00000
31 0.7057 -0.00000
32 0.8562 -0.00000
33 0.9884 -0.00000
34 1.0405 -0.00000
35 1.1951 -0.00000
36 1.2275 -0.00000
37 1.8464 -0.00000
38 1.9008 -0.00000
39 2.0885 -0.00000
40 2.1667 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2401 2.00000
2 -24.4704 2.00000
3 -24.2985 2.00000
4 -24.2280 2.00000
5 -16.7179 2.00000
6 -16.1043 2.00000
7 -16.0038 2.00000
8 -15.9125 2.00000
9 -12.6184 2.00000
10 -11.4252 2.00000
11 -11.2623 2.00000
12 -11.2113 2.00000
13 -10.3388 2.00000
14 -10.2644 2.00000
15 -10.1290 2.00000
16 -10.1030 2.00000
17 -10.0203 2.00000
18 -9.7965 2.00000
19 -9.7110 2.00000
20 -9.6267 2.00000
21 -7.6248 2.00000
22 -7.1840 2.00000
23 -6.8887 2.00000
24 -6.6297 2.00000
25 -6.3927 2.00000
26 -6.1924 2.00000
27 -6.0524 2.00000
28 -5.7110 2.00000
29 -2.7962 0.97623
30 0.0220 -0.00000
31 0.1954 -0.00000
32 0.7716 -0.00000
33 1.0890 -0.00000
34 1.2943 -0.00000
35 1.3831 -0.00000
36 1.4088 -0.00000
37 1.6096 -0.00000
38 1.6579 -0.00000
39 1.7807 -0.00000
40 2.1440 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2401 2.00000
2 -24.4704 2.00000
3 -24.2984 2.00000
4 -24.2280 2.00000
5 -16.7182 2.00000
6 -16.1048 2.00000
7 -16.0037 2.00000
8 -15.9113 2.00000
9 -12.6193 2.00000
10 -11.4261 2.00000
11 -11.2624 2.00000
12 -11.2116 2.00000
13 -10.3359 2.00000
14 -10.2633 2.00000
15 -10.1310 2.00000
16 -10.1036 2.00000
17 -10.0219 2.00000
18 -9.7971 2.00000
19 -9.7083 2.00000
20 -9.6267 2.00000
21 -7.6212 2.00000
22 -7.1868 2.00000
23 -6.8893 2.00000
24 -6.6303 2.00000
25 -6.3920 2.00000
26 -6.1919 2.00000
27 -6.0528 2.00000
28 -5.7088 2.00000
29 -2.8021 1.02596
30 -0.0794 -0.00000
31 0.3122 -0.00000
32 0.8860 -0.00000
33 0.9358 -0.00000
34 1.1821 -0.00000
35 1.2398 -0.00000
36 1.4768 -0.00000
37 1.5650 -0.00000
38 1.6882 -0.00000
39 1.8790 -0.00000
40 2.2599 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2400 2.00000
2 -24.4704 2.00000
3 -24.2985 2.00000
4 -24.2280 2.00000
5 -16.7182 2.00000
6 -16.1040 2.00000
7 -16.0046 2.00000
8 -15.9113 2.00000
9 -12.6186 2.00000
10 -11.4257 2.00000
11 -11.2627 2.00000
12 -11.2133 2.00000
13 -10.3384 2.00000
14 -10.2639 2.00000
15 -10.1246 2.00000
16 -10.1039 2.00000
17 -10.0222 2.00000
18 -9.7979 2.00000
19 -9.7085 2.00000
20 -9.6271 2.00000
21 -7.6232 2.00000
22 -7.1856 2.00000
23 -6.8902 2.00000
24 -6.6299 2.00000
25 -6.3918 2.00000
26 -6.1919 2.00000
27 -6.0538 2.00000
28 -5.7080 2.00000
29 -2.7948 0.96490
30 -0.0329 -0.00000
31 0.1722 -0.00000
32 0.8585 -0.00000
33 1.1262 -0.00000
34 1.2154 -0.00000
35 1.2931 -0.00000
36 1.4225 -0.00000
37 1.4982 -0.00000
38 1.6707 -0.00000
39 1.8881 -0.00000
40 2.2234 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2401 2.00000
2 -24.4703 2.00000
3 -24.2985 2.00000
4 -24.2279 2.00000
5 -16.7177 2.00000
6 -16.1045 2.00000
7 -16.0037 2.00000
8 -15.9125 2.00000
9 -12.6185 2.00000
10 -11.4255 2.00000
11 -11.2624 2.00000
12 -11.2111 2.00000
13 -10.3364 2.00000
14 -10.2645 2.00000
15 -10.1315 2.00000
16 -10.1031 2.00000
17 -10.0200 2.00000
18 -9.7968 2.00000
19 -9.7108 2.00000
20 -9.6266 2.00000
21 -7.6227 2.00000
22 -7.1851 2.00000
23 -6.8877 2.00000
24 -6.6298 2.00000
25 -6.3934 2.00000
26 -6.1911 2.00000
27 -6.0523 2.00000
28 -5.7110 2.00000
29 -2.8035 1.03816
30 0.2030 -0.00000
31 0.2603 -0.00000
32 0.5689 -0.00000
33 0.7676 -0.00000
34 1.0990 -0.00000
35 1.2894 -0.00000
36 1.4924 -0.00000
37 1.6840 -0.00000
38 1.8469 -0.00000
39 1.9169 -0.00000
40 2.0312 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2400 2.00000
2 -24.4703 2.00000
3 -24.2984 2.00000
4 -24.2280 2.00000
5 -16.7181 2.00000
6 -16.1043 2.00000
7 -16.0045 2.00000
8 -15.9113 2.00000
9 -12.6187 2.00000
10 -11.4261 2.00000
11 -11.2627 2.00000
12 -11.2129 2.00000
13 -10.3362 2.00000
14 -10.2641 2.00000
15 -10.1270 2.00000
16 -10.1041 2.00000
17 -10.0220 2.00000
18 -9.7982 2.00000
19 -9.7082 2.00000
20 -9.6267 2.00000
21 -7.6211 2.00000
22 -7.1865 2.00000
23 -6.8895 2.00000
24 -6.6301 2.00000
25 -6.3923 2.00000
26 -6.1904 2.00000
27 -6.0535 2.00000
28 -5.7080 2.00000
29 -2.8020 1.02534
30 0.1248 -0.00000
31 0.2656 -0.00000
32 0.5482 -0.00000
33 0.7620 -0.00000
34 1.0868 -0.00000
35 1.3712 -0.00000
36 1.5229 -0.00000
37 1.7329 -0.00000
38 1.7984 -0.00000
39 1.9134 -0.00000
40 2.1191 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2401 2.00000
2 -24.4704 2.00000
3 -24.2984 2.00000
4 -24.2280 2.00000
5 -16.7177 2.00000
6 -16.1037 2.00000
7 -16.0046 2.00000
8 -15.9124 2.00000
9 -12.6177 2.00000
10 -11.4249 2.00000
11 -11.2627 2.00000
12 -11.2127 2.00000
13 -10.3390 2.00000
14 -10.2653 2.00000
15 -10.1251 2.00000
16 -10.1035 2.00000
17 -10.0205 2.00000
18 -9.7975 2.00000
19 -9.7109 2.00000
20 -9.6268 2.00000
21 -7.6250 2.00000
22 -7.1835 2.00000
23 -6.8886 2.00000
24 -6.6298 2.00000
25 -6.3929 2.00000
26 -6.1912 2.00000
27 -6.0531 2.00000
28 -5.7103 2.00000
29 -2.7963 0.97751
30 0.2426 -0.00000
31 0.2840 -0.00000
32 0.4561 -0.00000
33 0.6911 -0.00000
34 1.0428 -0.00000
35 1.4137 -0.00000
36 1.5672 -0.00000
37 1.8060 -0.00000
38 1.8519 -0.00000
39 1.9921 -0.00000
40 2.1761 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2397 2.00000
2 -24.4701 2.00000
3 -24.2981 2.00000
4 -24.2276 2.00000
5 -16.7174 2.00000
6 -16.1038 2.00000
7 -16.0043 2.00000
8 -15.9123 2.00000
9 -12.6175 2.00000
10 -11.4250 2.00000
11 -11.2624 2.00000
12 -11.2122 2.00000
13 -10.3365 2.00000
14 -10.2649 2.00000
15 -10.1270 2.00000
16 -10.1033 2.00000
17 -10.0199 2.00000
18 -9.7975 2.00000
19 -9.7102 2.00000
20 -9.6263 2.00000
21 -7.6223 2.00000
22 -7.1839 2.00000
23 -6.8874 2.00000
24 -6.6291 2.00000
25 -6.3925 2.00000
26 -6.1892 2.00000
27 -6.0523 2.00000
28 -5.7093 2.00000
29 -2.8030 1.03382
30 0.4006 -0.00000
31 0.4240 -0.00000
32 0.4807 -0.00000
33 0.6991 -0.00000
34 0.8692 -0.00000
35 0.9291 -0.00000
36 1.2419 -0.00000
37 1.3608 -0.00000
38 2.0592 -0.00000
39 2.2610 -0.00000
40 2.3025 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.005 -0.003 0.001 -0.010 -0.005 0.002
27.367 38.198 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.347 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.908 -6.864 -0.017 0.094 -0.089 0.001 -0.041 0.032
-6.864 3.834 0.057 -0.037 0.050 -0.011 0.019 -0.017
-0.017 0.057 5.876 0.023 0.227 -1.930 -0.020 -0.100
0.094 -0.037 0.023 5.872 0.358 -0.020 -1.926 -0.152
-0.089 0.050 0.227 0.358 5.917 -0.100 -0.151 -1.927
0.001 -0.011 -1.930 -0.020 -0.100 0.658 0.009 0.040
-0.041 0.019 -0.020 -1.926 -0.151 0.009 0.656 0.060
0.032 -0.017 -0.100 -0.152 -1.927 0.040 0.060 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.59592 403.34374 602.12658 -221.30185 102.81413 -7.68593
Hartree 1474.59050 1202.36910 1338.29601 -154.87946 65.26765 -19.54155
E(xc) -233.53142 -233.69998 -233.61401 -0.07449 0.23403 0.12988
Local -2874.86786 -2234.21514 -2561.42652 369.05348 -161.21287 30.74827
n-local -116.03341 -119.51505 -117.92773 -1.86063 0.83645 0.42370
augment 21.82042 22.74587 22.20202 0.55744 -0.53344 -0.26207
Kinetic 929.44891 942.92307 934.64055 8.66745 -7.28378 -3.71133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7294072 -3.8008570 -3.4555692 0.1619366 0.1221748 0.1009734
in kB -5.9751716 -6.0896469 -5.5364347 0.2594512 0.1957457 0.1617773
external PRESSURE = -5.8670844 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.662E+01 0.195E+02 0.360E+01 -.700E+01 -.172E+02 -.228E+01 0.340E+00 -.238E+01 -.143E+01 -.147E-02 -.355E-02 -.163E-02
-.145E+03 -.190E+03 -.262E+02 0.168E+03 0.201E+03 0.493E+02 -.228E+02 -.107E+02 -.231E+02 0.575E-02 -.492E-02 -.280E-02
-.168E+02 0.166E+03 -.192E+03 0.128E+02 -.199E+03 0.200E+03 0.397E+01 0.329E+02 -.775E+01 0.105E-02 -.333E-02 0.570E-02
0.294E+02 0.164E+03 0.162E+03 -.513E+02 -.173E+03 -.181E+03 0.219E+02 0.957E+01 0.187E+02 -.602E-02 -.118E-01 0.112E-01
0.188E+03 0.965E+02 0.131E+03 -.194E+03 -.114E+03 -.160E+03 0.607E+01 0.180E+02 0.293E+02 0.433E-02 -.495E-02 -.316E-02
0.139E+02 -.157E+03 0.158E+03 -.157E+02 0.161E+03 -.164E+03 0.180E+01 -.390E+01 0.550E+01 -.567E-02 0.544E-02 -.174E-02
-.754E+02 -.943E+02 -.185E+03 0.780E+02 0.990E+02 0.190E+03 -.246E+01 -.457E+01 -.466E+01 -.518E-03 0.323E-02 -.109E-02
-.183E+03 0.114E+03 0.415E+02 0.190E+03 -.117E+03 -.414E+02 -.695E+01 0.292E+01 -.291E-01 -.792E-03 -.493E-02 -.371E-02
0.192E+03 -.480E+02 -.831E+02 -.198E+03 0.501E+02 0.868E+02 0.539E+01 -.203E+01 -.384E+01 -.183E-02 0.269E-02 -.699E-02
-.195E+02 -.749E+02 0.110E+02 0.213E+02 0.802E+02 -.104E+02 -.180E+01 -.537E+01 -.626E+00 -.838E-03 0.304E-04 0.131E-03
0.637E+02 -.309E+02 0.333E+02 -.694E+02 0.310E+02 -.340E+02 0.560E+01 -.954E-01 0.663E+00 0.291E-03 0.351E-03 0.294E-03
-.263E+02 -.761E+00 0.734E+02 0.286E+02 -.139E+01 -.781E+02 -.229E+01 0.215E+01 0.464E+01 -.310E-03 -.600E-04 -.277E-03
0.293E+02 -.626E+02 -.373E+02 -.327E+02 0.669E+02 0.379E+02 0.346E+01 -.435E+01 -.508E+00 0.210E-03 0.628E-03 0.976E-04
-.702E+02 -.347E+02 -.139E+02 0.752E+02 0.367E+02 0.124E+02 -.499E+01 -.204E+01 0.153E+01 0.165E-04 0.682E-03 0.255E-03
-.142E+02 0.191E+02 -.731E+02 0.147E+02 -.216E+02 0.780E+02 -.474E+00 0.251E+01 -.504E+01 0.151E-03 0.261E-03 0.738E-03
-.634E+02 -.208E+02 0.397E+02 0.668E+02 0.243E+02 -.424E+02 -.349E+01 -.351E+01 0.267E+01 -.589E-06 -.810E-03 -.582E-03
-.229E+02 0.686E+02 0.352E+02 0.230E+02 -.737E+02 -.379E+02 -.555E-01 0.507E+01 0.265E+01 0.270E-04 0.120E-03 -.445E-04
-.483E+02 0.315E+02 -.512E+02 0.501E+02 -.322E+02 0.566E+02 -.177E+01 0.713E+00 -.535E+01 0.633E-04 -.890E-03 -.343E-03
0.171E+02 -.532E+02 -.528E+02 -.154E+02 0.571E+02 0.564E+02 -.172E+01 -.389E+01 -.360E+01 -.202E-04 0.783E-03 -.731E-03
0.500E+02 0.440E+02 -.432E+02 -.524E+02 -.483E+02 0.463E+02 0.238E+01 0.423E+01 -.298E+01 -.457E-03 -.316E-03 -.575E-03
0.637E+02 -.316E+02 0.288E+02 -.674E+02 0.339E+02 -.320E+02 0.388E+01 -.228E+01 0.330E+01 0.602E-03 -.853E-04 -.379E-03
0.254E+02 0.424E+02 0.303E+02 -.255E+02 -.425E+02 -.303E+02 0.729E-01 -.118E-01 0.173E-01 0.641E-03 0.124E-03 0.257E-03
-----------------------------------------------------------------------------------------------
-.607E+01 -.329E+02 -.100E+02 -.995E-13 0.114E-12 -.782E-13 0.608E+01 0.329E+02 0.100E+02 -.480E-02 -.213E-01 -.535E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.17134 6.40659 4.87224 -0.042991 -0.130867 -0.112615
5.77529 7.88360 4.48262 -0.011656 0.026041 0.029655
5.59169 6.13123 6.42696 -0.025901 -0.058778 -0.029405
5.78726 5.19200 3.91845 -0.060407 0.078034 -0.013911
3.56967 6.29191 4.57551 0.020286 0.003613 0.019552
5.38532 8.62582 3.32274 0.038208 0.062767 -0.017098
6.06248 7.10165 7.35853 0.096516 0.108022 0.182268
7.14079 4.71959 3.96272 0.067938 0.003340 0.030037
2.52918 6.81420 5.40133 -0.050197 0.110096 -0.169267
5.73789 9.65950 3.44724 0.013978 -0.018277 -0.005945
4.29120 8.63736 3.20194 -0.030782 -0.013864 -0.002958
5.83678 8.19617 2.41437 0.016754 0.007126 -0.023870
5.36815 7.95399 7.45154 0.002257 -0.047414 0.001275
7.04669 7.49544 7.05473 -0.024411 -0.023814 0.032538
6.15467 6.60881 8.33986 -0.005291 0.031799 -0.087328
7.81689 5.41523 3.44057 -0.054607 0.005639 -0.005964
7.15255 3.74631 3.45330 0.010976 -0.008010 -0.023829
7.47930 4.58901 5.00113 -0.014784 -0.001675 0.028141
2.88914 7.58160 6.10636 0.008134 0.021678 -0.002704
2.07035 5.99923 5.97594 -0.048049 -0.077735 0.058759
1.76283 7.26880 4.74755 0.094486 -0.057606 0.103767
4.76427 3.97960 3.16023 -0.000456 -0.020116 0.008905
-----------------------------------------------------------------------------------
total drift: 0.007758 0.012946 0.002458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0430811861 eV
energy without entropy= -115.9867211504 energy(sigma->0) = -116.02429451
d Force = 0.1245981E-02[ 0.176E-03, 0.232E-02] d Energy = 0.1319643E-02-0.737E-04
d Force = 0.2311341E+01[ 0.240E+01, 0.222E+01] d Ewald = 0.2311359E+01-0.180E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2045468E-02 (-0.2880512E+00)
number of electron 57.0000112 magnetization
augmentation part 3.0753494 magnetization
free energy = -0.116041035977E+03 energy without entropy= -0.115984672782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4574026E-02 (-0.5598277E-02)
number of electron 57.0000112 magnetization
augmentation part 3.0754198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
1.0822
free energy = -0.116045610003E+03 energy without entropy= -0.115989247072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2814853E-03 (-0.1355145E-03)
number of electron 57.0000112 magnetization
augmentation part 3.0752222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
0.9716 2.3444
free energy = -0.116045328518E+03 energy without entropy= -0.115988965705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3969400E-04 (-0.8413212E-04)
number of electron 57.0000112 magnetization
augmentation part 3.0753691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.3708 0.9390 0.9390
free energy = -0.116045288824E+03 energy without entropy= -0.115988926112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.9169253E-07 (-0.1440958E-04)
number of electron 57.0000112 magnetization
augmentation part 3.0753217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.4793 1.1491 1.1491 0.8472
free energy = -0.116045288916E+03 energy without entropy= -0.115988926245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5556676E-06 (-0.4429227E-05)
number of electron 57.0000112 magnetization
augmentation part 3.0753217 magnetization
free energy = -0.116045288360E+03 energy without entropy= -0.115988925724E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6081 2 -79.7758 3 -79.8041 4 -80.2586 5 -79.7355
6 -58.8539 7 -58.9061 8 -58.9376 9 -58.9658 10 -41.0982
11 -41.1153 12 -41.1151 13 -41.1710 14 -41.1121 15 -41.1488
16 -41.2225 17 -41.1536 18 -41.2083 19 -41.3097 20 -41.1365
21 -41.1628 22 -39.1474
E-fermi : -2.8129 XC(G=0): -2.5527 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2375 2.00000
2 -24.4623 2.00000
3 -24.2993 2.00000
4 -24.2258 2.00000
5 -16.7201 2.00000
6 -16.1073 2.00000
7 -16.0009 2.00000
8 -15.9173 2.00000
9 -12.6163 2.00000
10 -11.4217 2.00000
11 -11.2631 2.00000
12 -11.2062 2.00000
13 -10.3347 2.00000
14 -10.2626 2.00000
15 -10.1234 2.00000
16 -10.1019 2.00000
17 -10.0262 2.00000
18 -9.7945 2.00000
19 -9.7165 2.00000
20 -9.6298 2.00000
21 -7.6153 2.00000
22 -7.1822 2.00000
23 -6.8881 2.00000
24 -6.6266 2.00000
25 -6.3887 2.00000
26 -6.1944 2.00000
27 -6.0511 2.00000
28 -5.7078 2.00000
29 -2.8080 0.95891
30 -0.2395 -0.00000
31 0.7038 -0.00000
32 0.8561 -0.00000
33 0.9923 -0.00000
34 1.0363 -0.00000
35 1.1945 -0.00000
36 1.2257 -0.00000
37 1.8469 -0.00000
38 1.8959 -0.00000
39 2.0775 -0.00000
40 2.1669 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2380 2.00000
2 -24.4627 2.00000
3 -24.2997 2.00000
4 -24.2263 2.00000
5 -16.7197 2.00000
6 -16.1073 2.00000
7 -16.0011 2.00000
8 -15.9187 2.00000
9 -12.6159 2.00000
10 -11.4216 2.00000
11 -11.2634 2.00000
12 -11.2063 2.00000
13 -10.3361 2.00000
14 -10.2644 2.00000
15 -10.1244 2.00000
16 -10.1021 2.00000
17 -10.0247 2.00000
18 -9.7947 2.00000
19 -9.7196 2.00000
20 -9.6302 2.00000
21 -7.6177 2.00000
22 -7.1810 2.00000
23 -6.8876 2.00000
24 -6.6271 2.00000
25 -6.3905 2.00000
26 -6.1948 2.00000
27 -6.0517 2.00000
28 -5.7109 2.00000
29 -2.8102 0.97693
30 0.0190 -0.00000
31 0.1965 -0.00000
32 0.7734 -0.00000
33 1.0843 -0.00000
34 1.2955 -0.00000
35 1.3780 -0.00000
36 1.4102 -0.00000
37 1.6055 -0.00000
38 1.6465 -0.00000
39 1.7771 -0.00000
40 2.1411 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2380 2.00000
2 -24.4627 2.00000
3 -24.2997 2.00000
4 -24.2263 2.00000
5 -16.7201 2.00000
6 -16.1078 2.00000
7 -16.0011 2.00000
8 -15.9176 2.00000
9 -12.6167 2.00000
10 -11.4225 2.00000
11 -11.2636 2.00000
12 -11.2066 2.00000
13 -10.3331 2.00000
14 -10.2633 2.00000
15 -10.1264 2.00000
16 -10.1025 2.00000
17 -10.0263 2.00000
18 -9.7954 2.00000
19 -9.7170 2.00000
20 -9.6301 2.00000
21 -7.6141 2.00000
22 -7.1838 2.00000
23 -6.8883 2.00000
24 -6.6277 2.00000
25 -6.3898 2.00000
26 -6.1943 2.00000
27 -6.0520 2.00000
28 -5.7088 2.00000
29 -2.8159 1.02538
30 -0.0807 -0.00000
31 0.3096 -0.00000
32 0.8833 -0.00000
33 0.9345 -0.00000
34 1.1858 -0.00000
35 1.2349 -0.00000
36 1.4763 -0.00000
37 1.5649 -0.00000
38 1.6857 -0.00000
39 1.8796 -0.00000
40 2.2580 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2379 2.00000
2 -24.4627 2.00000
3 -24.2998 2.00000
4 -24.2263 2.00000
5 -16.7201 2.00000
6 -16.1070 2.00000
7 -16.0019 2.00000
8 -15.9176 2.00000
9 -12.6160 2.00000
10 -11.4220 2.00000
11 -11.2638 2.00000
12 -11.2085 2.00000
13 -10.3355 2.00000
14 -10.2639 2.00000
15 -10.1202 2.00000
16 -10.1027 2.00000
17 -10.0267 2.00000
18 -9.7961 2.00000
19 -9.7170 2.00000
20 -9.6307 2.00000
21 -7.6160 2.00000
22 -7.1827 2.00000
23 -6.8892 2.00000
24 -6.6272 2.00000
25 -6.3896 2.00000
26 -6.1943 2.00000
27 -6.0531 2.00000
28 -5.7080 2.00000
29 -2.8088 0.96559
30 -0.0336 -0.00000
31 0.1662 -0.00000
32 0.8579 -0.00000
33 1.1340 -0.00000
34 1.2137 -0.00000
35 1.2957 -0.00000
36 1.4184 -0.00000
37 1.4941 -0.00000
38 1.6693 -0.00000
39 1.8809 -0.00000
40 2.2162 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2379 2.00000
2 -24.4627 2.00000
3 -24.2998 2.00000
4 -24.2262 2.00000
5 -16.7196 2.00000
6 -16.1075 2.00000
7 -16.0011 2.00000
8 -15.9188 2.00000
9 -12.6159 2.00000
10 -11.4219 2.00000
11 -11.2635 2.00000
12 -11.2061 2.00000
13 -10.3338 2.00000
14 -10.2644 2.00000
15 -10.1268 2.00000
16 -10.1021 2.00000
17 -10.0243 2.00000
18 -9.7950 2.00000
19 -9.7196 2.00000
20 -9.6299 2.00000
21 -7.6156 2.00000
22 -7.1821 2.00000
23 -6.8867 2.00000
24 -6.6272 2.00000
25 -6.3913 2.00000
26 -6.1936 2.00000
27 -6.0516 2.00000
28 -5.7109 2.00000
29 -2.8173 1.03738
30 0.2028 -0.00000
31 0.2609 -0.00000
32 0.5637 -0.00000
33 0.7666 -0.00000
34 1.0980 -0.00000
35 1.2877 -0.00000
36 1.4881 -0.00000
37 1.6778 -0.00000
38 1.8424 -0.00000
39 1.9126 -0.00000
40 2.0263 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2379 2.00000
2 -24.4626 2.00000
3 -24.2997 2.00000
4 -24.2263 2.00000
5 -16.7200 2.00000
6 -16.1072 2.00000
7 -16.0018 2.00000
8 -15.9175 2.00000
9 -12.6161 2.00000
10 -11.4224 2.00000
11 -11.2637 2.00000
12 -11.2081 2.00000
13 -10.3334 2.00000
14 -10.2641 2.00000
15 -10.1227 2.00000
16 -10.1029 2.00000
17 -10.0264 2.00000
18 -9.7965 2.00000
19 -9.7169 2.00000
20 -9.6301 2.00000
21 -7.6139 2.00000
22 -7.1836 2.00000
23 -6.8886 2.00000
24 -6.6274 2.00000
25 -6.3900 2.00000
26 -6.1928 2.00000
27 -6.0528 2.00000
28 -5.7080 2.00000
29 -2.8158 1.02475
30 0.1237 -0.00000
31 0.2610 -0.00000
32 0.5499 -0.00000
33 0.7572 -0.00000
34 1.0856 -0.00000
35 1.3768 -0.00000
36 1.5215 -0.00000
37 1.7283 -0.00000
38 1.7944 -0.00000
39 1.9099 -0.00000
40 2.1130 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2379 2.00000
2 -24.4627 2.00000
3 -24.2997 2.00000
4 -24.2263 2.00000
5 -16.7195 2.00000
6 -16.1068 2.00000
7 -16.0019 2.00000
8 -15.9187 2.00000
9 -12.6152 2.00000
10 -11.4213 2.00000
11 -11.2637 2.00000
12 -11.2079 2.00000
13 -10.3363 2.00000
14 -10.2653 2.00000
15 -10.1206 2.00000
16 -10.1025 2.00000
17 -10.0249 2.00000
18 -9.7957 2.00000
19 -9.7195 2.00000
20 -9.6303 2.00000
21 -7.6178 2.00000
22 -7.1805 2.00000
23 -6.8876 2.00000
24 -6.6272 2.00000
25 -6.3907 2.00000
26 -6.1937 2.00000
27 -6.0525 2.00000
28 -5.7102 2.00000
29 -2.8103 0.97810
30 0.2399 -0.00000
31 0.2849 -0.00000
32 0.4558 -0.00000
33 0.6819 -0.00000
34 1.0462 -0.00000
35 1.4124 -0.00000
36 1.5666 -0.00000
37 1.8045 -0.00000
38 1.8496 -0.00000
39 1.9861 -0.00000
40 2.1728 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2376 2.00000
2 -24.4624 2.00000
3 -24.2994 2.00000
4 -24.2259 2.00000
5 -16.7193 2.00000
6 -16.1068 2.00000
7 -16.0017 2.00000
8 -15.9185 2.00000
9 -12.6149 2.00000
10 -11.4214 2.00000
11 -11.2634 2.00000
12 -11.2073 2.00000
13 -10.3338 2.00000
14 -10.2649 2.00000
15 -10.1226 2.00000
16 -10.1022 2.00000
17 -10.0242 2.00000
18 -9.7958 2.00000
19 -9.7190 2.00000
20 -9.6296 2.00000
21 -7.6152 2.00000
22 -7.1809 2.00000
23 -6.8864 2.00000
24 -6.6264 2.00000
25 -6.3903 2.00000
26 -6.1917 2.00000
27 -6.0517 2.00000
28 -5.7092 2.00000
29 -2.8168 1.03297
30 0.3999 -0.00000
31 0.4219 -0.00000
32 0.4842 -0.00000
33 0.6950 -0.00000
34 0.8704 -0.00000
35 0.9232 -0.00000
36 1.2326 -0.00000
37 1.3528 -0.00000
38 2.0543 -0.00000
39 2.2585 -0.00000
40 2.3087 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.367 -0.005 -0.003 0.001 -0.010 -0.006 0.001
27.367 38.197 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.008 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.347 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.944 -6.885 -0.013 0.091 -0.118 -0.001 -0.039 0.044
-6.885 3.846 0.054 -0.035 0.068 -0.010 0.018 -0.024
-0.013 0.054 5.872 0.021 0.220 -1.928 -0.019 -0.097
0.091 -0.035 0.021 5.869 0.357 -0.019 -1.925 -0.152
-0.118 0.068 0.220 0.357 5.967 -0.097 -0.151 -1.946
-0.001 -0.010 -1.928 -0.019 -0.097 0.657 0.009 0.039
-0.039 0.018 -0.019 -1.925 -0.151 0.009 0.656 0.060
0.044 -0.024 -0.097 -0.152 -1.946 0.039 0.060 0.662
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 784.63671 396.47667 608.04390 -221.77284 99.45432 -9.42240
Hartree 1475.77835 1197.83478 1342.77237 -155.07546 63.13643 -20.80558
E(xc) -233.54985 -233.71891 -233.62270 -0.07497 0.22986 0.12698
Local -2878.06493 -2223.10930 -2571.55315 369.68142 -155.92077 33.74757
n-local -115.98762 -119.58669 -117.94080 -1.84861 0.82476 0.41553
augment 21.82728 22.76660 22.18571 0.55578 -0.52237 -0.26147
Kinetic 929.44689 943.30148 934.45850 8.69590 -7.13978 -3.66367
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6656401 -3.7878273 -3.4086389 0.1612322 0.0624562 0.1369626
in kB -5.8730055 -6.0687711 -5.4612440 0.2583226 0.1000659 0.2194384
external PRESSURE = -5.8010069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.686E+01 0.196E+02 0.394E+01 -.723E+01 -.173E+02 -.259E+01 0.444E+00 -.239E+01 -.142E+01 0.195E-02 0.214E-02 0.281E-02
-.144E+03 -.191E+03 -.277E+02 0.166E+03 0.202E+03 0.512E+02 -.224E+02 -.108E+02 -.234E+02 -.426E-02 0.346E-02 0.269E-02
-.170E+02 0.166E+03 -.192E+03 0.130E+02 -.199E+03 0.199E+03 0.391E+01 0.327E+02 -.758E+01 -.854E-03 -.177E-02 -.610E-02
0.289E+02 0.163E+03 0.164E+03 -.506E+02 -.172E+03 -.183E+03 0.217E+02 0.939E+01 0.192E+02 0.485E-02 0.123E-01 -.882E-02
0.189E+03 0.960E+02 0.132E+03 -.195E+03 -.114E+03 -.161E+03 0.617E+01 0.179E+02 0.293E+02 -.320E-02 0.274E-02 0.342E-02
0.131E+02 -.156E+03 0.159E+03 -.148E+02 0.160E+03 -.165E+03 0.174E+01 -.387E+01 0.550E+01 0.601E-02 -.522E-02 0.109E-02
-.755E+02 -.933E+02 -.185E+03 0.780E+02 0.980E+02 0.190E+03 -.248E+01 -.455E+01 -.473E+01 0.165E-02 -.441E-02 0.313E-02
-.183E+03 0.114E+03 0.405E+02 0.190E+03 -.117E+03 -.404E+02 -.694E+01 0.293E+01 -.108E+00 0.561E-02 0.321E-02 0.306E-02
0.192E+03 -.476E+02 -.837E+02 -.198E+03 0.497E+02 0.875E+02 0.538E+01 -.206E+01 -.384E+01 -.135E-02 -.110E-02 0.487E-02
-.196E+02 -.748E+02 0.113E+02 0.214E+02 0.802E+02 -.107E+02 -.180E+01 -.537E+01 -.591E+00 0.974E-03 0.217E-03 -.333E-03
0.636E+02 -.308E+02 0.338E+02 -.692E+02 0.309E+02 -.345E+02 0.558E+01 -.943E-01 0.703E+00 -.584E-03 -.395E-03 -.610E-03
-.268E+02 -.519E+00 0.731E+02 0.291E+02 -.164E+01 -.777E+02 -.232E+01 0.218E+01 0.460E+01 0.609E-03 -.272E-03 -.264E-03
0.293E+02 -.625E+02 -.376E+02 -.328E+02 0.669E+02 0.381E+02 0.348E+01 -.436E+01 -.530E+00 0.893E-04 -.828E-03 0.471E-03
-.703E+02 -.346E+02 -.139E+02 0.753E+02 0.366E+02 0.124E+02 -.501E+01 -.204E+01 0.154E+01 0.258E-03 -.906E-03 0.327E-03
-.142E+02 0.197E+02 -.731E+02 0.147E+02 -.223E+02 0.781E+02 -.475E+00 0.257E+01 -.505E+01 0.131E-03 -.311E-03 -.513E-03
-.637E+02 -.207E+02 0.393E+02 0.671E+02 0.242E+02 -.420E+02 -.352E+01 -.350E+01 0.265E+01 0.465E-03 0.329E-03 0.448E-03
-.231E+02 0.687E+02 0.351E+02 0.232E+02 -.737E+02 -.378E+02 -.671E-01 0.507E+01 0.265E+01 0.512E-03 -.241E-04 -.125E-03
-.480E+02 0.316E+02 -.514E+02 0.497E+02 -.323E+02 0.567E+02 -.173E+01 0.714E+00 -.536E+01 0.407E-03 0.712E-03 0.144E-03
0.170E+02 -.532E+02 -.529E+02 -.152E+02 0.571E+02 0.565E+02 -.174E+01 -.389E+01 -.361E+01 -.497E-03 -.637E-03 0.721E-03
0.497E+02 0.441E+02 -.433E+02 -.521E+02 -.484E+02 0.463E+02 0.234E+01 0.422E+01 -.297E+01 -.232E-03 0.693E-04 0.634E-03
0.640E+02 -.316E+02 0.283E+02 -.678E+02 0.338E+02 -.315E+02 0.394E+01 -.229E+01 0.326E+01 -.788E-03 -.133E-03 0.471E-03
0.252E+02 0.425E+02 0.299E+02 -.253E+02 -.425E+02 -.300E+02 0.706E-01 -.130E-01 0.175E-01 -.777E-03 -.424E-03 -.734E-03
-----------------------------------------------------------------------------------------------
-.622E+01 -.324E+02 -.102E+02 -.320E-13 -.426E-13 0.284E-13 0.622E+01 0.324E+02 0.102E+02 0.110E-01 0.873E-02 0.677E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16581 6.40991 4.86733 0.070656 -0.111182 -0.060845
5.76770 7.88890 4.48185 -0.004724 0.039582 0.034546
5.58970 6.13090 6.42056 -0.018105 -0.042517 0.001258
5.78807 5.20146 3.90984 -0.061181 0.070296 -0.013696
3.56630 6.29645 4.57529 -0.058187 -0.013320 -0.028935
5.38860 8.62554 3.31562 0.008964 0.048238 -0.062003
6.06279 7.09582 7.35965 0.055734 0.064564 0.061942
7.14086 4.72661 3.96634 0.052980 -0.000468 0.022649
2.52869 6.81440 5.40578 -0.068513 0.039648 -0.071741
5.74057 9.66010 3.43419 0.016334 -0.020870 0.011512
4.29434 8.63704 3.18612 0.003167 -0.011424 -0.004996
5.84762 8.19006 2.41254 -0.001416 0.017279 -0.002106
5.36826 7.94582 7.45691 -0.010638 -0.011664 0.007185
7.04624 7.48858 7.05642 0.003705 -0.002833 0.026727
6.15439 6.59707 8.33499 0.002245 -0.005689 -0.014580
7.82181 5.42065 3.44891 -0.050741 0.013845 -0.007978
7.15499 3.75354 3.45664 0.012289 -0.010195 -0.019740
7.47178 4.59573 5.00730 -0.023693 -0.000032 0.024029
2.89097 7.58028 6.11089 0.008328 0.029472 0.002663
2.07461 5.99570 5.98277 -0.020778 -0.032971 0.029420
1.75565 7.26788 4.76169 0.082475 -0.042273 0.054379
4.76395 3.97521 3.16420 0.001100 -0.017486 0.010313
-----------------------------------------------------------------------------------
total drift: 0.005211 0.012403 0.003013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0452883601 eV
energy without entropy= -115.9889257240 energy(sigma->0) = -116.02650081
d Force = 0.2203717E-02[ 0.136E-02, 0.304E-02] d Energy = 0.2207174E-02-0.346E-05
d Force =-0.1091081E+01[-0.102E+01,-0.116E+01] d Ewald =-0.1091060E+01-0.204E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002207 1 .order -0.002204 -0.003042 -0.001365
(g-gl).g = 0.125E-01 g.g = 0.103E-01 gl.gl = 0.119E-01
g(Force) = 0.103E-01 g(Stress)= 0.000E+00 ortho =-0.476E-03
gamma = 1.04982
trial = 0.30938
opt step = 0.56112 (harmonic = 0.56112) maximal distance =0.02566092
next E = -116.045840 (d E = -0.00276)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2387369E-02 (-0.1907679E+00)
number of electron 57.0000102 magnetization
augmentation part 3.0759264 magnetization
free energy = -0.116042901546E+03 energy without entropy= -0.115986536260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3052678E-02 (-0.3718407E-02)
number of electron 57.0000102 magnetization
augmentation part 3.0759006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
1.0972
free energy = -0.116045954225E+03 energy without entropy= -0.115989589133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1682251E-03 (-0.8982775E-04)
number of electron 57.0000102 magnetization
augmentation part 3.0757941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6612
0.9704 2.3520
free energy = -0.116045786000E+03 energy without entropy= -0.115989421000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2086181E-04 (-0.5093372E-04)
number of electron 57.0000102 magnetization
augmentation part 3.0759225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
2.3760 0.9587 0.9587
free energy = -0.116045765138E+03 energy without entropy= -0.115989400223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1683534E-05 (-0.8876478E-05)
number of electron 57.0000102 magnetization
augmentation part 3.0759225 magnetization
free energy = -0.116045766821E+03 energy without entropy= -0.115989401938E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6028 2 -79.7746 3 -79.7905 4 -80.2511 5 -79.7483
6 -58.8518 7 -58.9022 8 -58.9362 9 -58.9700 10 -41.0961
11 -41.1030 12 -41.1029 13 -41.1815 14 -41.1229 15 -41.1691
16 -41.2231 17 -41.1527 18 -41.2046 19 -41.3114 20 -41.1222
21 -41.1772 22 -39.1491
E-fermi : -2.8239 XC(G=0): -2.5542 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2355 2.00000
2 -24.4557 2.00000
3 -24.3022 2.00000
4 -24.2219 2.00000
5 -16.7210 2.00000
6 -16.1106 2.00000
7 -15.9978 2.00000
8 -15.9215 2.00000
9 -12.6140 2.00000
10 -11.4186 2.00000
11 -11.2640 2.00000
12 -11.2015 2.00000
13 -10.3313 2.00000
14 -10.2620 2.00000
15 -10.1199 2.00000
16 -10.1006 2.00000
17 -10.0294 2.00000
18 -9.7927 2.00000
19 -9.7224 2.00000
20 -9.6325 2.00000
21 -7.6085 2.00000
22 -7.1801 2.00000
23 -6.8872 2.00000
24 -6.6241 2.00000
25 -6.3867 2.00000
26 -6.1979 2.00000
27 -6.0510 2.00000
28 -5.7077 2.00000
29 -2.8191 0.95964
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31 0.7031 -0.00000
32 0.8563 -0.00000
33 0.9962 -0.00000
34 1.0346 -0.00000
35 1.1939 -0.00000
36 1.2264 -0.00000
37 1.8480 -0.00000
38 1.8924 -0.00000
39 2.0740 -0.00000
40 2.1672 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4561 2.00000
3 -24.3027 2.00000
4 -24.2224 2.00000
5 -16.7207 2.00000
6 -16.1106 2.00000
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10 -11.4186 2.00000
11 -11.2642 2.00000
12 -11.2016 2.00000
13 -10.3328 2.00000
14 -10.2637 2.00000
15 -10.1208 2.00000
16 -10.1010 2.00000
17 -10.0278 2.00000
18 -9.7929 2.00000
19 -9.7255 2.00000
20 -9.6328 2.00000
21 -7.6108 2.00000
22 -7.1790 2.00000
23 -6.8867 2.00000
24 -6.6246 2.00000
25 -6.3886 2.00000
26 -6.1984 2.00000
27 -6.0515 2.00000
28 -5.7109 2.00000
29 -2.8212 0.97755
30 0.0187 -0.00000
31 0.1980 -0.00000
32 0.7750 -0.00000
33 1.0810 -0.00000
34 1.2971 -0.00000
35 1.3761 -0.00000
36 1.4114 -0.00000
37 1.6048 -0.00000
38 1.6411 -0.00000
39 1.7763 -0.00000
40 2.1390 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4561 2.00000
3 -24.3026 2.00000
4 -24.2224 2.00000
5 -16.7211 2.00000
6 -16.1111 2.00000
7 -15.9980 2.00000
8 -15.9218 2.00000
9 -12.6144 2.00000
10 -11.4194 2.00000
11 -11.2645 2.00000
12 -11.2019 2.00000
13 -10.3298 2.00000
14 -10.2626 2.00000
15 -10.1229 2.00000
16 -10.1012 2.00000
17 -10.0295 2.00000
18 -9.7936 2.00000
19 -9.7230 2.00000
20 -9.6327 2.00000
21 -7.6073 2.00000
22 -7.1818 2.00000
23 -6.8875 2.00000
24 -6.6251 2.00000
25 -6.3878 2.00000
26 -6.1978 2.00000
27 -6.0519 2.00000
28 -5.7088 2.00000
29 -2.8268 1.02484
30 -0.0802 -0.00000
31 0.3091 -0.00000
32 0.8811 -0.00000
33 0.9339 -0.00000
34 1.1892 -0.00000
35 1.2333 -0.00000
36 1.4767 -0.00000
37 1.5671 -0.00000
38 1.6851 -0.00000
39 1.8819 -0.00000
40 2.2576 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4561 2.00000
3 -24.3027 2.00000
4 -24.2224 2.00000
5 -16.7211 2.00000
6 -16.1103 2.00000
7 -15.9988 2.00000
8 -15.9218 2.00000
9 -12.6137 2.00000
10 -11.4189 2.00000
11 -11.2646 2.00000
12 -11.2038 2.00000
13 -10.3321 2.00000
14 -10.2633 2.00000
15 -10.1170 2.00000
16 -10.1012 2.00000
17 -10.0299 2.00000
18 -9.7942 2.00000
19 -9.7229 2.00000
20 -9.6334 2.00000
21 -7.6091 2.00000
22 -7.1807 2.00000
23 -6.8884 2.00000
24 -6.6247 2.00000
25 -6.3876 2.00000
26 -6.1978 2.00000
27 -6.0530 2.00000
28 -5.7079 2.00000
29 -2.8199 0.96619
30 -0.0337 -0.00000
31 0.1645 -0.00000
32 0.8578 -0.00000
33 1.1406 -0.00000
34 1.2124 -0.00000
35 1.2983 -0.00000
36 1.4162 -0.00000
37 1.4919 -0.00000
38 1.6709 -0.00000
39 1.8782 -0.00000
40 2.2117 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4561 2.00000
3 -24.3027 2.00000
4 -24.2223 2.00000
5 -16.7206 2.00000
6 -16.1108 2.00000
7 -15.9980 2.00000
8 -15.9230 2.00000
9 -12.6135 2.00000
10 -11.4189 2.00000
11 -11.2642 2.00000
12 -11.2014 2.00000
13 -10.3305 2.00000
14 -10.2637 2.00000
15 -10.1233 2.00000
16 -10.1010 2.00000
17 -10.0274 2.00000
18 -9.7932 2.00000
19 -9.7256 2.00000
20 -9.6324 2.00000
21 -7.6088 2.00000
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23 -6.8858 2.00000
24 -6.6247 2.00000
25 -6.3893 2.00000
26 -6.1971 2.00000
27 -6.0515 2.00000
28 -5.7108 2.00000
29 -2.8282 1.03670
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31 0.2622 -0.00000
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36 1.4856 -0.00000
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38 1.8410 -0.00000
39 1.9112 -0.00000
40 2.0244 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4560 2.00000
3 -24.3027 2.00000
4 -24.2224 2.00000
5 -16.7209 2.00000
6 -16.1105 2.00000
7 -15.9987 2.00000
8 -15.9218 2.00000
9 -12.6138 2.00000
10 -11.4193 2.00000
11 -11.2646 2.00000
12 -11.2034 2.00000
13 -10.3301 2.00000
14 -10.2634 2.00000
15 -10.1195 2.00000
16 -10.1013 2.00000
17 -10.0296 2.00000
18 -9.7947 2.00000
19 -9.7229 2.00000
20 -9.6327 2.00000
21 -7.6071 2.00000
22 -7.1815 2.00000
23 -6.8879 2.00000
24 -6.6249 2.00000
25 -6.3880 2.00000
26 -6.1963 2.00000
27 -6.0527 2.00000
28 -5.7079 2.00000
29 -2.8267 1.02421
30 0.1231 -0.00000
31 0.2601 -0.00000
32 0.5515 -0.00000
33 0.7552 -0.00000
34 1.0855 -0.00000
35 1.3818 -0.00000
36 1.5208 -0.00000
37 1.7282 -0.00000
38 1.7938 -0.00000
39 1.9082 -0.00000
40 2.1090 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2359 2.00000
2 -24.4561 2.00000
3 -24.3026 2.00000
4 -24.2224 2.00000
5 -16.7205 2.00000
6 -16.1101 2.00000
7 -15.9988 2.00000
8 -15.9229 2.00000
9 -12.6128 2.00000
10 -11.4182 2.00000
11 -11.2644 2.00000
12 -11.2032 2.00000
13 -10.3329 2.00000
14 -10.2647 2.00000
15 -10.1173 2.00000
16 -10.1011 2.00000
17 -10.0280 2.00000
18 -9.7938 2.00000
19 -9.7254 2.00000
20 -9.6330 2.00000
21 -7.6110 2.00000
22 -7.1784 2.00000
23 -6.8868 2.00000
24 -6.6246 2.00000
25 -6.3888 2.00000
26 -6.1973 2.00000
27 -6.0524 2.00000
28 -5.7101 2.00000
29 -2.8213 0.97864
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31 0.2856 -0.00000
32 0.4563 -0.00000
33 0.6778 -0.00000
34 1.0492 -0.00000
35 1.4116 -0.00000
36 1.5674 -0.00000
37 1.8051 -0.00000
38 1.8501 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2356 2.00000
2 -24.4558 2.00000
3 -24.3023 2.00000
4 -24.2220 2.00000
5 -16.7202 2.00000
6 -16.1101 2.00000
7 -15.9986 2.00000
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12 -11.2026 2.00000
13 -10.3305 2.00000
14 -10.2642 2.00000
15 -10.1193 2.00000
16 -10.1008 2.00000
17 -10.0272 2.00000
18 -9.7939 2.00000
19 -9.7250 2.00000
20 -9.6322 2.00000
21 -7.6084 2.00000
22 -7.1788 2.00000
23 -6.8856 2.00000
24 -6.6239 2.00000
25 -6.3884 2.00000
26 -6.1952 2.00000
27 -6.0515 2.00000
28 -5.7091 2.00000
29 -2.8277 1.03223
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36 1.2291 -0.00000
37 1.3489 -0.00000
38 2.0517 -0.00000
39 2.2562 -0.00000
40 2.3147 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.610 27.366 -0.006 -0.003 0.000 -0.010 -0.006 0.001
27.366 38.196 -0.008 -0.005 0.000 -0.014 -0.009 0.001
-0.006 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.005 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.000 0.000 0.001 4.347 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.006 -0.009 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.972 -6.902 -0.004 0.087 -0.141 -0.005 -0.038 0.052
-6.902 3.855 0.048 -0.033 0.082 -0.008 0.018 -0.029
-0.004 0.048 5.871 0.019 0.217 -1.928 -0.018 -0.096
0.087 -0.033 0.019 5.862 0.356 -0.018 -1.923 -0.151
-0.141 0.082 0.217 0.356 6.007 -0.096 -0.151 -1.961
-0.005 -0.008 -1.928 -0.018 -0.096 0.657 0.009 0.038
-0.038 0.018 -0.018 -1.923 -0.151 0.009 0.655 0.060
0.052 -0.029 -0.096 -0.151 -1.961 0.038 0.060 0.668
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 786.24427 390.85935 612.83714 -222.14808 96.70779 -10.88538
Hartree 1476.69883 1194.12288 1346.40326 -155.21995 61.37348 -21.84722
E(xc) -233.56235 -233.73163 -233.62716 -0.07529 0.22620 0.12447
Local -2880.55815 -2214.02036 -2579.76030 370.16510 -151.56341 36.24206
n-local -115.94535 -119.65221 -117.94936 -1.84488 0.82015 0.41112
augment 21.83411 22.78500 22.17375 0.55412 -0.51324 -0.26055
Kinetic 929.44128 943.60224 934.29374 8.71683 -7.01617 -3.62394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5998373 -3.7871995 -3.3814133 0.1478511 0.0348020 0.1605667
in kB -5.7675778 -6.0677652 -5.4176237 0.2368836 0.0557590 0.2572563
external PRESSURE = -5.7509889 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.705E+01 0.197E+02 0.423E+01 -.742E+01 -.174E+02 -.285E+01 0.531E+00 -.237E+01 -.142E+01 0.459E-03 -.851E-02 0.293E-02
-.142E+03 -.193E+03 -.290E+02 0.164E+03 0.204E+03 0.527E+02 -.222E+02 -.109E+02 -.237E+02 -.121E-01 0.271E-03 -.228E-03
-.171E+02 0.166E+03 -.191E+03 0.132E+02 -.198E+03 0.199E+03 0.386E+01 0.326E+02 -.744E+01 -.224E-02 -.531E-02 -.645E-02
0.285E+02 0.162E+03 0.166E+03 -.500E+02 -.171E+03 -.186E+03 0.215E+02 0.925E+01 0.195E+02 0.425E-02 0.200E-01 -.170E-01
0.189E+03 0.957E+02 0.132E+03 -.196E+03 -.113E+03 -.162E+03 0.626E+01 0.178E+02 0.294E+02 -.262E-02 0.423E-02 0.487E-02
0.124E+02 -.156E+03 0.159E+03 -.141E+02 0.160E+03 -.165E+03 0.169E+01 -.385E+01 0.551E+01 0.382E-02 -.114E-02 -.116E-01
-.756E+02 -.925E+02 -.185E+03 0.781E+02 0.971E+02 0.190E+03 -.250E+01 -.453E+01 -.479E+01 0.162E-02 -.890E-02 0.498E-02
-.183E+03 0.114E+03 0.397E+02 0.190E+03 -.117E+03 -.395E+02 -.693E+01 0.294E+01 -.172E+00 -.153E-02 0.853E-02 0.371E-02
0.192E+03 -.473E+02 -.842E+02 -.198E+03 0.494E+02 0.881E+02 0.537E+01 -.209E+01 -.384E+01 -.548E-03 -.239E-02 0.661E-02
-.196E+02 -.748E+02 0.116E+02 0.214E+02 0.801E+02 -.110E+02 -.180E+01 -.538E+01 -.562E+00 0.931E-03 0.585E-03 -.135E-02
0.635E+02 -.306E+02 0.342E+02 -.690E+02 0.307E+02 -.350E+02 0.556E+01 -.935E-01 0.735E+00 -.815E-03 -.416E-03 -.136E-02
-.272E+02 -.327E+00 0.729E+02 0.295E+02 -.184E+01 -.774E+02 -.234E+01 0.219E+01 0.456E+01 0.173E-03 0.980E-04 -.967E-03
0.293E+02 -.624E+02 -.378E+02 -.328E+02 0.668E+02 0.384E+02 0.350E+01 -.436E+01 -.548E+00 0.355E-04 -.140E-02 0.896E-03
-.703E+02 -.345E+02 -.139E+02 0.754E+02 0.366E+02 0.124E+02 -.503E+01 -.204E+01 0.154E+01 0.317E-03 -.155E-02 0.842E-03
-.142E+02 0.201E+02 -.731E+02 0.147E+02 -.228E+02 0.782E+02 -.476E+00 0.261E+01 -.507E+01 0.735E-04 -.376E-03 -.854E-03
-.639E+02 -.207E+02 0.390E+02 0.674E+02 0.242E+02 -.416E+02 -.354E+01 -.350E+01 0.263E+01 -.149E-03 0.612E-03 0.405E-03
-.232E+02 0.687E+02 0.351E+02 0.233E+02 -.738E+02 -.377E+02 -.763E-01 0.507E+01 0.265E+01 -.882E-05 0.134E-03 -.300E-03
-.478E+02 0.317E+02 -.515E+02 0.494E+02 -.325E+02 0.569E+02 -.170E+01 0.714E+00 -.537E+01 0.135E-03 0.109E-02 0.289E-03
0.169E+02 -.531E+02 -.530E+02 -.151E+02 0.570E+02 0.566E+02 -.175E+01 -.388E+01 -.361E+01 -.824E-03 -.129E-02 0.761E-03
0.495E+02 0.442E+02 -.434E+02 -.518E+02 -.484E+02 0.464E+02 0.231E+01 0.421E+01 -.296E+01 -.130E-03 0.361E-03 0.655E-03
0.642E+02 -.315E+02 0.279E+02 -.681E+02 0.338E+02 -.311E+02 0.399E+01 -.230E+01 0.323E+01 -.690E-03 -.363E-03 0.590E-03
0.251E+02 0.426E+02 0.297E+02 -.252E+02 -.426E+02 -.297E+02 0.687E-01 -.139E-01 0.176E-01 -.404E-03 0.582E-03 -.457E-03
-----------------------------------------------------------------------------------------------
-.632E+01 -.320E+02 -.103E+02 0.711E-14 0.426E-13 -.203E-12 0.633E+01 0.320E+02 0.103E+02 -.102E-01 0.485E-02 -.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16131 6.41260 4.86334 0.164100 -0.087638 -0.025323
5.76152 7.89322 4.48124 0.004666 0.050772 0.033370
5.58808 6.13064 6.41535 -0.010226 -0.026802 0.028627
5.78873 5.20916 3.90285 -0.063548 0.055238 -0.004469
3.56356 6.30014 4.57510 -0.124847 -0.028308 -0.069407
5.39126 8.62532 3.30983 -0.013179 0.031433 -0.096448
6.06305 7.09108 7.36057 0.020525 0.033755 -0.036895
7.14092 4.73232 3.96928 0.041562 -0.004245 0.016860
2.52829 6.81457 5.40940 -0.086495 -0.018388 0.005230
5.74275 9.66060 3.42358 0.018570 -0.022656 0.026275
4.29689 8.63677 3.17325 0.031303 -0.009775 -0.006128
5.85644 8.18509 2.41105 -0.016475 0.025909 0.017582
5.36834 7.93918 7.46128 -0.021010 0.017214 0.012236
7.04588 7.48300 7.05780 0.026608 0.014594 0.022004
6.15417 6.58751 8.33103 0.008277 -0.036407 0.043718
7.82582 5.42505 3.45569 -0.047894 0.020147 -0.009105
7.15697 3.75942 3.45936 0.013672 -0.011501 -0.016133
7.46566 4.60119 5.01233 -0.031721 0.001728 0.018542
2.89246 7.57920 6.11457 0.008667 0.036005 0.006784
2.07809 5.99282 5.98833 0.001223 0.003625 0.004912
1.74981 7.26713 4.77321 0.073387 -0.030119 0.015835
4.76369 3.97164 3.16742 0.002835 -0.014580 0.011932
-----------------------------------------------------------------------------------
total drift: 0.003043 0.005805 0.005068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0457668213 eV
energy without entropy= -115.9894019380 energy(sigma->0) = -116.02697853
d Force = 0.4734785E-03[-0.164E-03, 0.111E-02] d Energy = 0.4784612E-03-0.498E-05
d Force =-0.7834883E+00[-0.737E+00,-0.830E+00] d Ewald =-0.7834742E+00-0.142E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.9543880E-04 (-0.7715300E-01)
number of electron 57.0000083 magnetization
augmentation part 3.0753288 magnetization
free energy = -0.116045669699E+03 energy without entropy= -0.115989302992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1404808E-02 (-0.1666889E-02)
number of electron 57.0000083 magnetization
augmentation part 3.0746394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
1.0074
free energy = -0.116047074507E+03 energy without entropy= -0.115990707928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1023765E-03 (-0.3402400E-04)
number of electron 57.0000083 magnetization
augmentation part 3.0748659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
0.9852 2.3418
free energy = -0.116046972131E+03 energy without entropy= -0.115990605623E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2436663E-04 (-0.3619840E-04)
number of electron 57.0000083 magnetization
augmentation part 3.0749608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
2.2907 0.9003 0.9003
free energy = -0.116046947764E+03 energy without entropy= -0.115990581402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3693858E-05 (-0.7689121E-05)
number of electron 57.0000083 magnetization
augmentation part 3.0749608 magnetization
free energy = -0.116046944070E+03 energy without entropy= -0.115990577717E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5994 2 -79.7614 3 -79.7874 4 -80.2614 5 -79.7261
6 -58.8452 7 -58.9044 8 -58.9487 9 -58.9547 10 -41.0987
11 -41.1024 12 -41.1123 13 -41.1849 14 -41.1345 15 -41.1655
16 -41.2394 17 -41.1585 18 -41.2187 19 -41.2914 20 -41.1131
21 -41.1931 22 -39.1580
E-fermi : -2.8373 XC(G=0): -2.5537 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4500 2.00000
3 -24.2820 2.00000
4 -24.2027 2.00000
5 -16.7180 2.00000
6 -16.1128 2.00000
7 -15.9969 2.00000
8 -15.9222 2.00000
9 -12.6063 2.00000
10 -11.4087 2.00000
11 -11.2559 2.00000
12 -11.1925 2.00000
13 -10.3272 2.00000
14 -10.2630 2.00000
15 -10.1130 2.00000
16 -10.0967 2.00000
17 -10.0297 2.00000
18 -9.7877 2.00000
19 -9.7196 2.00000
20 -9.6272 2.00000
21 -7.6195 2.00000
22 -7.1711 2.00000
23 -6.8887 2.00000
24 -6.6212 2.00000
25 -6.3948 2.00000
26 -6.1914 2.00000
27 -6.0438 2.00000
28 -5.6995 2.00000
29 -2.8326 0.96019
30 -0.2376 -0.00000
31 0.7016 -0.00000
32 0.8536 -0.00000
33 0.9985 -0.00000
34 1.0352 -0.00000
35 1.1940 -0.00000
36 1.2269 -0.00000
37 1.8489 -0.00000
38 1.8906 -0.00000
39 2.0709 -0.00000
40 2.1694 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2260 2.00000
2 -24.4504 2.00000
3 -24.2825 2.00000
4 -24.2032 2.00000
5 -16.7177 2.00000
6 -16.1128 2.00000
7 -15.9972 2.00000
8 -15.9236 2.00000
9 -12.6059 2.00000
10 -11.4086 2.00000
11 -11.2561 2.00000
12 -11.1926 2.00000
13 -10.3288 2.00000
14 -10.2646 2.00000
15 -10.1140 2.00000
16 -10.0970 2.00000
17 -10.0281 2.00000
18 -9.7879 2.00000
19 -9.7228 2.00000
20 -9.6274 2.00000
21 -7.6217 2.00000
22 -7.1701 2.00000
23 -6.8882 2.00000
24 -6.6217 2.00000
25 -6.3967 2.00000
26 -6.1919 2.00000
27 -6.0444 2.00000
28 -5.7026 2.00000
29 -2.8347 0.97783
30 0.0167 -0.00000
31 0.2050 -0.00000
32 0.7726 -0.00000
33 1.0775 -0.00000
34 1.2975 -0.00000
35 1.3740 -0.00000
36 1.4122 -0.00000
37 1.6068 -0.00000
38 1.6413 -0.00000
39 1.7794 -0.00000
40 2.1368 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2260 2.00000
2 -24.4504 2.00000
3 -24.2824 2.00000
4 -24.2032 2.00000
5 -16.7181 2.00000
6 -16.1133 2.00000
7 -15.9972 2.00000
8 -15.9225 2.00000
9 -12.6067 2.00000
10 -11.4095 2.00000
11 -11.2563 2.00000
12 -11.1929 2.00000
13 -10.3257 2.00000
14 -10.2634 2.00000
15 -10.1160 2.00000
16 -10.0973 2.00000
17 -10.0298 2.00000
18 -9.7886 2.00000
19 -9.7203 2.00000
20 -9.6273 2.00000
21 -7.6184 2.00000
22 -7.1727 2.00000
23 -6.8889 2.00000
24 -6.6223 2.00000
25 -6.3959 2.00000
26 -6.1912 2.00000
27 -6.0447 2.00000
28 -5.7006 2.00000
29 -2.8402 1.02457
30 -0.0761 -0.00000
31 0.3046 -0.00000
32 0.8781 -0.00000
33 0.9351 -0.00000
34 1.1908 -0.00000
35 1.2348 -0.00000
36 1.4774 -0.00000
37 1.5686 -0.00000
38 1.6850 -0.00000
39 1.8820 -0.00000
40 2.2593 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2259 2.00000
2 -24.4504 2.00000
3 -24.2825 2.00000
4 -24.2032 2.00000
5 -16.7181 2.00000
6 -16.1125 2.00000
7 -15.9980 2.00000
8 -15.9224 2.00000
9 -12.6060 2.00000
10 -11.4090 2.00000
11 -11.2564 2.00000
12 -11.1949 2.00000
13 -10.3279 2.00000
14 -10.2643 2.00000
15 -10.1101 2.00000
16 -10.0973 2.00000
17 -10.0302 2.00000
18 -9.7892 2.00000
19 -9.7201 2.00000
20 -9.6280 2.00000
21 -7.6201 2.00000
22 -7.1716 2.00000
23 -6.8900 2.00000
24 -6.6219 2.00000
25 -6.3958 2.00000
26 -6.1913 2.00000
27 -6.0456 2.00000
28 -5.6998 2.00000
29 -2.8334 0.96668
30 -0.0311 -0.00000
31 0.1636 -0.00000
32 0.8542 -0.00000
33 1.1431 -0.00000
34 1.2116 -0.00000
35 1.2992 -0.00000
36 1.4183 -0.00000
37 1.4912 -0.00000
38 1.6705 -0.00000
39 1.8779 -0.00000
40 2.2093 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2259 2.00000
2 -24.4504 2.00000
3 -24.2825 2.00000
4 -24.2031 2.00000
5 -16.7176 2.00000
6 -16.1130 2.00000
7 -15.9972 2.00000
8 -15.9237 2.00000
9 -12.6059 2.00000
10 -11.4089 2.00000
11 -11.2561 2.00000
12 -11.1924 2.00000
13 -10.3266 2.00000
14 -10.2645 2.00000
15 -10.1164 2.00000
16 -10.0970 2.00000
17 -10.0276 2.00000
18 -9.7882 2.00000
19 -9.7230 2.00000
20 -9.6270 2.00000
21 -7.6197 2.00000
22 -7.1711 2.00000
23 -6.8873 2.00000
24 -6.6218 2.00000
25 -6.3974 2.00000
26 -6.1905 2.00000
27 -6.0444 2.00000
28 -5.7025 2.00000
29 -2.8416 1.03616
30 0.2035 -0.00000
31 0.2670 -0.00000
32 0.5603 -0.00000
33 0.7658 -0.00000
34 1.0979 -0.00000
35 1.2885 -0.00000
36 1.4846 -0.00000
37 1.6708 -0.00000
38 1.8440 -0.00000
39 1.9098 -0.00000
40 2.0212 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2259 2.00000
2 -24.4503 2.00000
3 -24.2825 2.00000
4 -24.2032 2.00000
5 -16.7179 2.00000
6 -16.1128 2.00000
7 -15.9979 2.00000
8 -15.9224 2.00000
9 -12.6061 2.00000
10 -11.4094 2.00000
11 -11.2564 2.00000
12 -11.1945 2.00000
13 -10.3260 2.00000
14 -10.2643 2.00000
15 -10.1126 2.00000
16 -10.0974 2.00000
17 -10.0298 2.00000
18 -9.7897 2.00000
19 -9.7202 2.00000
20 -9.6273 2.00000
21 -7.6182 2.00000
22 -7.1725 2.00000
23 -6.8893 2.00000
24 -6.6221 2.00000
25 -6.3961 2.00000
26 -6.1897 2.00000
27 -6.0454 2.00000
28 -5.6998 2.00000
29 -2.8402 1.02396
30 0.1266 -0.00000
31 0.2613 -0.00000
32 0.5485 -0.00000
33 0.7507 -0.00000
34 1.0842 -0.00000
35 1.3851 -0.00000
36 1.5253 -0.00000
37 1.7310 -0.00000
38 1.7922 -0.00000
39 1.9069 -0.00000
40 2.1115 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2259 2.00000
2 -24.4504 2.00000
3 -24.2824 2.00000
4 -24.2032 2.00000
5 -16.7175 2.00000
6 -16.1123 2.00000
7 -15.9980 2.00000
8 -15.9236 2.00000
9 -12.6052 2.00000
10 -11.4082 2.00000
11 -11.2563 2.00000
12 -11.1943 2.00000
13 -10.3288 2.00000
14 -10.2655 2.00000
15 -10.1104 2.00000
16 -10.0972 2.00000
17 -10.0282 2.00000
18 -9.7888 2.00000
19 -9.7227 2.00000
20 -9.6276 2.00000
21 -7.6218 2.00000
22 -7.1695 2.00000
23 -6.8883 2.00000
24 -6.6218 2.00000
25 -6.3969 2.00000
26 -6.1908 2.00000
27 -6.0451 2.00000
28 -5.7019 2.00000
29 -2.8348 0.97890
30 0.2401 -0.00000
31 0.2849 -0.00000
32 0.4588 -0.00000
33 0.6817 -0.00000
34 1.0468 -0.00000
35 1.4082 -0.00000
36 1.5695 -0.00000
37 1.8003 -0.00000
38 1.8476 -0.00000
39 1.9843 -0.00000
40 2.1741 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2256 2.00000
2 -24.4501 2.00000
3 -24.2821 2.00000
4 -24.2028 2.00000
5 -16.7172 2.00000
6 -16.1123 2.00000
7 -15.9977 2.00000
8 -15.9234 2.00000
9 -12.6049 2.00000
10 -11.4083 2.00000
11 -11.2560 2.00000
12 -11.1937 2.00000
13 -10.3265 2.00000
14 -10.2650 2.00000
15 -10.1124 2.00000
16 -10.0969 2.00000
17 -10.0275 2.00000
18 -9.7889 2.00000
19 -9.7224 2.00000
20 -9.6268 2.00000
21 -7.6193 2.00000
22 -7.1699 2.00000
23 -6.8871 2.00000
24 -6.6211 2.00000
25 -6.3965 2.00000
26 -6.1886 2.00000
27 -6.0443 2.00000
28 -5.7009 2.00000
29 -2.8411 1.03170
30 0.3990 -0.00000
31 0.4234 -0.00000
32 0.4889 -0.00000
33 0.6938 -0.00000
34 0.8685 -0.00000
35 0.9273 -0.00000
36 1.2255 -0.00000
37 1.3485 -0.00000
38 2.0476 -0.00000
39 2.2523 -0.00000
40 2.3162 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.000 -0.011 -0.006 0.001
27.365 38.195 -0.008 -0.005 0.001 -0.015 -0.009 0.001
-0.006 -0.008 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.011 -0.015 8.109 0.001 0.001 15.138 0.002 0.001
-0.006 -0.009 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.955 -6.892 -0.030 0.081 -0.098 0.005 -0.036 0.036
-6.892 3.849 0.063 -0.029 0.058 -0.013 0.016 -0.019
-0.030 0.063 5.881 0.040 0.193 -1.931 -0.026 -0.087
0.081 -0.029 0.040 5.876 0.338 -0.026 -1.928 -0.144
-0.098 0.058 0.193 0.338 5.965 -0.087 -0.144 -1.945
0.005 -0.013 -1.931 -0.026 -0.087 0.658 0.012 0.035
-0.036 0.016 -0.026 -1.928 -0.144 0.012 0.657 0.057
0.036 -0.019 -0.087 -0.144 -1.945 0.035 0.057 0.662
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 785.02337 387.81456 615.77824 -222.28230 96.07183 -11.98600
Hartree 1476.72553 1191.42463 1348.03320 -155.07605 60.54177 -22.31382
E(xc) -233.55110 -233.72414 -233.61525 -0.07215 0.22368 0.12453
Local -2879.52623 -2208.33770 -2584.11637 370.13928 -150.09150 37.74378
n-local -116.01740 -119.61565 -117.88239 -1.88596 0.86300 0.37699
augment 21.84204 22.78594 22.15357 0.55456 -0.51411 -0.25782
Kinetic 929.50608 943.64197 934.03260 8.70999 -7.01014 -3.59716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7501641 -3.7628610 -3.3688764 0.0873559 0.0845316 0.0905031
in kB -6.0084278 -6.0287706 -5.3975374 0.1399596 0.1354345 0.1450020
external PRESSURE = -5.8115786 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.761E+01 0.194E+02 0.429E+01 -.790E+01 -.172E+02 -.291E+01 0.304E+00 -.224E+01 -.137E+01 0.791E-02 -.111E-01 0.652E-04
-.141E+03 -.193E+03 -.297E+02 0.163E+03 0.204E+03 0.535E+02 -.219E+02 -.111E+02 -.238E+02 0.200E-02 0.346E-02 -.481E-02
-.169E+02 0.165E+03 -.191E+03 0.130E+02 -.198E+03 0.199E+03 0.393E+01 0.325E+02 -.745E+01 0.669E-02 -.121E-01 -.235E-02
0.279E+02 0.162E+03 0.168E+03 -.492E+02 -.171E+03 -.187E+03 0.213E+02 0.927E+01 0.198E+02 -.157E-03 0.139E-01 -.106E-01
0.189E+03 0.953E+02 0.132E+03 -.195E+03 -.113E+03 -.162E+03 0.622E+01 0.176E+02 0.294E+02 -.176E-01 -.265E-02 -.182E-02
0.120E+02 -.156E+03 0.160E+03 -.137E+02 0.159E+03 -.165E+03 0.167E+01 -.384E+01 0.554E+01 0.514E-02 0.158E-02 -.125E-01
-.757E+02 -.922E+02 -.185E+03 0.781E+02 0.967E+02 0.190E+03 -.251E+01 -.455E+01 -.478E+01 0.472E-02 -.701E-02 0.323E-02
-.183E+03 0.114E+03 0.392E+02 0.190E+03 -.117E+03 -.390E+02 -.696E+01 0.295E+01 -.215E+00 0.135E-02 0.327E-02 0.104E-02
0.192E+03 -.472E+02 -.847E+02 -.197E+03 0.492E+02 0.886E+02 0.538E+01 -.208E+01 -.381E+01 -.401E-02 -.368E-02 0.181E-02
-.197E+02 -.748E+02 0.117E+02 0.215E+02 0.802E+02 -.111E+02 -.180E+01 -.538E+01 -.562E+00 0.862E-03 0.166E-03 -.156E-02
0.634E+02 -.305E+02 0.344E+02 -.690E+02 0.306E+02 -.352E+02 0.556E+01 -.882E-01 0.745E+00 0.112E-02 0.336E-03 -.165E-02
-.275E+02 -.163E+00 0.728E+02 0.299E+02 -.204E+01 -.774E+02 -.237E+01 0.221E+01 0.455E+01 0.351E-03 0.382E-03 -.429E-03
0.294E+02 -.623E+02 -.379E+02 -.329E+02 0.667E+02 0.385E+02 0.351E+01 -.436E+01 -.563E+00 0.588E-03 -.259E-03 0.117E-02
-.704E+02 -.345E+02 -.139E+02 0.755E+02 0.365E+02 0.124E+02 -.504E+01 -.205E+01 0.154E+01 0.129E-02 -.104E-02 0.440E-03
-.142E+02 0.204E+02 -.730E+02 0.147E+02 -.230E+02 0.781E+02 -.471E+00 0.263E+01 -.505E+01 0.815E-03 -.102E-02 0.622E-03
-.640E+02 -.207E+02 0.389E+02 0.675E+02 0.242E+02 -.415E+02 -.355E+01 -.351E+01 0.263E+01 0.359E-03 0.140E-03 -.376E-03
-.232E+02 0.687E+02 0.350E+02 0.233E+02 -.737E+02 -.377E+02 -.794E-01 0.507E+01 0.265E+01 0.396E-03 -.743E-03 -.775E-03
-.476E+02 0.318E+02 -.516E+02 0.492E+02 -.325E+02 0.570E+02 -.168E+01 0.716E+00 -.538E+01 0.633E-03 0.105E-03 0.621E-03
0.168E+02 -.531E+02 -.530E+02 -.150E+02 0.569E+02 0.566E+02 -.176E+01 -.387E+01 -.359E+01 -.111E-02 -.139E-02 0.500E-04
0.493E+02 0.443E+02 -.435E+02 -.516E+02 -.485E+02 0.465E+02 0.229E+01 0.422E+01 -.296E+01 -.269E-03 0.329E-03 -.379E-03
0.644E+02 -.316E+02 0.277E+02 -.684E+02 0.339E+02 -.309E+02 0.403E+01 -.232E+01 0.323E+01 -.218E-03 -.112E-02 0.532E-03
0.250E+02 0.426E+02 0.295E+02 -.251E+02 -.426E+02 -.295E+02 0.680E-01 -.148E-01 0.175E-01 0.885E-03 0.407E-05 -.646E-03
-----------------------------------------------------------------------------------------------
-.619E+01 -.319E+02 -.106E+02 -.171E-12 0.234E-12 0.320E-13 0.617E+01 0.319E+02 0.106E+02 0.118E-01 -.184E-01 -.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16163 6.41260 4.86066 0.022047 0.012386 0.010193
5.75813 7.89652 4.48147 -0.001424 0.043777 0.007859
5.58699 6.13002 6.41292 0.006155 -0.013632 0.041885
5.78800 5.21445 3.89883 0.022696 -0.023687 -0.037727
3.55985 6.30173 4.57380 -0.025084 -0.032971 -0.069380
5.39254 8.62573 3.30489 -0.010482 0.004517 -0.030996
6.06356 7.08900 7.36044 -0.012865 -0.021040 -0.027461
7.14168 4.73545 3.97123 -0.017111 -0.008627 -0.003828
2.52657 6.81435 5.41153 0.001203 -0.031194 0.079739
5.74430 9.66048 3.41806 0.020845 -0.008213 0.024953
4.29887 8.63646 3.16591 0.021431 -0.006598 -0.014447
5.86112 8.18274 2.41051 -0.006419 0.013972 -0.007397
5.36803 7.93574 7.46395 -0.017843 0.025271 0.009633
7.04613 7.48011 7.05895 0.043705 0.026252 0.011374
6.15418 6.58151 8.32957 0.009362 -0.023698 0.028505
7.82724 5.42788 3.45935 -0.037137 0.028855 -0.010195
7.15833 3.76253 3.46061 0.010883 0.000637 -0.006456
7.46166 4.60430 5.01548 -0.033161 0.003855 0.019353
2.89345 7.57922 6.11676 -0.006346 0.014864 -0.010013
2.08006 5.99127 5.99155 -0.004230 0.007506 0.007185
1.74780 7.26618 4.77996 0.011807 0.002614 -0.034161
4.76360 3.96938 3.16945 0.001968 -0.014845 0.011383
-----------------------------------------------------------------------------------
total drift: -0.004225 0.002774 0.009023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0469440702 eV
energy without entropy= -115.9905777173 energy(sigma->0) = -116.02815529
d Force = 0.1171080E-02[ 0.442E-03, 0.190E-02] d Energy = 0.1177249E-02-0.617E-05
d Force = 0.1324574E+01[ 0.134E+01, 0.131E+01] d Ewald = 0.1324585E+01-0.109E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001177 1 .order -0.001171 -0.001900 -0.000442
(g-gl).g = 0.407E-02 g.g = 0.554E-02 gl.gl = 0.103E-01
g(Force) = 0.554E-02 g(Stress)= 0.000E+00 ortho =-0.650E-03
gamma = 0.39365
trial = 0.35973
opt step = 0.46895 (harmonic = 0.46895) maximal distance =0.00880046
next E = -116.047005 (d E = -0.00124)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6480889E-04 (-0.7112069E-02)
number of electron 57.0000076 magnetization
augmentation part 3.0747751 magnetization
free energy = -0.116046882955E+03 energy without entropy= -0.115990516061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1336524E-03 (-0.1583940E-03)
number of electron 57.0000076 magnetization
augmentation part 3.0745143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0012
1.0012
free energy = -0.116047016608E+03 energy without entropy= -0.115990649761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1024151E-04 (-0.3091445E-05)
number of electron 57.0000076 magnetization
augmentation part 3.0745947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
0.9742 2.3632
free energy = -0.116047006366E+03 energy without entropy= -0.115990639535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1919113E-05 (-0.4001706E-05)
number of electron 57.0000076 magnetization
augmentation part 3.0745947 magnetization
free energy = -0.116047004447E+03 energy without entropy= -0.115990637659E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5976 2 -79.7577 3 -79.7859 4 -80.2636 5 -79.7187
6 -58.8431 7 -58.9041 8 -58.9525 9 -58.9498 10 -41.0985
11 -41.1010 12 -41.1143 13 -41.1857 14 -41.1382 15 -41.1644
16 -41.2461 17 -41.1620 18 -41.2246 19 -41.2827 20 -41.1081
21 -41.1959 22 -39.1614
E-fermi : -2.8418 XC(G=0): -2.5509 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2221 2.00000
2 -24.4478 2.00000
3 -24.2750 2.00000
4 -24.1963 2.00000
5 -16.7167 2.00000
6 -16.1134 2.00000
7 -15.9961 2.00000
8 -15.9216 2.00000
9 -12.6035 2.00000
10 -11.4053 2.00000
11 -11.2529 2.00000
12 -11.1892 2.00000
13 -10.3259 2.00000
14 -10.2630 2.00000
15 -10.1105 2.00000
16 -10.0948 2.00000
17 -10.0294 2.00000
18 -9.7854 2.00000
19 -9.7180 2.00000
20 -9.6250 2.00000
21 -7.6231 2.00000
22 -7.1676 2.00000
23 -6.8889 2.00000
24 -6.6199 2.00000
25 -6.3971 2.00000
26 -6.1889 2.00000
27 -6.0409 2.00000
28 -5.6962 2.00000
29 -2.8371 0.96035
30 -0.2353 -0.00000
31 0.7021 -0.00000
32 0.8535 -0.00000
33 1.0004 -0.00000
34 1.0366 -0.00000
35 1.1957 -0.00000
36 1.2277 -0.00000
37 1.8502 -0.00000
38 1.8915 -0.00000
39 2.0731 -0.00000
40 2.1707 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4482 2.00000
3 -24.2755 2.00000
4 -24.1968 2.00000
5 -16.7164 2.00000
6 -16.1134 2.00000
7 -15.9964 2.00000
8 -15.9230 2.00000
9 -12.6031 2.00000
10 -11.4052 2.00000
11 -11.2531 2.00000
12 -11.1894 2.00000
13 -10.3275 2.00000
14 -10.2645 2.00000
15 -10.1114 2.00000
16 -10.0952 2.00000
17 -10.0278 2.00000
18 -9.7856 2.00000
19 -9.7212 2.00000
20 -9.6253 2.00000
21 -7.6253 2.00000
22 -7.1666 2.00000
23 -6.8883 2.00000
24 -6.6204 2.00000
25 -6.3990 2.00000
26 -6.1893 2.00000
27 -6.0415 2.00000
28 -5.6993 2.00000
29 -2.8392 0.97791
30 0.0177 -0.00000
31 0.2085 -0.00000
32 0.7726 -0.00000
33 1.0775 -0.00000
34 1.2981 -0.00000
35 1.3749 -0.00000
36 1.4130 -0.00000
37 1.6089 -0.00000
38 1.6456 -0.00000
39 1.7825 -0.00000
40 2.1371 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4482 2.00000
3 -24.2755 2.00000
4 -24.1968 2.00000
5 -16.7168 2.00000
6 -16.1138 2.00000
7 -15.9964 2.00000
8 -15.9219 2.00000
9 -12.6040 2.00000
10 -11.4061 2.00000
11 -11.2533 2.00000
12 -11.1896 2.00000
13 -10.3245 2.00000
14 -10.2634 2.00000
15 -10.1135 2.00000
16 -10.0955 2.00000
17 -10.0295 2.00000
18 -9.7863 2.00000
19 -9.7188 2.00000
20 -9.6251 2.00000
21 -7.6220 2.00000
22 -7.1692 2.00000
23 -6.8891 2.00000
24 -6.6210 2.00000
25 -6.3982 2.00000
26 -6.1886 2.00000
27 -6.0419 2.00000
28 -5.6972 2.00000
29 -2.8447 1.02449
30 -0.0733 -0.00000
31 0.3046 -0.00000
32 0.8783 -0.00000
33 0.9365 -0.00000
34 1.1922 -0.00000
35 1.2362 -0.00000
36 1.4785 -0.00000
37 1.5703 -0.00000
38 1.6869 -0.00000
39 1.8836 -0.00000
40 2.2611 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2224 2.00000
2 -24.4482 2.00000
3 -24.2755 2.00000
4 -24.1968 2.00000
5 -16.7168 2.00000
6 -16.1131 2.00000
7 -15.9971 2.00000
8 -15.9218 2.00000
9 -12.6032 2.00000
10 -11.4056 2.00000
11 -11.2534 2.00000
12 -11.1916 2.00000
13 -10.3266 2.00000
14 -10.2643 2.00000
15 -10.1075 2.00000
16 -10.0955 2.00000
17 -10.0298 2.00000
18 -9.7870 2.00000
19 -9.7185 2.00000
20 -9.6259 2.00000
21 -7.6237 2.00000
22 -7.1681 2.00000
23 -6.8901 2.00000
24 -6.6206 2.00000
25 -6.3980 2.00000
26 -6.1888 2.00000
27 -6.0427 2.00000
28 -5.6965 2.00000
29 -2.8379 0.96683
30 -0.0292 -0.00000
31 0.1654 -0.00000
32 0.8539 -0.00000
33 1.1439 -0.00000
34 1.2125 -0.00000
35 1.2998 -0.00000
36 1.4209 -0.00000
37 1.4928 -0.00000
38 1.6729 -0.00000
39 1.8801 -0.00000
40 2.2102 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4482 2.00000
3 -24.2755 2.00000
4 -24.1967 2.00000
5 -16.7163 2.00000
6 -16.1136 2.00000
7 -15.9964 2.00000
8 -15.9231 2.00000
9 -12.6031 2.00000
10 -11.4055 2.00000
11 -11.2531 2.00000
12 -11.1892 2.00000
13 -10.3253 2.00000
14 -10.2644 2.00000
15 -10.1139 2.00000
16 -10.0952 2.00000
17 -10.0273 2.00000
18 -9.7859 2.00000
19 -9.7214 2.00000
20 -9.6249 2.00000
21 -7.6233 2.00000
22 -7.1676 2.00000
23 -6.8874 2.00000
24 -6.6206 2.00000
25 -6.3996 2.00000
26 -6.1879 2.00000
27 -6.0416 2.00000
28 -5.6992 2.00000
29 -2.8461 1.03599
30 0.2049 -0.00000
31 0.2693 -0.00000
32 0.5615 -0.00000
33 0.7670 -0.00000
34 1.0991 -0.00000
35 1.2896 -0.00000
36 1.4856 -0.00000
37 1.6711 -0.00000
38 1.8476 -0.00000
39 1.9116 -0.00000
40 2.0227 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4481 2.00000
3 -24.2755 2.00000
4 -24.1968 2.00000
5 -16.7166 2.00000
6 -16.1133 2.00000
7 -15.9971 2.00000
8 -15.9218 2.00000
9 -12.6033 2.00000
10 -11.4060 2.00000
11 -11.2534 2.00000
12 -11.1912 2.00000
13 -10.3247 2.00000
14 -10.2643 2.00000
15 -10.1100 2.00000
16 -10.0956 2.00000
17 -10.0295 2.00000
18 -9.7874 2.00000
19 -9.7186 2.00000
20 -9.6252 2.00000
21 -7.6218 2.00000
22 -7.1689 2.00000
23 -6.8895 2.00000
24 -6.6208 2.00000
25 -6.3984 2.00000
26 -6.1871 2.00000
27 -6.0425 2.00000
28 -5.6965 2.00000
29 -2.8446 1.02390
30 0.1289 -0.00000
31 0.2631 -0.00000
32 0.5482 -0.00000
33 0.7517 -0.00000
34 1.0848 -0.00000
35 1.3868 -0.00000
36 1.5278 -0.00000
37 1.7337 -0.00000
38 1.7932 -0.00000
39 1.9077 -0.00000
40 2.1154 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4482 2.00000
3 -24.2754 2.00000
4 -24.1968 2.00000
5 -16.7162 2.00000
6 -16.1129 2.00000
7 -15.9972 2.00000
8 -15.9230 2.00000
9 -12.6024 2.00000
10 -11.4048 2.00000
11 -11.2533 2.00000
12 -11.1911 2.00000
13 -10.3276 2.00000
14 -10.2655 2.00000
15 -10.1079 2.00000
16 -10.0954 2.00000
17 -10.0278 2.00000
18 -9.7866 2.00000
19 -9.7211 2.00000
20 -9.6255 2.00000
21 -7.6254 2.00000
22 -7.1661 2.00000
23 -6.8884 2.00000
24 -6.6206 2.00000
25 -6.3992 2.00000
26 -6.1882 2.00000
27 -6.0422 2.00000
28 -5.6986 2.00000
29 -2.8393 0.97899
30 0.2412 -0.00000
31 0.2855 -0.00000
32 0.4607 -0.00000
33 0.6865 -0.00000
34 1.0464 -0.00000
35 1.4080 -0.00000
36 1.5711 -0.00000
37 1.7996 -0.00000
38 1.8479 -0.00000
39 1.9873 -0.00000
40 2.1777 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2221 2.00000
2 -24.4479 2.00000
3 -24.2751 2.00000
4 -24.1964 2.00000
5 -16.7159 2.00000
6 -16.1129 2.00000
7 -15.9969 2.00000
8 -15.9228 2.00000
9 -12.6021 2.00000
10 -11.4049 2.00000
11 -11.2530 2.00000
12 -11.1905 2.00000
13 -10.3253 2.00000
14 -10.2650 2.00000
15 -10.1098 2.00000
16 -10.0951 2.00000
17 -10.0271 2.00000
18 -9.7866 2.00000
19 -9.7208 2.00000
20 -9.6246 2.00000
21 -7.6229 2.00000
22 -7.1664 2.00000
23 -6.8872 2.00000
24 -6.6198 2.00000
25 -6.3988 2.00000
26 -6.1860 2.00000
27 -6.0415 2.00000
28 -5.6976 2.00000
29 -2.8455 1.03155
30 0.3998 -0.00000
31 0.4251 -0.00000
32 0.4895 -0.00000
33 0.6963 -0.00000
34 0.8688 -0.00000
35 0.9307 -0.00000
36 1.2270 -0.00000
37 1.3520 -0.00000
38 2.0471 -0.00000
39 2.2517 -0.00000
40 2.3176 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.011 -0.006 0.001
27.365 38.195 -0.008 -0.005 0.001 -0.015 -0.009 0.001
-0.006 -0.008 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.011 -0.015 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.009 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.947 -6.887 -0.041 0.079 -0.081 0.010 -0.035 0.029
-6.887 3.846 0.071 -0.029 0.048 -0.016 0.016 -0.015
-0.041 0.071 5.883 0.047 0.185 -1.932 -0.029 -0.084
0.079 -0.029 0.047 5.881 0.331 -0.029 -1.930 -0.142
-0.081 0.048 0.185 0.331 5.950 -0.084 -0.142 -1.939
0.010 -0.016 -1.932 -0.029 -0.084 0.659 0.013 0.034
-0.035 0.016 -0.029 -1.930 -0.142 0.013 0.658 0.056
0.029 -0.015 -0.084 -0.142 -1.939 0.034 0.056 0.659
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 784.65103 386.88783 616.66960 -222.32329 95.87998 -12.32252
Hartree 1476.72591 1190.60133 1348.52171 -155.03219 60.29089 -22.45793
E(xc) -233.54769 -233.72187 -233.61166 -0.07123 0.22286 0.12453
Local -2879.20311 -2206.60553 -2585.43104 370.13180 -149.64863 38.20423
n-local -116.04123 -119.60460 -117.85817 -1.89708 0.87528 0.36625
augment 21.84435 22.78630 22.14755 0.55471 -0.51427 -0.25694
Kinetic 929.52631 943.65353 933.95038 8.70934 -7.00878 -3.58738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7969081 -3.7554865 -3.3641019 0.0720584 0.0973443 0.0702460
in kB -6.0833201 -6.0169554 -5.3898878 0.1154504 0.1559628 0.1125465
external PRESSURE = -5.8300544 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.779E+01 0.194E+02 0.430E+01 -.805E+01 -.171E+02 -.293E+01 0.238E+00 -.220E+01 -.136E+01 0.562E-02 -.819E-02 -.801E-03
-.141E+03 -.194E+03 -.299E+02 0.162E+03 0.205E+03 0.537E+02 -.218E+02 -.111E+02 -.238E+02 0.210E-04 0.100E-02 -.407E-02
-.169E+02 0.165E+03 -.191E+03 0.129E+02 -.198E+03 0.199E+03 0.396E+01 0.325E+02 -.745E+01 0.439E-02 -.752E-02 -.446E-03
0.277E+02 0.162E+03 0.168E+03 -.489E+02 -.171E+03 -.188E+03 0.213E+02 0.927E+01 0.199E+02 0.256E-02 0.686E-02 -.691E-02
0.189E+03 0.952E+02 0.132E+03 -.195E+03 -.113E+03 -.162E+03 0.622E+01 0.176E+02 0.294E+02 -.617E-02 -.205E-02 -.183E-02
0.119E+02 -.155E+03 0.160E+03 -.136E+02 0.159E+03 -.165E+03 0.167E+01 -.384E+01 0.555E+01 0.243E-02 0.210E-02 -.969E-02
-.757E+02 -.921E+02 -.185E+03 0.782E+02 0.966E+02 0.190E+03 -.252E+01 -.455E+01 -.478E+01 0.287E-02 -.444E-02 0.241E-02
-.183E+03 0.114E+03 0.390E+02 0.190E+03 -.117E+03 -.388E+02 -.696E+01 0.295E+01 -.229E+00 -.114E-02 0.261E-02 -.144E-04
0.192E+03 -.471E+02 -.849E+02 -.197E+03 0.492E+02 0.888E+02 0.539E+01 -.207E+01 -.380E+01 -.304E-02 -.173E-02 0.184E-02
-.197E+02 -.748E+02 0.117E+02 0.215E+02 0.802E+02 -.111E+02 -.180E+01 -.538E+01 -.562E+00 0.559E-03 0.367E-03 -.132E-02
0.634E+02 -.305E+02 0.344E+02 -.690E+02 0.306E+02 -.352E+02 0.557E+01 -.866E-01 0.748E+00 0.682E-03 0.283E-03 -.138E-02
-.276E+02 -.113E+00 0.728E+02 0.300E+02 -.210E+01 -.773E+02 -.237E+01 0.222E+01 0.455E+01 0.297E-03 0.210E-03 -.700E-03
0.294E+02 -.623E+02 -.380E+02 -.329E+02 0.667E+02 0.385E+02 0.351E+01 -.436E+01 -.567E+00 0.570E-03 -.464E-03 0.756E-03
-.704E+02 -.344E+02 -.139E+02 0.755E+02 0.365E+02 0.124E+02 -.505E+01 -.205E+01 0.154E+01 0.532E-03 -.818E-03 0.505E-03
-.142E+02 0.204E+02 -.730E+02 0.147E+02 -.231E+02 0.780E+02 -.470E+00 0.264E+01 -.504E+01 0.526E-03 -.670E-03 0.219E-03
-.640E+02 -.207E+02 0.388E+02 0.676E+02 0.242E+02 -.415E+02 -.355E+01 -.351E+01 0.263E+01 -.328E-03 -.165E-03 -.616E-04
-.232E+02 0.687E+02 0.350E+02 0.233E+02 -.737E+02 -.377E+02 -.802E-01 0.507E+01 0.265E+01 0.105E-03 0.145E-03 -.319E-03
-.475E+02 0.318E+02 -.516E+02 0.491E+02 -.325E+02 0.570E+02 -.167E+01 0.716E+00 -.538E+01 0.208E-04 0.200E-03 -.321E-04
0.167E+02 -.530E+02 -.530E+02 -.150E+02 0.569E+02 0.566E+02 -.176E+01 -.386E+01 -.359E+01 -.481E-03 -.503E-03 0.382E-03
0.492E+02 0.444E+02 -.436E+02 -.515E+02 -.486E+02 0.465E+02 0.228E+01 0.422E+01 -.296E+01 -.424E-03 -.211E-03 0.161E-03
0.644E+02 -.316E+02 0.276E+02 -.685E+02 0.340E+02 -.309E+02 0.404E+01 -.232E+01 0.324E+01 -.561E-03 -.485E-03 0.174E-03
0.250E+02 0.426E+02 0.294E+02 -.251E+02 -.426E+02 -.294E+02 0.679E-01 -.151E-01 0.174E-01 0.839E-03 0.275E-03 -.388E-03
-----------------------------------------------------------------------------------------------
-.615E+01 -.318E+02 -.107E+02 0.782E-13 -.107E-12 -.284E-13 0.616E+01 0.318E+02 0.107E+02 0.988E-02 -.132E-01 -.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16172 6.41259 4.85985 -0.022281 0.043927 0.017573
5.75710 7.89753 4.48154 0.003394 0.038571 0.001039
5.58666 6.12983 6.41218 0.012381 -0.008017 0.046853
5.78778 5.21605 3.89761 0.049913 -0.052586 -0.043663
3.55872 6.30221 4.57340 0.005770 -0.035641 -0.068013
5.39292 8.62586 3.30339 -0.010105 -0.003252 -0.009724
6.06371 7.08836 7.36040 -0.023802 -0.036281 -0.025176
7.14190 4.73641 3.97182 -0.035551 -0.010699 -0.010930
2.52604 6.81428 5.41217 0.027239 -0.034757 0.101742
5.74477 9.66045 3.41639 0.020528 -0.004173 0.024261
4.29947 8.63636 3.16368 0.018505 -0.005270 -0.017067
5.86254 8.18203 2.41035 -0.004556 0.011257 -0.013936
5.36793 7.93469 7.46476 -0.018170 0.028798 0.008612
7.04621 7.47924 7.05930 0.048840 0.030558 0.007665
6.15419 6.57968 8.32912 0.008957 -0.019682 0.024094
7.82768 5.42874 3.46046 -0.033780 0.032795 -0.011264
7.15874 3.76347 3.46099 0.009641 0.003213 -0.004526
7.46045 4.60524 5.01644 -0.033715 0.004752 0.020182
2.89375 7.57923 6.11742 -0.012123 0.007908 -0.016310
2.08066 5.99080 5.99252 -0.005728 0.010432 0.006515
1.74719 7.26590 4.78201 -0.006565 0.012511 -0.048901
4.76357 3.96869 3.17006 0.001205 -0.014365 0.010976
-----------------------------------------------------------------------------------
total drift: 0.010228 -0.009705 0.016633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0470044469 eV
energy without entropy= -115.9906376592 energy(sigma->0) = -116.02821552
d Force = 0.4900372E-04[-0.363E-04, 0.134E-03] d Energy = 0.6037673E-04-0.114E-04
d Force = 0.4077056E+00[ 0.409E+00, 0.406E+00] d Ewald = 0.4077060E+00-0.357E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3362066E-03 (-0.2079598E-01)
number of electron 57.0000066 magnetization
augmentation part 3.0736115 magnetization
free energy = -0.116047342573E+03 energy without entropy= -0.115990974892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3531573E-03 (-0.4277886E-03)
number of electron 57.0000066 magnetization
augmentation part 3.0734300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
1.0226
free energy = -0.116047695730E+03 energy without entropy= -0.115991328113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2942720E-04 (-0.9926217E-05)
number of electron 57.0000066 magnetization
augmentation part 3.0735120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6163
0.9734 2.2592
free energy = -0.116047666303E+03 energy without entropy= -0.115991298734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1565063E-05 (-0.9001007E-05)
number of electron 57.0000066 magnetization
augmentation part 3.0735120 magnetization
free energy = -0.116047664738E+03 energy without entropy= -0.115991297242E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6051 2 -79.7576 3 -79.7909 4 -80.2644 5 -79.7124
6 -58.8411 7 -58.9084 8 -58.9510 9 -58.9486 10 -41.0983
11 -41.1069 12 -41.1198 13 -41.1778 14 -41.1285 15 -41.1536
16 -41.2432 17 -41.1628 18 -41.2215 19 -41.2889 20 -41.1208
21 -41.1842 22 -39.1617
E-fermi : -2.8441 XC(G=0): -2.5477 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2188 2.00000
2 -24.4491 2.00000
3 -24.2687 2.00000
4 -24.1932 2.00000
5 -16.7116 2.00000
6 -16.1101 2.00000
7 -15.9949 2.00000
8 -15.9191 2.00000
9 -12.6014 2.00000
10 -11.4019 2.00000
11 -11.2494 2.00000
12 -11.1878 2.00000
13 -10.3249 2.00000
14 -10.2629 2.00000
15 -10.1090 2.00000
16 -10.0931 2.00000
17 -10.0248 2.00000
18 -9.7883 2.00000
19 -9.7120 2.00000
20 -9.6218 2.00000
21 -7.6224 2.00000
22 -7.1682 2.00000
23 -6.8874 2.00000
24 -6.6180 2.00000
25 -6.3954 2.00000
26 -6.1907 2.00000
27 -6.0414 2.00000
28 -5.6960 2.00000
29 -2.8394 0.96057
30 -0.2330 -0.00000
31 0.7024 -0.00000
32 0.8528 -0.00000
33 0.9998 -0.00000
34 1.0368 -0.00000
35 1.1974 -0.00000
36 1.2312 -0.00000
37 1.8528 -0.00000
38 1.8935 -0.00000
39 2.0780 -0.00000
40 2.1681 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4495 2.00000
3 -24.2692 2.00000
4 -24.1937 2.00000
5 -16.7113 2.00000
6 -16.1101 2.00000
7 -15.9951 2.00000
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9 -12.6010 2.00000
10 -11.4018 2.00000
11 -11.2497 2.00000
12 -11.1880 2.00000
13 -10.3265 2.00000
14 -10.2644 2.00000
15 -10.1100 2.00000
16 -10.0934 2.00000
17 -10.0232 2.00000
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21 -7.6246 2.00000
22 -7.1672 2.00000
23 -6.8868 2.00000
24 -6.6186 2.00000
25 -6.3973 2.00000
26 -6.1912 2.00000
27 -6.0421 2.00000
28 -5.6991 2.00000
29 -2.8415 0.97808
30 0.0211 -0.00000
31 0.2091 -0.00000
32 0.7705 -0.00000
33 1.0781 -0.00000
34 1.2989 -0.00000
35 1.3759 -0.00000
36 1.4135 -0.00000
37 1.6117 -0.00000
38 1.6496 -0.00000
39 1.7841 -0.00000
40 2.1380 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4495 2.00000
3 -24.2692 2.00000
4 -24.1937 2.00000
5 -16.7117 2.00000
6 -16.1106 2.00000
7 -15.9951 2.00000
8 -15.9193 2.00000
9 -12.6018 2.00000
10 -11.4027 2.00000
11 -11.2499 2.00000
12 -11.1882 2.00000
13 -10.3235 2.00000
14 -10.2634 2.00000
15 -10.1119 2.00000
16 -10.0938 2.00000
17 -10.0250 2.00000
18 -9.7892 2.00000
19 -9.7126 2.00000
20 -9.6220 2.00000
21 -7.6213 2.00000
22 -7.1698 2.00000
23 -6.8876 2.00000
24 -6.6191 2.00000
25 -6.3965 2.00000
26 -6.1905 2.00000
27 -6.0424 2.00000
28 -5.6970 2.00000
29 -2.8470 1.02430
30 -0.0719 -0.00000
31 0.3079 -0.00000
32 0.8754 -0.00000
33 0.9369 -0.00000
34 1.1925 -0.00000
35 1.2370 -0.00000
36 1.4799 -0.00000
37 1.5724 -0.00000
38 1.6891 -0.00000
39 1.8870 -0.00000
40 2.2635 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2192 2.00000
2 -24.4495 2.00000
3 -24.2692 2.00000
4 -24.1937 2.00000
5 -16.7117 2.00000
6 -16.1098 2.00000
7 -15.9959 2.00000
8 -15.9193 2.00000
9 -12.6011 2.00000
10 -11.4022 2.00000
11 -11.2500 2.00000
12 -11.1902 2.00000
13 -10.3257 2.00000
14 -10.2642 2.00000
15 -10.1059 2.00000
16 -10.0940 2.00000
17 -10.0253 2.00000
18 -9.7898 2.00000
19 -9.7125 2.00000
20 -9.6227 2.00000
21 -7.6230 2.00000
22 -7.1688 2.00000
23 -6.8886 2.00000
24 -6.6188 2.00000
25 -6.3964 2.00000
26 -6.1906 2.00000
27 -6.0433 2.00000
28 -5.6963 2.00000
29 -2.8402 0.96706
30 -0.0288 -0.00000
31 0.1686 -0.00000
32 0.8522 -0.00000
33 1.1446 -0.00000
34 1.2136 -0.00000
35 1.3022 -0.00000
36 1.4223 -0.00000
37 1.4950 -0.00000
38 1.6757 -0.00000
39 1.8814 -0.00000
40 2.2109 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2192 2.00000
2 -24.4494 2.00000
3 -24.2692 2.00000
4 -24.1936 2.00000
5 -16.7112 2.00000
6 -16.1103 2.00000
7 -15.9951 2.00000
8 -15.9205 2.00000
9 -12.6010 2.00000
10 -11.4020 2.00000
11 -11.2498 2.00000
12 -11.1878 2.00000
13 -10.3244 2.00000
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23 -6.8859 2.00000
24 -6.6187 2.00000
25 -6.3980 2.00000
26 -6.1898 2.00000
27 -6.0422 2.00000
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29 -2.8483 1.03574
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35 1.2888 -0.00000
36 1.4855 -0.00000
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40 2.0241 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2192 2.00000
2 -24.4494 2.00000
3 -24.2692 2.00000
4 -24.1937 2.00000
5 -16.7115 2.00000
6 -16.1100 2.00000
7 -15.9959 2.00000
8 -15.9192 2.00000
9 -12.6012 2.00000
10 -11.4026 2.00000
11 -11.2500 2.00000
12 -11.1898 2.00000
13 -10.3238 2.00000
14 -10.2642 2.00000
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16 -10.0941 2.00000
17 -10.0250 2.00000
18 -9.7902 2.00000
19 -9.7125 2.00000
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23 -6.8880 2.00000
24 -6.6190 2.00000
25 -6.3967 2.00000
26 -6.1889 2.00000
27 -6.0431 2.00000
28 -5.6962 2.00000
29 -2.8469 1.02375
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31 0.2651 -0.00000
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33 0.7562 -0.00000
34 1.0819 -0.00000
35 1.3876 -0.00000
36 1.5268 -0.00000
37 1.7362 -0.00000
38 1.7952 -0.00000
39 1.9099 -0.00000
40 2.1171 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4495 2.00000
3 -24.2691 2.00000
4 -24.1937 2.00000
5 -16.7111 2.00000
6 -16.1096 2.00000
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8 -15.9204 2.00000
9 -12.6003 2.00000
10 -11.4013 2.00000
11 -11.2499 2.00000
12 -11.1897 2.00000
13 -10.3266 2.00000
14 -10.2654 2.00000
15 -10.1063 2.00000
16 -10.0938 2.00000
17 -10.0233 2.00000
18 -9.7894 2.00000
19 -9.7151 2.00000
20 -9.6223 2.00000
21 -7.6247 2.00000
22 -7.1667 2.00000
23 -6.8869 2.00000
24 -6.6187 2.00000
25 -6.3975 2.00000
26 -6.1900 2.00000
27 -6.0427 2.00000
28 -5.6984 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4492 2.00000
3 -24.2688 2.00000
4 -24.1933 2.00000
5 -16.7108 2.00000
6 -16.1096 2.00000
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8 -15.9203 2.00000
9 -12.6000 2.00000
10 -11.4014 2.00000
11 -11.2496 2.00000
12 -11.1891 2.00000
13 -10.3243 2.00000
14 -10.2649 2.00000
15 -10.1082 2.00000
16 -10.0935 2.00000
17 -10.0226 2.00000
18 -9.7894 2.00000
19 -9.7147 2.00000
20 -9.6216 2.00000
21 -7.6222 2.00000
22 -7.1671 2.00000
23 -6.8857 2.00000
24 -6.6180 2.00000
25 -6.3971 2.00000
26 -6.1878 2.00000
27 -6.0420 2.00000
28 -5.6974 2.00000
29 -2.8478 1.03133
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31 0.4260 -0.00000
32 0.4886 -0.00000
33 0.6989 -0.00000
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35 0.9340 -0.00000
36 1.2287 -0.00000
37 1.3552 -0.00000
38 2.0475 -0.00000
39 2.2525 -0.00000
40 2.3147 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.011 -0.006 0.001
27.366 38.195 -0.008 -0.005 0.001 -0.015 -0.009 0.002
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.009 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.905 -6.861 -0.038 0.079 -0.073 0.009 -0.035 0.026
-6.861 3.831 0.068 -0.029 0.042 -0.015 0.016 -0.013
-0.038 0.068 5.870 0.047 0.184 -1.927 -0.029 -0.083
0.079 -0.029 0.047 5.866 0.329 -0.029 -1.925 -0.141
-0.073 0.042 0.184 0.329 5.925 -0.083 -0.141 -1.929
0.009 -0.015 -1.927 -0.029 -0.083 0.657 0.013 0.033
-0.035 0.016 -0.029 -1.925 -0.141 0.013 0.656 0.056
0.026 -0.013 -0.083 -0.141 -1.929 0.033 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 783.08437 385.40592 618.23309 -221.67392 95.63879 -12.35275
Hartree 1475.83251 1189.23978 1349.36064 -154.78548 59.97005 -22.58105
E(xc) -233.52842 -233.70151 -233.58828 -0.06970 0.22339 0.12521
Local -2876.87668 -2203.77013 -2587.71860 369.32744 -149.03919 38.37564
n-local -116.04685 -119.59304 -117.81934 -1.89046 0.86701 0.36119
augment 21.84598 22.78314 22.13124 0.55049 -0.51542 -0.25771
Kinetic 929.55926 943.58084 933.68114 8.63034 -7.02172 -3.60028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8823013 -3.8074756 -3.4725888 0.0887090 0.1229047 0.0702439
in kB -6.2201351 -6.1002511 -5.5637030 0.1421276 0.1969152 0.1125431
external PRESSURE = -5.9613631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.791E+01 0.193E+02 0.428E+01 -.817E+01 -.171E+02 -.293E+01 0.212E+00 -.221E+01 -.134E+01 0.431E-02 -.799E-02 0.584E-03
-.140E+03 -.194E+03 -.304E+02 0.162E+03 0.205E+03 0.543E+02 -.217E+02 -.112E+02 -.239E+02 -.711E-03 0.122E-01 -.747E-02
-.167E+02 0.165E+03 -.191E+03 0.127E+02 -.198E+03 0.198E+03 0.400E+01 0.325E+02 -.742E+01 0.265E-02 -.114E-01 0.906E-02
0.278E+02 0.161E+03 0.168E+03 -.491E+02 -.170E+03 -.189E+03 0.213E+02 0.922E+01 0.201E+02 0.110E-01 -.308E-02 -.145E-01
0.189E+03 0.950E+02 0.133E+03 -.195E+03 -.113E+03 -.162E+03 0.632E+01 0.175E+02 0.295E+02 -.753E-02 -.370E-02 -.473E-02
0.117E+02 -.155E+03 0.160E+03 -.134E+02 0.159E+03 -.165E+03 0.167E+01 -.383E+01 0.557E+01 0.127E-02 0.297E-02 -.956E-02
-.758E+02 -.921E+02 -.185E+03 0.783E+02 0.967E+02 0.190E+03 -.251E+01 -.455E+01 -.477E+01 0.624E-04 -.746E-02 0.154E-02
-.183E+03 0.114E+03 0.387E+02 0.190E+03 -.117E+03 -.385E+02 -.696E+01 0.295E+01 -.248E+00 -.550E-02 0.308E-02 -.102E-02
0.191E+03 -.469E+02 -.852E+02 -.197E+03 0.489E+02 0.890E+02 0.536E+01 -.204E+01 -.386E+01 -.358E-02 -.161E-02 0.603E-02
-.197E+02 -.748E+02 0.117E+02 0.216E+02 0.802E+02 -.111E+02 -.181E+01 -.538E+01 -.565E+00 0.714E-04 -.406E-03 -.119E-02
0.634E+02 -.304E+02 0.345E+02 -.690E+02 0.305E+02 -.353E+02 0.558E+01 -.842E-01 0.756E+00 0.114E-02 0.384E-03 -.105E-02
-.277E+02 -.417E-01 0.727E+02 0.301E+02 -.219E+01 -.773E+02 -.239E+01 0.223E+01 0.455E+01 -.355E-03 0.749E-03 -.207E-03
0.293E+02 -.622E+02 -.380E+02 -.328E+02 0.666E+02 0.386E+02 0.350E+01 -.435E+01 -.576E+00 -.665E-03 0.971E-04 0.668E-03
-.703E+02 -.344E+02 -.140E+02 0.754E+02 0.365E+02 0.125E+02 -.504E+01 -.204E+01 0.153E+01 0.125E-02 -.617E-03 0.114E-03
-.142E+02 0.205E+02 -.729E+02 0.147E+02 -.231E+02 0.779E+02 -.470E+00 0.264E+01 -.503E+01 0.825E-04 -.128E-02 0.677E-03
-.641E+02 -.207E+02 0.388E+02 0.676E+02 0.242E+02 -.414E+02 -.355E+01 -.351E+01 0.262E+01 -.116E-02 -.320E-03 0.330E-04
-.233E+02 0.687E+02 0.350E+02 0.234E+02 -.737E+02 -.377E+02 -.856E-01 0.507E+01 0.266E+01 -.674E-03 0.776E-03 -.625E-04
-.474E+02 0.319E+02 -.516E+02 0.490E+02 -.326E+02 0.570E+02 -.165E+01 0.714E+00 -.538E+01 -.421E-03 0.254E-03 -.396E-03
0.167E+02 -.531E+02 -.529E+02 -.149E+02 0.570E+02 0.565E+02 -.176E+01 -.388E+01 -.359E+01 -.556E-03 -.437E-03 0.993E-03
0.492E+02 0.444E+02 -.436E+02 -.515E+02 -.487E+02 0.466E+02 0.229E+01 0.424E+01 -.297E+01 -.315E-03 -.124E-03 0.711E-03
0.644E+02 -.316E+02 0.275E+02 -.684E+02 0.339E+02 -.308E+02 0.402E+01 -.232E+01 0.323E+01 -.579E-03 -.209E-03 0.347E-03
0.250E+02 0.426E+02 0.293E+02 -.250E+02 -.426E+02 -.293E+02 0.679E-01 -.153E-01 0.175E-01 0.996E-03 0.489E-03 -.227E-03
-----------------------------------------------------------------------------------------------
-.634E+01 -.317E+02 -.108E+02 0.391E-13 -.426E-13 -.355E-14 0.635E+01 0.317E+02 0.109E+02 0.795E-03 -.176E-01 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16146 6.41340 4.85893 -0.048346 0.039913 0.013032
5.75559 7.89977 4.48166 -0.002754 0.011114 -0.002211
5.58639 6.12940 6.41192 -0.000699 -0.013758 -0.000754
5.78836 5.21753 3.89495 0.017330 -0.028515 -0.017740
3.55712 6.30229 4.57154 0.029030 -0.024195 -0.024444
5.39333 8.62599 3.30093 0.009605 0.000474 0.020944
6.06350 7.08673 7.35988 -0.000022 -0.008912 0.018124
7.14160 4.73766 3.97252 -0.014162 -0.005461 -0.009517
2.52575 6.81354 5.41503 0.027515 -0.004668 0.006395
5.74586 9.66032 3.41429 0.015477 -0.002479 0.017539
4.30073 8.63612 3.15997 -0.000504 -0.002840 -0.021293
5.86462 8.18115 2.40984 0.001096 0.004159 -0.023705
5.36745 7.93363 7.46616 -0.002061 0.010884 0.003760
7.04723 7.47847 7.05998 0.018339 0.019247 0.011257
6.15436 6.57654 8.32889 0.006643 -0.002600 -0.000629
7.82771 5.43065 3.46194 -0.030724 0.023744 -0.004621
7.15954 3.76497 3.46149 0.012070 -0.000850 -0.004159
7.45798 4.60676 5.01827 -0.034080 0.005080 0.005639
2.89399 7.57938 6.11813 -0.002155 0.011015 -0.003498
2.08147 5.99027 5.99413 -0.014029 -0.015445 0.027145
1.74614 7.26569 4.78423 0.010604 -0.001986 -0.022225
4.76354 3.96739 3.17120 0.001826 -0.013919 0.010961
-----------------------------------------------------------------------------------
total drift: 0.008440 -0.012168 0.025484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0476647376 eV
energy without entropy= -115.9912972419 energy(sigma->0) = -116.02887557
d Force = 0.5884644E-03[ 0.283E-03, 0.894E-03] d Energy = 0.6602907E-03-0.718E-04
d Force = 0.1485077E+01[ 0.149E+01, 0.148E+01] d Ewald = 0.1485080E+01-0.297E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000660 1 .order -0.000588 -0.000894 -0.000283
(g-gl).g = 0.241E-02 g.g = 0.249E-02 gl.gl = 0.554E-02
g(Force) = 0.249E-02 g(Stress)= 0.000E+00 ortho =-0.333E-03
gamma = 0.43576
trial = 0.38157
opt step = 0.47563 (harmonic = 0.55834) maximal distance =0.00355994
next E = -116.047701 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5442091E-04 (-0.1291583E-02)
number of electron 57.0000063 magnetization
augmentation part 3.0733127 magnetization
free energy = -0.116047720724E+03 energy without entropy= -0.115991353011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2362715E-04 (-0.2839747E-04)
number of electron 57.0000063 magnetization
augmentation part 3.0732346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
1.0526
free energy = -0.116047744351E+03 energy without entropy= -0.115991376658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1027736E-05 (-0.6340577E-06)
number of electron 57.0000063 magnetization
augmentation part 3.0732346 magnetization
free energy = -0.116047743323E+03 energy without entropy= -0.115991375637E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6049 2 -79.7530 3 -79.7923 4 -80.2671 5 -79.7088
6 -58.8428 7 -58.9067 8 -58.9514 9 -58.9487 10 -41.0983
11 -41.1083 12 -41.1231 13 -41.1750 14 -41.1256 15 -41.1516
16 -41.2429 17 -41.1622 18 -41.2213 19 -41.2912 20 -41.1256
21 -41.1798 22 -39.1620
E-fermi : -2.8449 XC(G=0): -2.5472 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2176 2.00000
2 -24.4498 2.00000
3 -24.2665 2.00000
4 -24.1905 2.00000
5 -16.7102 2.00000
6 -16.1089 2.00000
7 -15.9943 2.00000
8 -15.9185 2.00000
9 -12.6008 2.00000
10 -11.4007 2.00000
11 -11.2485 2.00000
12 -11.1869 2.00000
13 -10.3249 2.00000
14 -10.2630 2.00000
15 -10.1084 2.00000
16 -10.0925 2.00000
17 -10.0234 2.00000
18 -9.7893 2.00000
19 -9.7102 2.00000
20 -9.6206 2.00000
21 -7.6225 2.00000
22 -7.1679 2.00000
23 -6.8868 2.00000
24 -6.6173 2.00000
25 -6.3950 2.00000
26 -6.1902 2.00000
27 -6.0409 2.00000
28 -5.6952 2.00000
29 -2.8403 0.96063
30 -0.2329 -0.00000
31 0.7024 -0.00000
32 0.8527 -0.00000
33 0.9991 -0.00000
34 1.0366 -0.00000
35 1.1979 -0.00000
36 1.2314 -0.00000
37 1.8532 -0.00000
38 1.8938 -0.00000
39 2.0797 -0.00000
40 2.1670 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4502 2.00000
3 -24.2670 2.00000
4 -24.1909 2.00000
5 -16.7098 2.00000
6 -16.1089 2.00000
7 -15.9945 2.00000
8 -15.9199 2.00000
9 -12.6003 2.00000
10 -11.4005 2.00000
11 -11.2488 2.00000
12 -11.1871 2.00000
13 -10.3265 2.00000
14 -10.2645 2.00000
15 -10.1094 2.00000
16 -10.0928 2.00000
17 -10.0218 2.00000
18 -9.7895 2.00000
19 -9.7134 2.00000
20 -9.6208 2.00000
21 -7.6247 2.00000
22 -7.1669 2.00000
23 -6.8862 2.00000
24 -6.6178 2.00000
25 -6.3969 2.00000
26 -6.1906 2.00000
27 -6.0416 2.00000
28 -5.6983 2.00000
29 -2.8424 0.97812
30 0.0218 -0.00000
31 0.2085 -0.00000
32 0.7701 -0.00000
33 1.0779 -0.00000
34 1.2989 -0.00000
35 1.3760 -0.00000
36 1.4134 -0.00000
37 1.6120 -0.00000
38 1.6506 -0.00000
39 1.7840 -0.00000
40 2.1377 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4502 2.00000
3 -24.2669 2.00000
4 -24.1910 2.00000
5 -16.7102 2.00000
6 -16.1094 2.00000
7 -15.9945 2.00000
8 -15.9187 2.00000
9 -12.6012 2.00000
10 -11.4014 2.00000
11 -11.2490 2.00000
12 -11.1873 2.00000
13 -10.3235 2.00000
14 -10.2635 2.00000
15 -10.1113 2.00000
16 -10.0932 2.00000
17 -10.0235 2.00000
18 -9.7901 2.00000
19 -9.7108 2.00000
20 -9.6208 2.00000
21 -7.6214 2.00000
22 -7.1695 2.00000
23 -6.8870 2.00000
24 -6.6184 2.00000
25 -6.3961 2.00000
26 -6.1899 2.00000
27 -6.0419 2.00000
28 -5.6962 2.00000
29 -2.8478 1.02424
30 -0.0721 -0.00000
31 0.3088 -0.00000
32 0.8748 -0.00000
33 0.9365 -0.00000
34 1.1922 -0.00000
35 1.2369 -0.00000
36 1.4801 -0.00000
37 1.5725 -0.00000
38 1.6896 -0.00000
39 1.8878 -0.00000
40 2.2639 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4502 2.00000
3 -24.2670 2.00000
4 -24.1910 2.00000
5 -16.7102 2.00000
6 -16.1086 2.00000
7 -15.9953 2.00000
8 -15.9187 2.00000
9 -12.6005 2.00000
10 -11.4009 2.00000
11 -11.2491 2.00000
12 -11.1893 2.00000
13 -10.3257 2.00000
14 -10.2643 2.00000
15 -10.1052 2.00000
16 -10.0934 2.00000
17 -10.0238 2.00000
18 -9.7908 2.00000
19 -9.7107 2.00000
20 -9.6215 2.00000
21 -7.6231 2.00000
22 -7.1684 2.00000
23 -6.8881 2.00000
24 -6.6181 2.00000
25 -6.3959 2.00000
26 -6.1900 2.00000
27 -6.0427 2.00000
28 -5.6955 2.00000
29 -2.8411 0.96712
30 -0.0292 -0.00000
31 0.1691 -0.00000
32 0.8519 -0.00000
33 1.1445 -0.00000
34 1.2139 -0.00000
35 1.3026 -0.00000
36 1.4221 -0.00000
37 1.4953 -0.00000
38 1.6762 -0.00000
39 1.8817 -0.00000
40 2.2111 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4501 2.00000
3 -24.2670 2.00000
4 -24.1909 2.00000
5 -16.7097 2.00000
6 -16.1091 2.00000
7 -15.9945 2.00000
8 -15.9199 2.00000
9 -12.6003 2.00000
10 -11.4008 2.00000
11 -11.2488 2.00000
12 -11.1869 2.00000
13 -10.3244 2.00000
14 -10.2644 2.00000
15 -10.1118 2.00000
16 -10.0928 2.00000
17 -10.0214 2.00000
18 -9.7897 2.00000
19 -9.7135 2.00000
20 -9.6205 2.00000
21 -7.6227 2.00000
22 -7.1679 2.00000
23 -6.8853 2.00000
24 -6.6179 2.00000
25 -6.3975 2.00000
26 -6.1892 2.00000
27 -6.0416 2.00000
28 -5.6982 2.00000
29 -2.8492 1.03568
30 0.2067 -0.00000
31 0.2710 -0.00000
32 0.5657 -0.00000
33 0.7660 -0.00000
34 1.0975 -0.00000
35 1.2884 -0.00000
36 1.4850 -0.00000
37 1.6720 -0.00000
38 1.8507 -0.00000
39 1.9153 -0.00000
40 2.0241 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4501 2.00000
3 -24.2670 2.00000
4 -24.1910 2.00000
5 -16.7100 2.00000
6 -16.1089 2.00000
7 -15.9953 2.00000
8 -15.9187 2.00000
9 -12.6005 2.00000
10 -11.4013 2.00000
11 -11.2491 2.00000
12 -11.1889 2.00000
13 -10.3238 2.00000
14 -10.2643 2.00000
15 -10.1076 2.00000
16 -10.0935 2.00000
17 -10.0235 2.00000
18 -9.7912 2.00000
19 -9.7107 2.00000
20 -9.6209 2.00000
21 -7.6212 2.00000
22 -7.1692 2.00000
23 -6.8874 2.00000
24 -6.6183 2.00000
25 -6.3963 2.00000
26 -6.1883 2.00000
27 -6.0425 2.00000
28 -5.6955 2.00000
29 -2.8477 1.02370
30 0.1278 -0.00000
31 0.2651 -0.00000
32 0.5510 -0.00000
33 0.7579 -0.00000
34 1.0813 -0.00000
35 1.3875 -0.00000
36 1.5258 -0.00000
37 1.7364 -0.00000
38 1.7955 -0.00000
39 1.9102 -0.00000
40 2.1172 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4502 2.00000
3 -24.2669 2.00000
4 -24.1910 2.00000
5 -16.7096 2.00000
6 -16.1084 2.00000
7 -15.9953 2.00000
8 -15.9198 2.00000
9 -12.5996 2.00000
10 -11.4001 2.00000
11 -11.2490 2.00000
12 -11.1888 2.00000
13 -10.3266 2.00000
14 -10.2655 2.00000
15 -10.1056 2.00000
16 -10.0932 2.00000
17 -10.0218 2.00000
18 -9.7904 2.00000
19 -9.7133 2.00000
20 -9.6211 2.00000
21 -7.6248 2.00000
22 -7.1663 2.00000
23 -6.8863 2.00000
24 -6.6180 2.00000
25 -6.3971 2.00000
26 -6.1894 2.00000
27 -6.0422 2.00000
28 -5.6976 2.00000
29 -2.8425 0.97923
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31 0.2857 -0.00000
32 0.4615 -0.00000
33 0.6886 -0.00000
34 1.0471 -0.00000
35 1.4092 -0.00000
36 1.5721 -0.00000
37 1.8036 -0.00000
38 1.8502 -0.00000
39 1.9923 -0.00000
40 2.1765 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4499 2.00000
3 -24.2666 2.00000
4 -24.1905 2.00000
5 -16.7093 2.00000
6 -16.1084 2.00000
7 -15.9951 2.00000
8 -15.9197 2.00000
9 -12.5993 2.00000
10 -11.4002 2.00000
11 -11.2487 2.00000
12 -11.1882 2.00000
13 -10.3243 2.00000
14 -10.2650 2.00000
15 -10.1075 2.00000
16 -10.0929 2.00000
17 -10.0212 2.00000
18 -9.7904 2.00000
19 -9.7129 2.00000
20 -9.6204 2.00000
21 -7.6223 2.00000
22 -7.1667 2.00000
23 -6.8851 2.00000
24 -6.6172 2.00000
25 -6.3966 2.00000
26 -6.1872 2.00000
27 -6.0415 2.00000
28 -5.6966 2.00000
29 -2.8486 1.03127
30 0.4005 -0.00000
31 0.4259 -0.00000
32 0.4884 -0.00000
33 0.6990 -0.00000
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35 0.9342 -0.00000
36 1.2293 -0.00000
37 1.3561 -0.00000
38 2.0474 -0.00000
39 2.2527 -0.00000
40 2.3141 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.011 -0.006 0.001
27.366 38.195 -0.008 -0.005 0.001 -0.015 -0.009 0.002
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.009 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.889 -6.852 -0.039 0.080 -0.069 0.009 -0.035 0.024
-6.852 3.826 0.069 -0.029 0.040 -0.016 0.016 -0.013
-0.039 0.069 5.866 0.047 0.183 -1.925 -0.029 -0.083
0.080 -0.029 0.047 5.862 0.329 -0.029 -1.923 -0.141
-0.069 0.040 0.183 0.329 5.917 -0.083 -0.141 -1.926
0.009 -0.016 -1.925 -0.029 -0.083 0.656 0.013 0.033
-0.035 0.016 -0.029 -1.923 -0.141 0.013 0.656 0.056
0.024 -0.013 -0.083 -0.141 -1.926 0.033 0.056 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.69751 385.04059 618.61797 -221.51393 95.57905 -12.35942
Hartree 1475.59225 1188.87890 1349.57265 -154.72968 59.89140 -22.61528
E(xc) -233.52401 -233.69681 -233.58282 -0.06938 0.22357 0.12537
Local -2876.28234 -2203.04548 -2588.29258 369.13640 -148.89169 38.42045
n-local -116.04995 -119.59173 -117.80537 -1.88732 0.86287 0.35969
augment 21.84605 22.78232 22.12690 0.54948 -0.51575 -0.25801
Kinetic 929.56250 943.55865 933.60395 8.60998 -7.02491 -3.60317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9104524 -3.8260319 -3.5117756 0.0955603 0.1245304 0.0696380
in kB -6.2652382 -6.1299816 -5.6264872 0.1531045 0.1995198 0.1115724
external PRESSURE = -6.0072357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.793E+01 0.193E+02 0.428E+01 -.820E+01 -.171E+02 -.293E+01 0.210E+00 -.221E+01 -.134E+01 0.204E-02 -.294E-03 0.179E-02
-.140E+03 -.194E+03 -.305E+02 0.162E+03 0.205E+03 0.544E+02 -.217E+02 -.112E+02 -.239E+02 0.913E-02 -.169E-01 0.237E-02
-.166E+02 0.165E+03 -.190E+03 0.126E+02 -.198E+03 0.198E+03 0.401E+01 0.325E+02 -.741E+01 0.249E-02 0.153E-02 -.180E-02
0.279E+02 0.161E+03 0.169E+03 -.491E+02 -.170E+03 -.189E+03 0.213E+02 0.920E+01 0.201E+02 -.285E-02 -.537E-02 0.156E-01
0.189E+03 0.950E+02 0.133E+03 -.195E+03 -.113E+03 -.162E+03 0.633E+01 0.175E+02 0.295E+02 0.151E-01 -.195E-02 0.136E-01
0.117E+02 -.155E+03 0.160E+03 -.133E+02 0.159E+03 -.165E+03 0.167E+01 -.382E+01 0.557E+01 0.206E-03 -.134E-02 0.533E-02
-.758E+02 -.922E+02 -.185E+03 0.783E+02 0.967E+02 0.190E+03 -.251E+01 -.455E+01 -.476E+01 0.832E-03 0.210E-02 -.861E-03
-.183E+03 0.114E+03 0.386E+02 0.190E+03 -.117E+03 -.384E+02 -.696E+01 0.296E+01 -.251E+00 0.137E-02 -.327E-02 -.570E-03
0.191E+03 -.468E+02 -.852E+02 -.197E+03 0.488E+02 0.891E+02 0.535E+01 -.203E+01 -.387E+01 0.120E-02 0.469E-03 -.283E-02
-.198E+02 -.748E+02 0.117E+02 0.216E+02 0.801E+02 -.111E+02 -.181E+01 -.538E+01 -.567E+00 -.673E-05 0.388E-03 0.957E-03
0.634E+02 -.304E+02 0.346E+02 -.690E+02 0.305E+02 -.353E+02 0.558E+01 -.835E-01 0.757E+00 -.360E-03 0.278E-04 0.118E-02
-.277E+02 -.224E-01 0.727E+02 0.301E+02 -.221E+01 -.773E+02 -.239E+01 0.223E+01 0.455E+01 0.177E-03 -.435E-03 -.445E-04
0.293E+02 -.622E+02 -.380E+02 -.328E+02 0.665E+02 0.386E+02 0.350E+01 -.435E+01 -.579E+00 0.882E-03 -.426E-03 -.336E-03
-.703E+02 -.344E+02 -.140E+02 0.754E+02 0.365E+02 0.125E+02 -.503E+01 -.204E+01 0.152E+01 -.914E-03 -.695E-04 -.601E-04
-.142E+02 0.205E+02 -.729E+02 0.147E+02 -.231E+02 0.779E+02 -.470E+00 0.263E+01 -.502E+01 0.311E-04 0.772E-03 -.401E-03
-.641E+02 -.207E+02 0.387E+02 0.676E+02 0.242E+02 -.414E+02 -.355E+01 -.351E+01 0.262E+01 -.113E-03 -.775E-03 -.373E-03
-.233E+02 0.687E+02 0.350E+02 0.234E+02 -.737E+02 -.376E+02 -.870E-01 0.507E+01 0.266E+01 -.473E-04 -.110E-03 -.501E-04
-.474E+02 0.319E+02 -.517E+02 0.490E+02 -.326E+02 0.570E+02 -.165E+01 0.713E+00 -.538E+01 0.312E-03 -.564E-03 -.269E-03
0.167E+02 -.531E+02 -.529E+02 -.149E+02 0.570E+02 0.565E+02 -.177E+01 -.388E+01 -.358E+01 0.351E-03 0.273E-03 -.125E-03
0.492E+02 0.445E+02 -.436E+02 -.515E+02 -.487E+02 0.466E+02 0.229E+01 0.424E+01 -.297E+01 -.394E-03 -.508E-03 -.143E-03
0.644E+02 -.316E+02 0.275E+02 -.684E+02 0.339E+02 -.308E+02 0.402E+01 -.231E+01 0.323E+01 0.245E-03 0.166E-04 -.462E-03
0.250E+02 0.426E+02 0.293E+02 -.250E+02 -.426E+02 -.293E+02 0.679E-01 -.154E-01 0.174E-01 0.345E-03 -.129E-03 0.945E-05
-----------------------------------------------------------------------------------------------
-.642E+01 -.317E+02 -.109E+02 -.711E-14 0.711E-14 0.711E-14 0.639E+01 0.317E+02 0.109E+02 0.300E-01 -.265E-01 0.325E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16139 6.41360 4.85870 -0.054230 0.038539 0.009541
5.75522 7.90032 4.48169 -0.007484 0.015219 -0.002222
5.58632 6.12930 6.41186 -0.003531 -0.016242 -0.009595
5.78850 5.21789 3.89430 0.014395 -0.021225 -0.020006
3.55672 6.30231 4.57108 0.031010 -0.022869 -0.019418
5.39342 8.62603 3.30033 0.015467 0.000870 0.026228
6.06345 7.08633 7.35975 0.005379 -0.006830 0.030168
7.14152 4.73797 3.97269 -0.011526 -0.001547 -0.007724
2.52567 6.81336 5.41573 0.027990 0.001541 -0.014195
5.74613 9.66028 3.41377 0.014501 -0.002782 0.015726
4.30104 8.63606 3.15905 -0.004367 -0.002554 -0.022445
5.86513 8.18093 2.40972 0.002464 0.002491 -0.025389
5.36733 7.93337 7.46650 0.001435 0.006382 0.003424
7.04748 7.47828 7.06014 0.012179 0.015905 0.012638
6.15440 6.57577 8.32883 0.006355 0.000043 -0.005344
7.82772 5.43112 3.46231 -0.030038 0.021303 -0.001947
7.15974 3.76534 3.46161 0.012828 -0.001948 -0.003145
7.45738 4.60714 5.01872 -0.034300 0.005077 0.002667
2.89405 7.57942 6.11831 0.000484 0.011318 0.000798
2.08167 5.99014 5.99452 -0.015801 -0.022373 0.033390
1.74588 7.26564 4.78477 0.014644 -0.005941 -0.014740
4.76354 3.96706 3.17148 0.002145 -0.014376 0.011591
-----------------------------------------------------------------------------------
total drift: 0.000436 -0.001465 0.011458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0477433229 eV
energy without entropy= -115.9913756366 energy(sigma->0) = -116.02895409
d Force = 0.6624766E-04[ 0.627E-04, 0.698E-04] d Energy = 0.7858539E-04-0.123E-04
d Force = 0.3673136E+00[ 0.368E+00, 0.367E+00] d Ewald = 0.3673137E+00-0.423E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2126837E-04 (-0.4982817E-02)
number of electron 57.0000058 magnetization
augmentation part 3.0727554 magnetization
free energy = -0.116047723082E+03 energy without entropy= -0.115991354957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8000046E-04 (-0.9817662E-04)
number of electron 57.0000058 magnetization
augmentation part 3.0726800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
1.0578
free energy = -0.116047803083E+03 energy without entropy= -0.115991434989E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5968891E-05 (-0.2143814E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0726800 magnetization
free energy = -0.116047797114E+03 energy without entropy= -0.115991429046E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6076 2 -79.7523 3 -79.7948 4 -80.2676 5 -79.7057
6 -58.8427 7 -58.9077 8 -58.9510 9 -58.9481 10 -41.0985
11 -41.1115 12 -41.1270 13 -41.1705 14 -41.1204 15 -41.1465
16 -41.2414 17 -41.1619 18 -41.2198 19 -41.2952 20 -41.1333
21 -41.1734 22 -39.1621
E-fermi : -2.8460 XC(G=0): -2.5462 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4505 2.00000
3 -24.2637 2.00000
4 -24.1881 2.00000
5 -16.7075 2.00000
6 -16.1072 2.00000
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12 -11.1861 2.00000
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34 1.0363 -0.00000
35 1.1986 -0.00000
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37 1.8539 -0.00000
38 1.8944 -0.00000
39 2.0821 -0.00000
40 2.1653 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4509 2.00000
3 -24.2642 2.00000
4 -24.1885 2.00000
5 -16.7072 2.00000
6 -16.1072 2.00000
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25 -6.3960 2.00000
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28 -5.6982 2.00000
29 -2.8434 0.97822
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39 1.7839 -0.00000
40 2.1378 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4509 2.00000
3 -24.2642 2.00000
4 -24.1885 2.00000
5 -16.7076 2.00000
6 -16.1077 2.00000
7 -15.9938 2.00000
8 -15.9175 2.00000
9 -12.6002 2.00000
10 -11.3997 2.00000
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12 -11.1865 2.00000
13 -10.3231 2.00000
14 -10.2636 2.00000
15 -10.1106 2.00000
16 -10.0923 2.00000
17 -10.0212 2.00000
18 -9.7919 2.00000
19 -9.7077 2.00000
20 -9.6191 2.00000
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24 -6.6174 2.00000
25 -6.3952 2.00000
26 -6.1909 2.00000
27 -6.0422 2.00000
28 -5.6962 2.00000
29 -2.8488 1.02413
30 -0.0722 -0.00000
31 0.3103 -0.00000
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33 0.9362 -0.00000
34 1.1917 -0.00000
35 1.2367 -0.00000
36 1.4807 -0.00000
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38 1.6903 -0.00000
39 1.8892 -0.00000
40 2.2646 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2163 2.00000
2 -24.4509 2.00000
3 -24.2643 2.00000
4 -24.1885 2.00000
5 -16.7076 2.00000
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9 -12.5994 2.00000
10 -11.3992 2.00000
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13 -10.3252 2.00000
14 -10.2644 2.00000
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19 -9.7076 2.00000
20 -9.6198 2.00000
21 -7.6227 2.00000
22 -7.1688 2.00000
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24 -6.6171 2.00000
25 -6.3951 2.00000
26 -6.1910 2.00000
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36 1.4220 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4509 2.00000
3 -24.2643 2.00000
4 -24.1884 2.00000
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25 -6.3966 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2163 2.00000
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3 -24.2642 2.00000
4 -24.1885 2.00000
5 -16.7074 2.00000
6 -16.1071 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2164 2.00000
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3 -24.2642 2.00000
4 -24.1885 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2160 2.00000
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3 -24.2639 2.00000
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23 -6.8845 2.00000
24 -6.6162 2.00000
25 -6.3958 2.00000
26 -6.1882 2.00000
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36 1.2303 -0.00000
37 1.3576 -0.00000
38 2.0471 -0.00000
39 2.2528 -0.00000
40 2.3126 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.011 -0.006 0.001
27.366 38.195 -0.008 -0.005 0.001 -0.015 -0.008 0.002
-0.006 -0.008 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.867 -6.839 -0.038 0.080 -0.065 0.008 -0.035 0.023
-6.839 3.818 0.069 -0.030 0.037 -0.015 0.016 -0.012
-0.038 0.069 5.859 0.047 0.183 -1.923 -0.029 -0.083
0.080 -0.030 0.047 5.855 0.328 -0.029 -1.921 -0.141
-0.065 0.037 0.183 0.328 5.905 -0.083 -0.140 -1.922
0.008 -0.015 -1.923 -0.029 -0.083 0.655 0.013 0.033
-0.035 0.016 -0.029 -1.921 -0.140 0.013 0.655 0.056
0.023 -0.012 -0.083 -0.141 -1.922 0.033 0.056 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.92297 384.30992 619.38709 -221.19404 95.45925 -12.37181
Hartree 1475.14387 1188.19761 1349.98895 -154.60729 59.73007 -22.67742
E(xc) -233.51441 -233.68665 -233.57112 -0.06865 0.22381 0.12569
Local -2875.12360 -2201.63606 -2589.42283 368.73911 -148.58727 38.50370
n-local -116.05446 -119.58883 -117.78670 -1.88466 0.85912 0.35519
augment 21.84704 22.78103 22.11918 0.54738 -0.51634 -0.25845
Kinetic 929.57824 943.52162 933.46775 8.57040 -7.03052 -3.60912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9528092 -3.8538326 -3.5701462 0.1022516 0.1381176 0.0677776
in kB -6.3331014 -6.1745233 -5.7200072 0.1638251 0.2212888 0.1085918
external PRESSURE = -6.0758773 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.799E+01 0.193E+02 0.427E+01 -.826E+01 -.171E+02 -.294E+01 0.198E+00 -.221E+01 -.133E+01 0.217E-02 0.558E-04 0.291E-02
-.140E+03 -.194E+03 -.307E+02 0.161E+03 0.205E+03 0.546E+02 -.216E+02 -.113E+02 -.239E+02 0.145E-01 -.305E-01 0.298E-02
-.165E+02 0.166E+03 -.190E+03 0.125E+02 -.198E+03 0.198E+03 0.403E+01 0.326E+02 -.738E+01 0.213E-02 0.465E-02 -.480E-02
0.279E+02 0.161E+03 0.169E+03 -.492E+02 -.170E+03 -.189E+03 0.213E+02 0.917E+01 0.202E+02 -.764E-02 -.100E-01 0.300E-01
0.189E+03 0.949E+02 0.133E+03 -.195E+03 -.112E+03 -.162E+03 0.638E+01 0.175E+02 0.295E+02 0.284E-01 -.171E-02 0.267E-01
0.116E+02 -.155E+03 0.160E+03 -.133E+02 0.159E+03 -.165E+03 0.167E+01 -.382E+01 0.558E+01 -.175E-02 -.155E-02 0.101E-01
-.759E+02 -.922E+02 -.185E+03 0.784E+02 0.967E+02 0.190E+03 -.250E+01 -.455E+01 -.476E+01 0.578E-03 0.549E-02 -.193E-02
-.183E+03 0.115E+03 0.384E+02 0.190E+03 -.117E+03 -.382E+02 -.695E+01 0.296E+01 -.260E+00 0.168E-02 -.577E-02 -.149E-02
0.191E+03 -.467E+02 -.854E+02 -.196E+03 0.487E+02 0.892E+02 0.534E+01 -.201E+01 -.389E+01 0.156E-02 0.250E-02 -.605E-02
-.198E+02 -.748E+02 0.117E+02 0.216E+02 0.801E+02 -.111E+02 -.181E+01 -.538E+01 -.569E+00 -.373E-03 0.622E-03 0.193E-02
0.635E+02 -.304E+02 0.346E+02 -.691E+02 0.305E+02 -.354E+02 0.558E+01 -.823E-01 0.760E+00 -.912E-03 0.618E-04 0.239E-02
-.278E+02 0.135E-01 0.727E+02 0.302E+02 -.225E+01 -.773E+02 -.240E+01 0.224E+01 0.455E+01 0.273E-04 -.717E-03 0.225E-04
0.293E+02 -.621E+02 -.381E+02 -.328E+02 0.665E+02 0.386E+02 0.349E+01 -.434E+01 -.583E+00 0.139E-02 -.531E-03 -.746E-03
-.703E+02 -.344E+02 -.140E+02 0.753E+02 0.364E+02 0.125E+02 -.503E+01 -.204E+01 0.152E+01 -.179E-02 0.212E-03 -.136E-03
-.143E+02 0.205E+02 -.728E+02 0.147E+02 -.232E+02 0.778E+02 -.470E+00 0.263E+01 -.502E+01 -.116E-03 0.174E-02 -.734E-03
-.641E+02 -.207E+02 0.387E+02 0.676E+02 0.242E+02 -.413E+02 -.355E+01 -.351E+01 0.262E+01 -.203E-03 -.134E-02 -.640E-03
-.234E+02 0.687E+02 0.350E+02 0.235E+02 -.737E+02 -.376E+02 -.896E-01 0.507E+01 0.266E+01 -.181E-03 -.116E-03 0.351E-04
-.473E+02 0.319E+02 -.517E+02 0.489E+02 -.326E+02 0.570E+02 -.164E+01 0.712E+00 -.538E+01 0.574E-03 -.103E-02 -.661E-03
0.166E+02 -.531E+02 -.529E+02 -.149E+02 0.570E+02 0.565E+02 -.177E+01 -.389E+01 -.358E+01 0.612E-03 0.820E-03 -.462E-03
0.492E+02 0.445E+02 -.436E+02 -.515E+02 -.488E+02 0.466E+02 0.229E+01 0.425E+01 -.297E+01 -.740E-03 -.751E-03 -.448E-03
0.644E+02 -.316E+02 0.275E+02 -.683E+02 0.339E+02 -.307E+02 0.401E+01 -.231E+01 0.323E+01 0.619E-03 0.233E-03 -.906E-03
0.250E+02 0.426E+02 0.293E+02 -.250E+02 -.426E+02 -.293E+02 0.679E-01 -.155E-01 0.175E-01 0.400E-03 -.123E-03 0.236E-03
-----------------------------------------------------------------------------------------------
-.653E+01 -.316E+02 -.110E+02 -.782E-13 -.242E-12 -.355E-14 0.649E+01 0.316E+02 0.110E+02 0.409E-01 -.378E-01 0.582E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.16126 6.41400 4.85825 -0.066001 0.035856 0.007763
5.75448 7.90142 4.48175 -0.010973 0.005020 -0.004550
5.58619 6.12908 6.41173 -0.009949 -0.019567 -0.031794
5.78879 5.21862 3.89299 -0.000393 -0.011038 -0.009575
3.55593 6.30235 4.57017 0.042205 -0.017571 0.001469
5.39362 8.62609 3.29911 0.026156 0.003177 0.040929
6.06335 7.08553 7.35949 0.015835 0.004217 0.051678
7.14137 4.73859 3.97303 -0.001673 0.002219 -0.006567
2.52553 6.81299 5.41714 0.028197 0.016979 -0.059265
5.74667 9.66022 3.41273 0.011962 -0.002245 0.012131
4.30166 8.63594 3.15722 -0.013524 -0.001299 -0.024799
5.86616 8.18050 2.40947 0.004948 -0.000732 -0.029843
5.36709 7.93285 7.46719 0.008762 -0.002020 0.001050
7.04798 7.47790 7.06048 -0.002177 0.010411 0.014108
6.15448 6.57422 8.32871 0.005183 0.007909 -0.017046
7.82774 5.43206 3.46304 -0.028702 0.017069 0.001424
7.16014 3.76608 3.46185 0.014023 -0.004117 -0.003080
7.45616 4.60789 5.01962 -0.034742 0.005288 -0.004483
2.89416 7.57950 6.11866 0.005262 0.012602 0.007053
2.08207 5.98988 5.99531 -0.019737 -0.034949 0.043532
1.74536 7.26554 4.78587 0.022902 -0.013055 -0.001716
4.76353 3.96642 3.17204 0.002435 -0.014155 0.011580
-----------------------------------------------------------------------------------
total drift: 0.000068 -0.001940 0.016431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0477971139 eV
energy without entropy= -115.9914290459 energy(sigma->0) = -116.02900776
d Force = 0.5835596E-04[-0.875E-05, 0.125E-03] d Energy = 0.5379094E-04 0.457E-05
d Force = 0.7360943E+00[ 0.737E+00, 0.735E+00] d Ewald = 0.7360946E+00-0.300E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2377137E-03 (-0.9968759E-02)
number of electron 57.0000052 magnetization
augmentation part 3.0718330 magnetization
free energy = -0.116048040796E+03 energy without entropy= -0.115991672324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1780197E-03 (-0.2261945E-03)
number of electron 57.0000052 magnetization
augmentation part 3.0719359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
1.0541
free energy = -0.116048218816E+03 energy without entropy= -0.115991850333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1401862E-04 (-0.6751021E-05)
number of electron 57.0000052 magnetization
augmentation part 3.0719242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
0.9837 2.1142
free energy = -0.116048204798E+03 energy without entropy= -0.115991836356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1481342E-05 (-0.3591883E-05)
number of electron 57.0000052 magnetization
augmentation part 3.0719242 magnetization
free energy = -0.116048203316E+03 energy without entropy= -0.115991834881E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6122 2 -79.7579 3 -79.7961 4 -80.2588 5 -79.7115
6 -58.8432 7 -58.9128 8 -58.9455 9 -58.9560 10 -41.1000
11 -41.1066 12 -41.1178 13 -41.1714 14 -41.1187 15 -41.1550
16 -41.2377 17 -41.1603 18 -41.2141 19 -41.2976 20 -41.1232
21 -41.1789 22 -39.1580
E-fermi : -2.8431 XC(G=0): -2.5460 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4461 2.00000
3 -24.2632 2.00000
4 -24.1928 2.00000
5 -16.7046 2.00000
6 -16.1065 2.00000
7 -15.9930 2.00000
8 -15.9151 2.00000
9 -12.5983 2.00000
10 -11.3964 2.00000
11 -11.2452 2.00000
12 -11.1861 2.00000
13 -10.3221 2.00000
14 -10.2613 2.00000
15 -10.1086 2.00000
16 -10.0886 2.00000
17 -10.0201 2.00000
18 -9.7881 2.00000
19 -9.7057 2.00000
20 -9.6213 2.00000
21 -7.6164 2.00000
22 -7.1716 2.00000
23 -6.8849 2.00000
24 -6.6216 2.00000
25 -6.3898 2.00000
26 -6.1942 2.00000
27 -6.0461 2.00000
28 -5.6980 2.00000
29 -2.8385 0.96086
30 -0.2332 -0.00000
31 0.7007 -0.00000
32 0.8514 -0.00000
33 0.9972 -0.00000
34 1.0349 -0.00000
35 1.1987 -0.00000
36 1.2325 -0.00000
37 1.8528 -0.00000
38 1.8926 -0.00000
39 2.0846 -0.00000
40 2.1627 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4465 2.00000
3 -24.2637 2.00000
4 -24.1933 2.00000
5 -16.7043 2.00000
6 -16.1065 2.00000
7 -15.9932 2.00000
8 -15.9165 2.00000
9 -12.5979 2.00000
10 -11.3963 2.00000
11 -11.2455 2.00000
12 -11.1862 2.00000
13 -10.3238 2.00000
14 -10.2628 2.00000
15 -10.1096 2.00000
16 -10.0888 2.00000
17 -10.0185 2.00000
18 -9.7882 2.00000
19 -9.7089 2.00000
20 -9.6216 2.00000
21 -7.6186 2.00000
22 -7.1705 2.00000
23 -6.8843 2.00000
24 -6.6222 2.00000
25 -6.3917 2.00000
26 -6.1947 2.00000
27 -6.0468 2.00000
28 -5.7011 2.00000
29 -2.8406 0.97837
30 0.0239 -0.00000
31 0.2056 -0.00000
32 0.7667 -0.00000
33 1.0767 -0.00000
34 1.2990 -0.00000
35 1.3756 -0.00000
36 1.4108 -0.00000
37 1.6125 -0.00000
38 1.6522 -0.00000
39 1.7842 -0.00000
40 2.1359 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4465 2.00000
3 -24.2637 2.00000
4 -24.1933 2.00000
5 -16.7047 2.00000
6 -16.1070 2.00000
7 -15.9932 2.00000
8 -15.9153 2.00000
9 -12.5987 2.00000
10 -11.3972 2.00000
11 -11.2457 2.00000
12 -11.1864 2.00000
13 -10.3208 2.00000
14 -10.2618 2.00000
15 -10.1115 2.00000
16 -10.0892 2.00000
17 -10.0203 2.00000
18 -9.7889 2.00000
19 -9.7063 2.00000
20 -9.6216 2.00000
21 -7.6152 2.00000
22 -7.1732 2.00000
23 -6.8851 2.00000
24 -6.6227 2.00000
25 -6.3909 2.00000
26 -6.1940 2.00000
27 -6.0471 2.00000
28 -5.6990 2.00000
29 -2.8460 1.02403
30 -0.0746 -0.00000
31 0.3134 -0.00000
32 0.8686 -0.00000
33 0.9345 -0.00000
34 1.1911 -0.00000
35 1.2352 -0.00000
36 1.4812 -0.00000
37 1.5731 -0.00000
38 1.6912 -0.00000
39 1.8913 -0.00000
40 2.2624 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4465 2.00000
3 -24.2637 2.00000
4 -24.1933 2.00000
5 -16.7047 2.00000
6 -16.1062 2.00000
7 -15.9940 2.00000
8 -15.9153 2.00000
9 -12.5980 2.00000
10 -11.3967 2.00000
11 -11.2459 2.00000
12 -11.1884 2.00000
13 -10.3229 2.00000
14 -10.2627 2.00000
15 -10.1054 2.00000
16 -10.0895 2.00000
17 -10.0205 2.00000
18 -9.7895 2.00000
19 -9.7062 2.00000
20 -9.6222 2.00000
21 -7.6170 2.00000
22 -7.1721 2.00000
23 -6.8861 2.00000
24 -6.6224 2.00000
25 -6.3908 2.00000
26 -6.1940 2.00000
27 -6.0480 2.00000
28 -5.6983 2.00000
29 -2.8393 0.96731
30 -0.0316 -0.00000
31 0.1700 -0.00000
32 0.8493 -0.00000
33 1.1448 -0.00000
34 1.2131 -0.00000
35 1.3041 -0.00000
36 1.4202 -0.00000
37 1.4952 -0.00000
38 1.6789 -0.00000
39 1.8810 -0.00000
40 2.2099 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4465 2.00000
3 -24.2638 2.00000
4 -24.1932 2.00000
5 -16.7042 2.00000
6 -16.1067 2.00000
7 -15.9932 2.00000
8 -15.9165 2.00000
9 -12.5979 2.00000
10 -11.3966 2.00000
11 -11.2456 2.00000
12 -11.1860 2.00000
13 -10.3217 2.00000
14 -10.2627 2.00000
15 -10.1119 2.00000
16 -10.0888 2.00000
17 -10.0181 2.00000
18 -9.7885 2.00000
19 -9.7090 2.00000
20 -9.6213 2.00000
21 -7.6166 2.00000
22 -7.1715 2.00000
23 -6.8834 2.00000
24 -6.6223 2.00000
25 -6.3923 2.00000
26 -6.1933 2.00000
27 -6.0468 2.00000
28 -5.7010 2.00000
29 -2.8473 1.03547
30 0.2063 -0.00000
31 0.2697 -0.00000
32 0.5678 -0.00000
33 0.7638 -0.00000
34 1.0956 -0.00000
35 1.2853 -0.00000
36 1.4820 -0.00000
37 1.6720 -0.00000
38 1.8491 -0.00000
39 1.9170 -0.00000
40 2.0249 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4464 2.00000
3 -24.2637 2.00000
4 -24.1933 2.00000
5 -16.7045 2.00000
6 -16.1065 2.00000
7 -15.9940 2.00000
8 -15.9153 2.00000
9 -12.5981 2.00000
10 -11.3971 2.00000
11 -11.2459 2.00000
12 -11.1880 2.00000
13 -10.3210 2.00000
14 -10.2627 2.00000
15 -10.1078 2.00000
16 -10.0896 2.00000
17 -10.0202 2.00000
18 -9.7899 2.00000
19 -9.7061 2.00000
20 -9.6217 2.00000
21 -7.6150 2.00000
22 -7.1730 2.00000
23 -6.8855 2.00000
24 -6.6226 2.00000
25 -6.3911 2.00000
26 -6.1923 2.00000
27 -6.0478 2.00000
28 -5.6983 2.00000
29 -2.8459 1.02348
30 0.1239 -0.00000
31 0.2637 -0.00000
32 0.5531 -0.00000
33 0.7642 -0.00000
34 1.0768 -0.00000
35 1.3866 -0.00000
36 1.5201 -0.00000
37 1.7362 -0.00000
38 1.7967 -0.00000
39 1.9111 -0.00000
40 2.1159 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4465 2.00000
3 -24.2636 2.00000
4 -24.1933 2.00000
5 -16.7041 2.00000
6 -16.1060 2.00000
7 -15.9940 2.00000
8 -15.9164 2.00000
9 -12.5971 2.00000
10 -11.3959 2.00000
11 -11.2458 2.00000
12 -11.1878 2.00000
13 -10.3238 2.00000
14 -10.2638 2.00000
15 -10.1058 2.00000
16 -10.0892 2.00000
17 -10.0186 2.00000
18 -9.7891 2.00000
19 -9.7089 2.00000
20 -9.6219 2.00000
21 -7.6187 2.00000
22 -7.1700 2.00000
23 -6.8844 2.00000
24 -6.6223 2.00000
25 -6.3919 2.00000
26 -6.1934 2.00000
27 -6.0475 2.00000
28 -5.7004 2.00000
29 -2.8407 0.97946
30 0.2444 -0.00000
31 0.2842 -0.00000
32 0.4599 -0.00000
33 0.6858 -0.00000
34 1.0475 -0.00000
35 1.4079 -0.00000
36 1.5724 -0.00000
37 1.8081 -0.00000
38 1.8519 -0.00000
39 1.9941 -0.00000
40 2.1739 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2132 2.00000
2 -24.4462 2.00000
3 -24.2633 2.00000
4 -24.1929 2.00000
5 -16.7038 2.00000
6 -16.1060 2.00000
7 -15.9938 2.00000
8 -15.9163 2.00000
9 -12.5969 2.00000
10 -11.3960 2.00000
11 -11.2455 2.00000
12 -11.1872 2.00000
13 -10.3216 2.00000
14 -10.2633 2.00000
15 -10.1077 2.00000
16 -10.0889 2.00000
17 -10.0179 2.00000
18 -9.7891 2.00000
19 -9.7084 2.00000
20 -9.6212 2.00000
21 -7.6163 2.00000
22 -7.1703 2.00000
23 -6.8833 2.00000
24 -6.6216 2.00000
25 -6.3914 2.00000
26 -6.1913 2.00000
27 -6.0467 2.00000
28 -5.6994 2.00000
29 -2.8468 1.03103
30 0.3993 -0.00000
31 0.4247 -0.00000
32 0.4859 -0.00000
33 0.6972 -0.00000
34 0.8729 -0.00000
35 0.9342 -0.00000
36 1.2316 -0.00000
37 1.3591 -0.00000
38 2.0466 -0.00000
39 2.2500 -0.00000
40 2.3114 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.011 -0.006 0.001
27.366 38.196 -0.008 -0.004 0.001 -0.015 -0.008 0.002
-0.006 -0.008 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.850 -6.828 -0.028 0.086 -0.084 0.005 -0.037 0.030
-6.828 3.813 0.062 -0.033 0.048 -0.013 0.017 -0.016
-0.028 0.062 5.842 0.036 0.190 -1.916 -0.025 -0.085
0.086 -0.033 0.036 5.840 0.337 -0.025 -1.915 -0.144
-0.084 0.048 0.190 0.337 5.912 -0.085 -0.143 -1.924
0.005 -0.013 -1.916 -0.025 -0.085 0.653 0.011 0.034
-0.037 0.017 -0.025 -1.915 -0.143 0.011 0.653 0.057
0.030 -0.016 -0.085 -0.144 -1.924 0.034 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.29049 383.28711 620.18301 -220.78814 94.63083 -12.14822
Hartree 1474.41335 1187.65037 1350.45503 -154.45643 59.43859 -22.75386
E(xc) -233.49947 -233.66783 -233.55076 -0.06896 0.22365 0.12482
Local -2873.80119 -2200.13107 -2590.62683 368.21121 -147.53644 38.41510
n-local -115.99049 -119.58315 -117.76190 -1.85381 0.84129 0.37158
augment 21.84379 22.77880 22.11104 0.54358 -0.51413 -0.26078
Kinetic 929.55572 943.44447 933.28126 8.50322 -7.00978 -3.63228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9402647 -3.9737647 -3.6616220 0.0906684 0.0740132 0.1163722
in kB -6.3130028 -6.3666756 -5.8665678 0.1452668 0.1185823 0.1864489
external PRESSURE = -6.1820821 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.785E+01 0.192E+02 0.430E+01 -.814E+01 -.170E+02 -.296E+01 0.300E+00 -.224E+01 -.135E+01 -.484E-02 -.145E-03 0.260E-03
-.139E+03 -.194E+03 -.312E+02 0.161E+03 0.205E+03 0.552E+02 -.216E+02 -.113E+02 -.240E+02 -.107E-02 0.265E-02 0.206E-02
-.166E+02 0.165E+03 -.190E+03 0.126E+02 -.198E+03 0.197E+03 0.399E+01 0.326E+02 -.737E+01 -.297E-02 -.160E-02 0.278E-02
0.280E+02 0.160E+03 0.169E+03 -.493E+02 -.170E+03 -.189E+03 0.213E+02 0.910E+01 0.202E+02 0.318E-03 0.105E-02 -.237E-02
0.189E+03 0.949E+02 0.133E+03 -.196E+03 -.112E+03 -.163E+03 0.647E+01 0.175E+02 0.296E+02 0.272E-02 -.178E-02 -.478E-02
0.115E+02 -.155E+03 0.160E+03 -.131E+02 0.159E+03 -.165E+03 0.165E+01 -.382E+01 0.558E+01 -.453E-03 -.163E-03 -.312E-03
-.758E+02 -.920E+02 -.185E+03 0.784E+02 0.965E+02 0.190E+03 -.250E+01 -.453E+01 -.478E+01 0.245E-03 0.104E-02 0.392E-02
-.183E+03 0.115E+03 0.382E+02 0.190E+03 -.118E+03 -.379E+02 -.695E+01 0.295E+01 -.276E+00 -.196E-02 0.217E-02 0.138E-03
0.191E+03 -.465E+02 -.855E+02 -.196E+03 0.485E+02 0.894E+02 0.533E+01 -.203E+01 -.389E+01 0.264E-02 -.642E-03 -.132E-02
-.198E+02 -.748E+02 0.118E+02 0.216E+02 0.802E+02 -.112E+02 -.181E+01 -.539E+01 -.567E+00 -.397E-05 -.135E-03 0.158E-03
0.634E+02 -.303E+02 0.347E+02 -.690E+02 0.304E+02 -.355E+02 0.557E+01 -.798E-01 0.772E+00 -.482E-03 -.322E-03 0.395E-03
-.278E+02 0.344E-01 0.726E+02 0.302E+02 -.226E+01 -.772E+02 -.239E+01 0.223E+01 0.454E+01 -.197E-03 0.120E-03 -.269E-03
0.293E+02 -.621E+02 -.381E+02 -.328E+02 0.664E+02 0.386E+02 0.349E+01 -.434E+01 -.583E+00 -.375E-03 0.218E-03 0.368E-03
-.702E+02 -.344E+02 -.140E+02 0.752E+02 0.364E+02 0.125E+02 -.502E+01 -.204E+01 0.151E+01 0.312E-03 0.193E-03 0.443E-03
-.143E+02 0.206E+02 -.728E+02 0.147E+02 -.233E+02 0.779E+02 -.472E+00 0.265E+01 -.502E+01 -.708E-04 0.296E-03 0.373E-03
-.641E+02 -.208E+02 0.386E+02 0.677E+02 0.243E+02 -.413E+02 -.354E+01 -.351E+01 0.261E+01 -.276E-03 0.240E-03 -.744E-05
-.234E+02 0.687E+02 0.350E+02 0.235E+02 -.737E+02 -.376E+02 -.949E-01 0.507E+01 0.266E+01 -.373E-03 0.262E-03 -.394E-04
-.472E+02 0.319E+02 -.517E+02 0.488E+02 -.326E+02 0.571E+02 -.163E+01 0.710E+00 -.538E+01 0.925E-04 0.292E-03 0.178E-03
0.166E+02 -.531E+02 -.529E+02 -.149E+02 0.570E+02 0.564E+02 -.176E+01 -.389E+01 -.358E+01 0.240E-03 0.461E-03 0.622E-03
0.491E+02 0.444E+02 -.436E+02 -.514E+02 -.487E+02 0.466E+02 0.228E+01 0.423E+01 -.297E+01 -.139E-03 -.230E-03 0.381E-03
0.644E+02 -.316E+02 0.274E+02 -.684E+02 0.339E+02 -.306E+02 0.402E+01 -.231E+01 0.322E+01 -.178E-03 0.385E-03 -.403E-03
0.250E+02 0.427E+02 0.292E+02 -.250E+02 -.427E+02 -.292E+02 0.679E-01 -.156E-01 0.176E-01 -.325E-03 0.534E-03 -.316E-04
-----------------------------------------------------------------------------------------------
-.667E+01 -.315E+02 -.109E+02 0.462E-13 -.853E-13 -.178E-13 0.667E+01 0.315E+02 0.110E+02 -.715E-02 0.490E-02 0.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15969 6.41531 4.85778 0.000730 0.002664 -0.012407
5.75321 7.90307 4.48175 -0.010399 -0.020876 0.009311
5.58579 6.12837 6.41088 -0.003281 0.005829 -0.020419
5.78918 5.21940 3.89095 -0.042269 0.026569 0.021052
3.55571 6.30203 4.56892 -0.003636 -0.004349 0.023822
5.39445 8.62625 3.29829 0.008389 -0.002395 0.008861
6.06354 7.08450 7.36023 0.013186 0.017462 0.009087
7.14113 4.73950 3.97338 0.003908 0.001753 -0.004749
2.52592 6.81284 5.41785 0.014098 -0.015409 -0.044262
5.74768 9.66008 3.41154 0.011179 0.006265 0.010345
4.30224 8.63574 3.15415 0.000782 0.002756 -0.020288
5.86769 8.17988 2.40850 0.000811 0.005003 -0.010249
5.36695 7.93208 7.46817 0.018512 -0.014654 0.001237
7.04864 7.47759 7.06124 -0.022055 0.000270 0.017044
6.15471 6.57223 8.32819 0.005124 0.000158 -0.001930
7.82716 5.43373 3.46409 -0.019117 0.013040 0.003426
7.16098 3.76702 3.46213 0.015646 -0.004214 -0.002593
7.45373 4.60905 5.02078 -0.029588 0.004640 -0.010616
2.89443 7.57987 6.11929 0.009069 0.003656 -0.001591
2.08221 5.98878 5.99734 0.002947 -0.001841 0.016191
1.74512 7.26512 4.78736 0.022030 -0.013743 -0.003598
4.76356 3.96522 3.17306 0.003934 -0.012584 0.012325
-----------------------------------------------------------------------------------
total drift: 0.002238 -0.002398 0.024718
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0482033162 eV
energy without entropy= -115.9918348814 energy(sigma->0) = -116.02941384
d Force = 0.3840974E-03[ 0.151E-03, 0.617E-03] d Energy = 0.4062024E-03-0.221E-04
d Force = 0.8593732E+00[ 0.861E+00, 0.858E+00] d Ewald = 0.8593732E+00 0.322E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000406 1 .order -0.000384 -0.000617 -0.000151
(g-gl).g = 0.149E-02 g.g = 0.144E-02 gl.gl = 0.249E-02
g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho =-0.465E-04
gamma = 0.59897
trial = 0.43801
opt step = 0.58000 (harmonic = 0.58000) maximal distance =0.00267933
next E = -116.048206 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1919993E-04 (-0.1071859E-02)
number of electron 57.0000051 magnetization
augmentation part 3.0716038 magnetization
free energy = -0.116048223998E+03 energy without entropy= -0.115991855416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1994307E-04 (-0.2597309E-04)
number of electron 57.0000051 magnetization
augmentation part 3.0716517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0422
1.0422
free energy = -0.116048243941E+03 energy without entropy= -0.115991875352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1810298E-05 (-0.6315272E-06)
number of electron 57.0000051 magnetization
augmentation part 3.0716517 magnetization
free energy = -0.116048242130E+03 energy without entropy= -0.115991873550E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6127 2 -79.7573 3 -79.7950 4 -80.2568 5 -79.7171
6 -58.8434 7 -58.9127 8 -58.9442 9 -58.9566 10 -41.1008
11 -41.1044 12 -41.1164 13 -41.1707 14 -41.1176 15 -41.1588
16 -41.2364 17 -41.1582 18 -41.2123 19 -41.2989 20 -41.1207
21 -41.1799 22 -39.1566
E-fermi : -2.8421 XC(G=0): -2.5465 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2121 2.00000
2 -24.4447 2.00000
3 -24.2634 2.00000
4 -24.1936 2.00000
5 -16.7035 2.00000
6 -16.1060 2.00000
7 -15.9923 2.00000
8 -15.9143 2.00000
9 -12.5977 2.00000
10 -11.3954 2.00000
11 -11.2448 2.00000
12 -11.1856 2.00000
13 -10.3214 2.00000
14 -10.2607 2.00000
15 -10.1086 2.00000
16 -10.0875 2.00000
17 -10.0196 2.00000
18 -9.7870 2.00000
19 -9.7053 2.00000
20 -9.6217 2.00000
21 -7.6144 2.00000
22 -7.1729 2.00000
23 -6.8846 2.00000
24 -6.6230 2.00000
25 -6.3882 2.00000
26 -6.1953 2.00000
27 -6.0478 2.00000
28 -5.6993 2.00000
29 -2.8375 0.96090
30 -0.2339 -0.00000
31 0.7000 -0.00000
32 0.8511 -0.00000
33 0.9966 -0.00000
34 1.0343 -0.00000
35 1.1987 -0.00000
36 1.2322 -0.00000
37 1.8523 -0.00000
38 1.8917 -0.00000
39 2.0850 -0.00000
40 2.1617 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2125 2.00000
2 -24.4451 2.00000
3 -24.2639 2.00000
4 -24.1940 2.00000
5 -16.7032 2.00000
6 -16.1060 2.00000
7 -15.9926 2.00000
8 -15.9157 2.00000
9 -12.5973 2.00000
10 -11.3953 2.00000
11 -11.2451 2.00000
12 -11.1857 2.00000
13 -10.3230 2.00000
14 -10.2622 2.00000
15 -10.1095 2.00000
16 -10.0877 2.00000
17 -10.0181 2.00000
18 -9.7872 2.00000
19 -9.7085 2.00000
20 -9.6220 2.00000
21 -7.6167 2.00000
22 -7.1717 2.00000
23 -6.8841 2.00000
24 -6.6235 2.00000
25 -6.3901 2.00000
26 -6.1957 2.00000
27 -6.0485 2.00000
28 -5.7024 2.00000
29 -2.8396 0.97842
30 0.0238 -0.00000
31 0.2045 -0.00000
32 0.7659 -0.00000
33 1.0761 -0.00000
34 1.2989 -0.00000
35 1.3750 -0.00000
36 1.4100 -0.00000
37 1.6120 -0.00000
38 1.6518 -0.00000
39 1.7838 -0.00000
40 2.1352 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2125 2.00000
2 -24.4451 2.00000
3 -24.2639 2.00000
4 -24.1940 2.00000
5 -16.7035 2.00000
6 -16.1064 2.00000
7 -15.9926 2.00000
8 -15.9145 2.00000
9 -12.5981 2.00000
10 -11.3962 2.00000
11 -11.2453 2.00000
12 -11.1860 2.00000
13 -10.3200 2.00000
14 -10.2612 2.00000
15 -10.1115 2.00000
16 -10.0881 2.00000
17 -10.0198 2.00000
18 -9.7879 2.00000
19 -9.7058 2.00000
20 -9.6219 2.00000
21 -7.6133 2.00000
22 -7.1745 2.00000
23 -6.8849 2.00000
24 -6.6241 2.00000
25 -6.3893 2.00000
26 -6.1950 2.00000
27 -6.0487 2.00000
28 -5.7003 2.00000
29 -2.8450 1.02398
30 -0.0758 -0.00000
31 0.3140 -0.00000
32 0.8671 -0.00000
33 0.9337 -0.00000
34 1.1907 -0.00000
35 1.2345 -0.00000
36 1.4813 -0.00000
37 1.5729 -0.00000
38 1.6912 -0.00000
39 1.8917 -0.00000
40 2.2615 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2125 2.00000
2 -24.4451 2.00000
3 -24.2640 2.00000
4 -24.1941 2.00000
5 -16.7035 2.00000
6 -16.1057 2.00000
7 -15.9934 2.00000
8 -15.9145 2.00000
9 -12.5974 2.00000
10 -11.3957 2.00000
11 -11.2455 2.00000
12 -11.1880 2.00000
13 -10.3221 2.00000
14 -10.2621 2.00000
15 -10.1054 2.00000
16 -10.0884 2.00000
17 -10.0201 2.00000
18 -9.7884 2.00000
19 -9.7058 2.00000
20 -9.6226 2.00000
21 -7.6150 2.00000
22 -7.1734 2.00000
23 -6.8859 2.00000
24 -6.6238 2.00000
25 -6.3891 2.00000
26 -6.1950 2.00000
27 -6.0496 2.00000
28 -5.6996 2.00000
29 -2.8383 0.96734
30 -0.0324 -0.00000
31 0.1694 -0.00000
32 0.8488 -0.00000
33 1.1448 -0.00000
34 1.2126 -0.00000
35 1.3042 -0.00000
36 1.4192 -0.00000
37 1.4949 -0.00000
38 1.6788 -0.00000
39 1.8804 -0.00000
40 2.2093 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2125 2.00000
2 -24.4451 2.00000
3 -24.2640 2.00000
4 -24.1939 2.00000
5 -16.7030 2.00000
6 -16.1062 2.00000
7 -15.9926 2.00000
8 -15.9157 2.00000
9 -12.5973 2.00000
10 -11.3956 2.00000
11 -11.2452 2.00000
12 -11.1855 2.00000
13 -10.3209 2.00000
14 -10.2621 2.00000
15 -10.1119 2.00000
16 -10.0877 2.00000
17 -10.0177 2.00000
18 -9.7874 2.00000
19 -9.7086 2.00000
20 -9.6217 2.00000
21 -7.6147 2.00000
22 -7.1727 2.00000
23 -6.8832 2.00000
24 -6.6237 2.00000
25 -6.3907 2.00000
26 -6.1944 2.00000
27 -6.0485 2.00000
28 -5.7023 2.00000
29 -2.8463 1.03544
30 0.2058 -0.00000
31 0.2690 -0.00000
32 0.5678 -0.00000
33 0.7631 -0.00000
34 1.0951 -0.00000
35 1.2843 -0.00000
36 1.4809 -0.00000
37 1.6717 -0.00000
38 1.8478 -0.00000
39 1.9168 -0.00000
40 2.0249 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2125 2.00000
2 -24.4450 2.00000
3 -24.2639 2.00000
4 -24.1940 2.00000
5 -16.7034 2.00000
6 -16.1059 2.00000
7 -15.9933 2.00000
8 -15.9145 2.00000
9 -12.5975 2.00000
10 -11.3961 2.00000
11 -11.2455 2.00000
12 -11.1875 2.00000
13 -10.3203 2.00000
14 -10.2620 2.00000
15 -10.1078 2.00000
16 -10.0885 2.00000
17 -10.0198 2.00000
18 -9.7888 2.00000
19 -9.7057 2.00000
20 -9.6221 2.00000
21 -7.6131 2.00000
22 -7.1742 2.00000
23 -6.8853 2.00000
24 -6.6240 2.00000
25 -6.3894 2.00000
26 -6.1934 2.00000
27 -6.0494 2.00000
28 -5.6995 2.00000
29 -2.8449 1.02342
30 0.1227 -0.00000
31 0.2626 -0.00000
32 0.5531 -0.00000
33 0.7653 -0.00000
34 1.0758 -0.00000
35 1.3862 -0.00000
36 1.5185 -0.00000
37 1.7354 -0.00000
38 1.7964 -0.00000
39 1.9109 -0.00000
40 2.1151 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2125 2.00000
2 -24.4451 2.00000
3 -24.2639 2.00000
4 -24.1940 2.00000
5 -16.7030 2.00000
6 -16.1054 2.00000
7 -15.9934 2.00000
8 -15.9156 2.00000
9 -12.5966 2.00000
10 -11.3949 2.00000
11 -11.2454 2.00000
12 -11.1874 2.00000
13 -10.3231 2.00000
14 -10.2632 2.00000
15 -10.1058 2.00000
16 -10.0881 2.00000
17 -10.0181 2.00000
18 -9.7880 2.00000
19 -9.7084 2.00000
20 -9.6222 2.00000
21 -7.6168 2.00000
22 -7.1712 2.00000
23 -6.8842 2.00000
24 -6.6237 2.00000
25 -6.3902 2.00000
26 -6.1945 2.00000
27 -6.0491 2.00000
28 -5.7017 2.00000
29 -2.8397 0.97951
30 0.2442 -0.00000
31 0.2836 -0.00000
32 0.4591 -0.00000
33 0.6842 -0.00000
34 1.0475 -0.00000
35 1.4074 -0.00000
36 1.5724 -0.00000
37 1.8088 -0.00000
38 1.8518 -0.00000
39 1.9937 -0.00000
40 2.1729 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2122 2.00000
2 -24.4448 2.00000
3 -24.2636 2.00000
4 -24.1936 2.00000
5 -16.7027 2.00000
6 -16.1055 2.00000
7 -15.9931 2.00000
8 -15.9155 2.00000
9 -12.5963 2.00000
10 -11.3950 2.00000
11 -11.2451 2.00000
12 -11.1868 2.00000
13 -10.3209 2.00000
14 -10.2627 2.00000
15 -10.1076 2.00000
16 -10.0878 2.00000
17 -10.0175 2.00000
18 -9.7880 2.00000
19 -9.7079 2.00000
20 -9.6216 2.00000
21 -7.6143 2.00000
22 -7.1715 2.00000
23 -6.8830 2.00000
24 -6.6230 2.00000
25 -6.3898 2.00000
26 -6.1923 2.00000
27 -6.0484 2.00000
28 -5.7006 2.00000
29 -2.8458 1.03099
30 0.3987 -0.00000
31 0.4240 -0.00000
32 0.4853 -0.00000
33 0.6960 -0.00000
34 0.8728 -0.00000
35 0.9334 -0.00000
36 1.2318 -0.00000
37 1.3592 -0.00000
38 2.0463 -0.00000
39 2.2489 -0.00000
40 2.3111 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.011 -0.006 0.001
27.366 38.196 -0.008 -0.004 0.001 -0.015 -0.008 0.001
-0.006 -0.008 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.844 -6.825 -0.026 0.088 -0.091 0.004 -0.038 0.033
-6.825 3.811 0.061 -0.034 0.053 -0.013 0.018 -0.018
-0.026 0.061 5.837 0.033 0.193 -1.914 -0.024 -0.086
0.088 -0.034 0.033 5.836 0.340 -0.024 -1.913 -0.145
-0.091 0.053 0.193 0.340 5.916 -0.086 -0.145 -1.926
0.004 -0.013 -1.914 -0.024 -0.086 0.652 0.011 0.034
-0.038 0.018 -0.024 -1.913 -0.145 0.011 0.652 0.057
0.033 -0.018 -0.086 -0.145 -1.926 0.034 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.08479 382.95590 620.44061 -220.65620 94.36273 -12.07613
Hartree 1474.17452 1187.45620 1350.60899 -154.40855 59.34485 -22.78219
E(xc) -233.49452 -233.66164 -233.54414 -0.06908 0.22366 0.12448
Local -2873.37106 -2199.61877 -2591.01696 368.04230 -147.19761 38.38936
n-local -115.97355 -119.58271 -117.75468 -1.84339 0.83513 0.37685
augment 21.84379 22.77963 22.10980 0.54238 -0.51346 -0.26154
Kinetic 929.54398 943.41983 933.21582 8.48165 -7.00234 -3.63762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9445239 -4.0040265 -3.6930289 0.0891020 0.0529465 0.1332125
in kB -6.3198268 -6.4151606 -5.9168872 0.1427572 0.0848297 0.2134301
external PRESSURE = -6.2172915 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.780E+01 0.192E+02 0.431E+01 -.811E+01 -.170E+02 -.297E+01 0.330E+00 -.225E+01 -.136E+01 -.947E-03 0.379E-02 0.346E-02
-.139E+03 -.194E+03 -.313E+02 0.161E+03 0.205E+03 0.553E+02 -.216E+02 -.113E+02 -.240E+02 0.581E-02 -.123E-01 0.622E-02
-.166E+02 0.165E+03 -.190E+03 0.126E+02 -.198E+03 0.197E+03 0.398E+01 0.325E+02 -.737E+01 0.620E-03 0.118E-01 0.829E-02
0.280E+02 0.160E+03 0.169E+03 -.494E+02 -.169E+03 -.189E+03 0.213E+02 0.907E+01 0.202E+02 -.787E-02 0.277E-02 0.179E-01
0.189E+03 0.949E+02 0.133E+03 -.196E+03 -.112E+03 -.163E+03 0.651E+01 0.175E+02 0.296E+02 -.447E-02 0.683E-02 0.131E-01
0.114E+02 -.155E+03 0.160E+03 -.131E+02 0.159E+03 -.165E+03 0.165E+01 -.382E+01 0.557E+01 -.322E-02 -.208E-02 0.462E-02
-.758E+02 -.919E+02 -.185E+03 0.783E+02 0.964E+02 0.190E+03 -.250E+01 -.452E+01 -.479E+01 -.133E-02 0.387E-02 -.271E-02
-.183E+03 0.115E+03 0.381E+02 0.190E+03 -.118E+03 -.379E+02 -.695E+01 0.295E+01 -.280E+00 0.179E-02 -.223E-02 -.370E-05
0.191E+03 -.465E+02 -.856E+02 -.196E+03 0.485E+02 0.894E+02 0.533E+01 -.203E+01 -.389E+01 -.753E-03 0.125E-02 0.102E-02
-.198E+02 -.748E+02 0.118E+02 0.217E+02 0.802E+02 -.112E+02 -.181E+01 -.539E+01 -.567E+00 -.497E-03 -.250E-03 0.101E-02
0.634E+02 -.303E+02 0.348E+02 -.690E+02 0.304E+02 -.355E+02 0.557E+01 -.789E-01 0.775E+00 -.422E-03 -.420E-03 0.158E-02
-.278E+02 0.417E-01 0.726E+02 0.302E+02 -.227E+01 -.771E+02 -.239E+01 0.223E+01 0.454E+01 -.580E-03 -.935E-04 0.421E-03
0.293E+02 -.621E+02 -.381E+02 -.327E+02 0.664E+02 0.386E+02 0.349E+01 -.433E+01 -.583E+00 0.416E-03 -.224E-03 -.627E-03
-.702E+02 -.344E+02 -.140E+02 0.752E+02 0.364E+02 0.125E+02 -.501E+01 -.204E+01 0.151E+01 -.111E-02 0.385E-03 -.489E-04
-.143E+02 0.207E+02 -.728E+02 0.147E+02 -.233E+02 0.779E+02 -.473E+00 0.265E+01 -.502E+01 -.250E-03 0.112E-02 -.342E-03
-.641E+02 -.208E+02 0.386E+02 0.677E+02 0.243E+02 -.412E+02 -.354E+01 -.352E+01 0.261E+01 0.662E-03 -.560E-04 -.395E-03
-.235E+02 0.687E+02 0.350E+02 0.236E+02 -.737E+02 -.376E+02 -.966E-01 0.507E+01 0.266E+01 0.699E-04 -.391E-03 -.711E-04
-.472E+02 0.319E+02 -.517E+02 0.488E+02 -.326E+02 0.571E+02 -.163E+01 0.709E+00 -.538E+01 0.836E-03 -.357E-03 0.426E-03
0.166E+02 -.531E+02 -.529E+02 -.149E+02 0.570E+02 0.564E+02 -.176E+01 -.389E+01 -.358E+01 -.196E-03 -.288E-03 -.451E-03
0.490E+02 0.444E+02 -.436E+02 -.513E+02 -.486E+02 0.466E+02 0.228E+01 0.423E+01 -.296E+01 0.237E-03 0.128E-02 -.746E-03
0.644E+02 -.316E+02 0.274E+02 -.684E+02 0.339E+02 -.306E+02 0.402E+01 -.231E+01 0.322E+01 0.637E-03 0.456E-04 0.378E-03
0.249E+02 0.427E+02 0.292E+02 -.250E+02 -.427E+02 -.292E+02 0.678E-01 -.155E-01 0.177E-01 -.555E-03 0.497E-04 0.596E-05
-----------------------------------------------------------------------------------------------
-.672E+01 -.315E+02 -.110E+02 -.107E-13 0.355E-13 0.497E-13 0.673E+01 0.315E+02 0.109E+02 -.111E-01 0.144E-01 0.531E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15918 6.41573 4.85763 0.021992 -0.010166 -0.017862
5.75280 7.90360 4.48174 -0.013522 -0.023687 0.013099
5.58566 6.12814 6.41060 -0.002455 0.009614 -0.018132
5.78930 5.21966 3.89030 -0.053628 0.037940 0.023591
3.55564 6.30193 4.56852 -0.015730 -0.001431 0.027216
5.39472 8.62630 3.29802 0.004639 -0.004444 -0.002254
6.06360 7.08416 7.36046 0.012553 0.020204 -0.001944
7.14105 4.73979 3.97349 0.004024 0.004530 -0.002660
2.52605 6.81279 5.41808 0.009237 -0.025768 -0.037933
5.74800 9.66004 3.41116 0.011237 0.009443 0.009877
4.30242 8.63568 3.15315 0.005393 0.004239 -0.019048
5.86819 8.17968 2.40818 -0.000300 0.007122 -0.003737
5.36690 7.93182 7.46848 0.021184 -0.018386 0.002198
7.04885 7.47748 7.06148 -0.027594 -0.003024 0.018575
6.15479 6.57159 8.32802 0.005176 -0.002783 0.003733
7.82697 5.43428 3.46443 -0.016388 0.012109 0.004821
7.16126 3.76732 3.46222 0.016137 -0.003938 -0.001916
7.45294 4.60943 5.02116 -0.028316 0.004814 -0.012236
2.89452 7.57999 6.11950 0.010970 0.001440 -0.003056
2.08225 5.98843 5.99799 0.010027 0.007679 0.008925
1.74504 7.26498 4.78784 0.020856 -0.013472 -0.004287
4.76358 3.96483 3.17340 0.004509 -0.012036 0.013030
-----------------------------------------------------------------------------------
total drift: 0.001662 -0.002707 0.017207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0482421303 eV
energy without entropy= -115.9918735499 energy(sigma->0) = -116.02945260
d Force = 0.3403519E-04[ 0.191E-04, 0.490E-04] d Energy = 0.3881404E-04-0.478E-05
d Force = 0.2793113E+00[ 0.279E+00, 0.279E+00] d Ewald = 0.2793113E+00 0.105E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2015359E-03 (-0.3693803E-02)
number of electron 57.0000046 magnetization
augmentation part 3.0714974 magnetization
free energy = -0.116048445477E+03 energy without entropy= -0.115992076715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8234340E-04 (-0.9690490E-04)
number of electron 57.0000046 magnetization
augmentation part 3.0716244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
0.9508
free energy = -0.116048527820E+03 energy without entropy= -0.115992158994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.7758915E-05 (-0.1925203E-05)
number of electron 57.0000046 magnetization
augmentation part 3.0716244 magnetization
free energy = -0.116048520061E+03 energy without entropy= -0.115992151254E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6109 2 -79.7599 3 -79.7914 4 -80.2561 5 -79.7184
6 -58.8453 7 -58.9130 8 -58.9446 9 -58.9564 10 -41.0992
11 -41.1018 12 -41.1159 13 -41.1774 14 -41.1275 15 -41.1603
16 -41.2400 17 -41.1572 18 -41.2152 19 -41.2869 20 -41.1140
21 -41.1839 22 -39.1567
E-fermi : -2.8428 XC(G=0): -2.5476 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2117 2.00000
2 -24.4402 2.00000
3 -24.2639 2.00000
4 -24.1943 2.00000
5 -16.7040 2.00000
6 -16.1085 2.00000
7 -15.9942 2.00000
8 -15.9131 2.00000
9 -12.5972 2.00000
10 -11.3953 2.00000
11 -11.2439 2.00000
12 -11.1857 2.00000
13 -10.3194 2.00000
14 -10.2608 2.00000
15 -10.1068 2.00000
16 -10.0876 2.00000
17 -10.0214 2.00000
18 -9.7845 2.00000
19 -9.7057 2.00000
20 -9.6215 2.00000
21 -7.6171 2.00000
22 -7.1711 2.00000
23 -6.8866 2.00000
24 -6.6239 2.00000
25 -6.3910 2.00000
26 -6.1967 2.00000
27 -6.0485 2.00000
28 -5.6991 2.00000
29 -2.8382 0.96101
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31 0.6985 -0.00000
32 0.8511 -0.00000
33 0.9968 -0.00000
34 1.0339 -0.00000
35 1.1984 -0.00000
36 1.2310 -0.00000
37 1.8513 -0.00000
38 1.8907 -0.00000
39 2.0831 -0.00000
40 2.1627 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2121 2.00000
2 -24.4407 2.00000
3 -24.2644 2.00000
4 -24.1947 2.00000
5 -16.7037 2.00000
6 -16.1084 2.00000
7 -15.9945 2.00000
8 -15.9146 2.00000
9 -12.5968 2.00000
10 -11.3952 2.00000
11 -11.2442 2.00000
12 -11.1858 2.00000
13 -10.3210 2.00000
14 -10.2623 2.00000
15 -10.1078 2.00000
16 -10.0878 2.00000
17 -10.0198 2.00000
18 -9.7847 2.00000
19 -9.7090 2.00000
20 -9.6218 2.00000
21 -7.6194 2.00000
22 -7.1699 2.00000
23 -6.8860 2.00000
24 -6.6245 2.00000
25 -6.3929 2.00000
26 -6.1971 2.00000
27 -6.0492 2.00000
28 -5.7022 2.00000
29 -2.8402 0.97846
30 0.0227 -0.00000
31 0.2044 -0.00000
32 0.7656 -0.00000
33 1.0751 -0.00000
34 1.2987 -0.00000
35 1.3741 -0.00000
36 1.4094 -0.00000
37 1.6111 -0.00000
38 1.6508 -0.00000
39 1.7833 -0.00000
40 2.1331 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2121 2.00000
2 -24.4406 2.00000
3 -24.2643 2.00000
4 -24.1948 2.00000
5 -16.7040 2.00000
6 -16.1089 2.00000
7 -15.9945 2.00000
8 -15.9134 2.00000
9 -12.5976 2.00000
10 -11.3961 2.00000
11 -11.2444 2.00000
12 -11.1860 2.00000
13 -10.3180 2.00000
14 -10.2613 2.00000
15 -10.1098 2.00000
16 -10.0882 2.00000
17 -10.0215 2.00000
18 -9.7853 2.00000
19 -9.7063 2.00000
20 -9.6217 2.00000
21 -7.6160 2.00000
22 -7.1727 2.00000
23 -6.8868 2.00000
24 -6.6250 2.00000
25 -6.3921 2.00000
26 -6.1964 2.00000
27 -6.0495 2.00000
28 -5.7001 2.00000
29 -2.8456 1.02396
30 -0.0764 -0.00000
31 0.3129 -0.00000
32 0.8669 -0.00000
33 0.9330 -0.00000
34 1.1904 -0.00000
35 1.2338 -0.00000
36 1.4809 -0.00000
37 1.5723 -0.00000
38 1.6909 -0.00000
39 1.8913 -0.00000
40 2.2606 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2120 2.00000
2 -24.4407 2.00000
3 -24.2644 2.00000
4 -24.1948 2.00000
5 -16.7041 2.00000
6 -16.1082 2.00000
7 -15.9952 2.00000
8 -15.9134 2.00000
9 -12.5969 2.00000
10 -11.3956 2.00000
11 -11.2445 2.00000
12 -11.1880 2.00000
13 -10.3201 2.00000
14 -10.2622 2.00000
15 -10.1037 2.00000
16 -10.0884 2.00000
17 -10.0218 2.00000
18 -9.7859 2.00000
19 -9.7062 2.00000
20 -9.6224 2.00000
21 -7.6178 2.00000
22 -7.1716 2.00000
23 -6.8878 2.00000
24 -6.6247 2.00000
25 -6.3920 2.00000
26 -6.1964 2.00000
27 -6.0503 2.00000
28 -5.6994 2.00000
29 -2.8389 0.96742
30 -0.0325 -0.00000
31 0.1674 -0.00000
32 0.8489 -0.00000
33 1.1451 -0.00000
34 1.2119 -0.00000
35 1.3034 -0.00000
36 1.4187 -0.00000
37 1.4935 -0.00000
38 1.6780 -0.00000
39 1.8796 -0.00000
40 2.2089 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2121 2.00000
2 -24.4406 2.00000
3 -24.2644 2.00000
4 -24.1947 2.00000
5 -16.7035 2.00000
6 -16.1086 2.00000
7 -15.9944 2.00000
8 -15.9146 2.00000
9 -12.5968 2.00000
10 -11.3955 2.00000
11 -11.2442 2.00000
12 -11.1855 2.00000
13 -10.3190 2.00000
14 -10.2621 2.00000
15 -10.1102 2.00000
16 -10.0878 2.00000
17 -10.0194 2.00000
18 -9.7849 2.00000
19 -9.7091 2.00000
20 -9.6215 2.00000
21 -7.6174 2.00000
22 -7.1710 2.00000
23 -6.8852 2.00000
24 -6.6246 2.00000
25 -6.3935 2.00000
26 -6.1957 2.00000
27 -6.0492 2.00000
28 -5.7021 2.00000
29 -2.8470 1.03536
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33 0.7628 -0.00000
34 1.0949 -0.00000
35 1.2844 -0.00000
36 1.4802 -0.00000
37 1.6704 -0.00000
38 1.8468 -0.00000
39 1.9154 -0.00000
40 2.0233 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2121 2.00000
2 -24.4406 2.00000
3 -24.2644 2.00000
4 -24.1948 2.00000
5 -16.7039 2.00000
6 -16.1084 2.00000
7 -15.9952 2.00000
8 -15.9133 2.00000
9 -12.5970 2.00000
10 -11.3960 2.00000
11 -11.2445 2.00000
12 -11.1876 2.00000
13 -10.3182 2.00000
14 -10.2621 2.00000
15 -10.1062 2.00000
16 -10.0885 2.00000
17 -10.0215 2.00000
18 -9.7863 2.00000
19 -9.7062 2.00000
20 -9.6218 2.00000
21 -7.6158 2.00000
22 -7.1724 2.00000
23 -6.8872 2.00000
24 -6.6249 2.00000
25 -6.3923 2.00000
26 -6.1948 2.00000
27 -6.0501 2.00000
28 -5.6993 2.00000
29 -2.8456 1.02338
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31 0.2608 -0.00000
32 0.5519 -0.00000
33 0.7645 -0.00000
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35 1.3867 -0.00000
36 1.5179 -0.00000
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38 1.7950 -0.00000
39 1.9099 -0.00000
40 2.1145 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2121 2.00000
2 -24.4406 2.00000
3 -24.2643 2.00000
4 -24.1948 2.00000
5 -16.7035 2.00000
6 -16.1079 2.00000
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10 -11.3948 2.00000
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12 -11.1874 2.00000
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19 -9.7089 2.00000
20 -9.6220 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2118 2.00000
2 -24.4403 2.00000
3 -24.2640 2.00000
4 -24.1943 2.00000
5 -16.7032 2.00000
6 -16.1080 2.00000
7 -15.9950 2.00000
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10 -11.3949 2.00000
11 -11.2441 2.00000
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14 -10.2628 2.00000
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19 -9.7084 2.00000
20 -9.6213 2.00000
21 -7.6170 2.00000
22 -7.1698 2.00000
23 -6.8850 2.00000
24 -6.6239 2.00000
25 -6.3926 2.00000
26 -6.1937 2.00000
27 -6.0491 2.00000
28 -5.7004 2.00000
29 -2.8464 1.03088
30 0.3976 -0.00000
31 0.4241 -0.00000
32 0.4853 -0.00000
33 0.6946 -0.00000
34 0.8721 -0.00000
35 0.9321 -0.00000
36 1.2310 -0.00000
37 1.3583 -0.00000
38 2.0447 -0.00000
39 2.2476 -0.00000
40 2.3139 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.196 -0.008 -0.004 0.001 -0.015 -0.008 0.001
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.015 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.859 -6.834 -0.029 0.082 -0.085 0.005 -0.036 0.031
-6.834 3.816 0.063 -0.031 0.049 -0.013 0.017 -0.016
-0.029 0.063 5.849 0.036 0.193 -1.919 -0.025 -0.086
0.082 -0.031 0.036 5.841 0.337 -0.025 -1.915 -0.144
-0.085 0.049 0.193 0.337 5.918 -0.086 -0.143 -1.926
0.005 -0.013 -1.919 -0.025 -0.086 0.654 0.011 0.034
-0.036 0.017 -0.025 -1.915 -0.143 0.011 0.653 0.057
0.031 -0.016 -0.086 -0.144 -1.926 0.034 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.94658 382.83923 621.00971 -220.53784 94.21284 -12.49272
Hartree 1474.27332 1187.32169 1351.04283 -154.27221 59.27710 -22.88188
E(xc) -233.49547 -233.66268 -233.54350 -0.06891 0.22297 0.12352
Local -2873.35559 -2199.38241 -2591.99844 367.77515 -147.01644 38.85196
n-local -115.96852 -119.54599 -117.73948 -1.83849 0.84208 0.37439
augment 21.84484 22.77880 22.10858 0.54174 -0.51298 -0.25939
Kinetic 929.58947 943.41331 933.18317 8.46852 -6.99014 -3.61588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9178504 -3.9905142 -3.6896039 0.0679720 0.0354253 0.1000068
in kB -6.2770911 -6.3935114 -5.9113997 0.1089032 0.0567575 0.1602286
external PRESSURE = -6.1940007 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.788E+01 0.191E+02 0.428E+01 -.816E+01 -.169E+02 -.295E+01 0.287E+00 -.223E+01 -.134E+01 0.284E-02 0.470E-02 0.632E-03
-.139E+03 -.194E+03 -.314E+02 0.161E+03 0.206E+03 0.555E+02 -.216E+02 -.114E+02 -.240E+02 0.262E-01 0.565E-02 -.103E-01
-.167E+02 0.165E+03 -.190E+03 0.127E+02 -.198E+03 0.198E+03 0.397E+01 0.325E+02 -.739E+01 0.138E-01 0.912E-02 0.272E-01
0.277E+02 0.161E+03 0.169E+03 -.490E+02 -.170E+03 -.190E+03 0.212E+02 0.911E+01 0.203E+02 0.412E-01 -.387E-01 -.350E-02
0.189E+03 0.950E+02 0.133E+03 -.196E+03 -.113E+03 -.163E+03 0.645E+01 0.176E+02 0.296E+02 0.119E-01 0.475E-02 -.989E-02
0.113E+02 -.155E+03 0.160E+03 -.129E+02 0.159E+03 -.166E+03 0.164E+01 -.383E+01 0.557E+01 -.290E-02 0.601E-03 0.412E-02
-.758E+02 -.916E+02 -.185E+03 0.783E+02 0.962E+02 0.189E+03 -.251E+01 -.453E+01 -.479E+01 -.185E-03 0.875E-03 -.432E-03
-.183E+03 0.115E+03 0.382E+02 0.190E+03 -.118E+03 -.379E+02 -.696E+01 0.295E+01 -.287E+00 0.500E-02 -.908E-02 -.547E-02
0.191E+03 -.465E+02 -.857E+02 -.196E+03 0.485E+02 0.896E+02 0.533E+01 -.203E+01 -.387E+01 -.522E-02 0.587E-02 0.581E-02
-.199E+02 -.748E+02 0.118E+02 0.217E+02 0.801E+02 -.112E+02 -.181E+01 -.538E+01 -.567E+00 -.820E-03 -.417E-03 0.761E-03
0.634E+02 -.303E+02 0.348E+02 -.689E+02 0.304E+02 -.356E+02 0.557E+01 -.789E-01 0.782E+00 0.326E-03 0.735E-04 0.170E-02
-.279E+02 0.388E-01 0.726E+02 0.303E+02 -.226E+01 -.771E+02 -.239E+01 0.223E+01 0.453E+01 -.540E-03 0.178E-04 0.457E-03
0.293E+02 -.621E+02 -.381E+02 -.328E+02 0.664E+02 0.387E+02 0.350E+01 -.434E+01 -.584E+00 0.222E-03 0.134E-02 0.116E-03
-.702E+02 -.344E+02 -.140E+02 0.752E+02 0.364E+02 0.125E+02 -.503E+01 -.204E+01 0.151E+01 0.872E-03 0.109E-02 -.624E-03
-.143E+02 0.207E+02 -.728E+02 0.147E+02 -.234E+02 0.778E+02 -.471E+00 0.265E+01 -.502E+01 0.789E-04 0.108E-02 0.735E-03
-.642E+02 -.208E+02 0.386E+02 0.677E+02 0.243E+02 -.412E+02 -.354E+01 -.352E+01 0.261E+01 0.943E-03 -.215E-02 -.521E-03
-.235E+02 0.686E+02 0.349E+02 0.236E+02 -.737E+02 -.376E+02 -.102E+00 0.506E+01 0.265E+01 0.521E-03 0.810E-03 0.597E-03
-.472E+02 0.319E+02 -.518E+02 0.488E+02 -.326E+02 0.572E+02 -.162E+01 0.710E+00 -.539E+01 0.241E-02 -.164E-02 -.138E-02
0.167E+02 -.531E+02 -.528E+02 -.149E+02 0.570E+02 0.564E+02 -.176E+01 -.388E+01 -.357E+01 -.106E-02 0.486E-03 -.120E-03
0.490E+02 0.444E+02 -.436E+02 -.513E+02 -.486E+02 0.466E+02 0.227E+01 0.421E+01 -.296E+01 -.104E-02 0.796E-03 -.336E-03
0.645E+02 -.316E+02 0.274E+02 -.685E+02 0.339E+02 -.306E+02 0.403E+01 -.232E+01 0.322E+01 -.125E-02 0.140E-02 -.501E-03
0.249E+02 0.427E+02 0.291E+02 -.250E+02 -.427E+02 -.291E+02 0.676E-01 -.157E-01 0.177E-01 0.584E-03 -.771E-03 -.687E-03
-----------------------------------------------------------------------------------------------
-.668E+01 -.315E+02 -.110E+02 -.675E-13 -.497E-13 0.355E-13 0.659E+01 0.315E+02 0.110E+02 0.939E-01 -.141E-01 0.843E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15893 6.41612 4.85701 0.009371 -0.011871 0.000315
5.75190 7.90384 4.48203 -0.009687 -0.008056 0.000680
5.58542 6.12803 6.40979 0.008451 0.025836 0.003411
5.78828 5.22088 3.88988 -0.018812 0.008937 0.008061
3.55519 6.30174 4.56855 0.000142 -0.008261 0.014902
5.39521 8.62628 3.29758 0.000665 0.000938 -0.007316
6.06398 7.08413 7.36076 -0.008560 -0.016714 -0.012303
7.14102 4.74032 3.97359 -0.027904 0.010299 -0.007741
2.52644 6.81214 5.41756 0.006625 -0.015280 0.017186
5.74873 9.66019 3.41083 0.007965 0.002341 0.008886
4.30281 8.63568 3.15129 0.012800 0.005790 -0.014676
5.86890 8.17955 2.40764 0.001411 0.007205 0.004790
5.36731 7.93105 7.46899 0.011707 -0.006871 0.004095
7.04853 7.47727 7.06226 -0.008083 0.003019 0.009668
6.15501 6.57059 8.32786 0.004596 -0.001708 0.001691
7.82633 5.43533 3.46503 -0.010155 0.015742 0.003028
7.16202 3.76768 3.46230 0.009712 0.002467 -0.001102
7.45117 4.61008 5.02142 -0.022358 0.004860 -0.004038
2.89490 7.58020 6.11973 0.002691 -0.018098 -0.022422
2.08254 5.98809 5.99914 0.017483 0.020171 -0.005166
1.74540 7.26449 4.78844 0.008150 -0.009160 -0.014985
4.76369 3.96400 3.17417 0.003789 -0.011585 0.013035
-----------------------------------------------------------------------------------
total drift: 0.000831 -0.004509 0.017697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0485200610 eV
energy without entropy= -115.9921512541 energy(sigma->0) = -116.02973046
d Force = 0.2829331E-03[ 0.162E-03, 0.404E-03] d Energy = 0.2779307E-03 0.500E-05
d Force =-0.3142280E+00[-0.314E+00,-0.314E+00] d Ewald =-0.3142279E+00-0.940E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000278 1 .order -0.000283 -0.000404 -0.000162
(g-gl).g = 0.631E-03 g.g = 0.807E-03 gl.gl = 0.144E-02
g(Force) = 0.807E-03 g(Stress)= 0.000E+00 ortho = 0.134E-03
gamma = 0.43935
trial = 0.46641
opt step = 0.77769 (harmonic = 0.77769) maximal distance =0.00203324
next E = -116.048579 (d E = -0.00034)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2952001E-05 (-0.1590747E-02)
number of electron 57.0000044 magnetization
augmentation part 3.0714663 magnetization
free energy = -0.116048530772E+03 energy without entropy= -0.115992161858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3086919E-04 (-0.3774100E-04)
number of electron 57.0000044 magnetization
augmentation part 3.0715300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
1.0470
free energy = -0.116048561641E+03 energy without entropy= -0.115992192675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2925723E-05 (-0.7307254E-06)
number of electron 57.0000044 magnetization
augmentation part 3.0715300 magnetization
free energy = -0.116048558715E+03 energy without entropy= -0.115992189760E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6073 2 -79.7611 3 -79.7883 4 -80.2552 5 -79.7175
6 -58.8469 7 -58.9124 8 -58.9467 9 -58.9547 10 -41.0986
11 -41.1012 12 -41.1151 13 -41.1819 14 -41.1336 15 -41.1610
16 -41.2442 17 -41.1594 18 -41.2190 19 -41.2779 20 -41.1072
21 -41.1847 22 -39.1569
E-fermi : -2.8433 XC(G=0): -2.5488 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2106 2.00000
2 -24.4371 2.00000
3 -24.2631 2.00000
4 -24.1938 2.00000
5 -16.7038 2.00000
6 -16.1097 2.00000
7 -15.9951 2.00000
8 -15.9119 2.00000
9 -12.5965 2.00000
10 -11.3947 2.00000
11 -11.2428 2.00000
12 -11.1851 2.00000
13 -10.3182 2.00000
14 -10.2608 2.00000
15 -10.1055 2.00000
16 -10.0870 2.00000
17 -10.0220 2.00000
18 -9.7825 2.00000
19 -9.7052 2.00000
20 -9.6211 2.00000
21 -7.6193 2.00000
22 -7.1692 2.00000
23 -6.8874 2.00000
24 -6.6237 2.00000
25 -6.3927 2.00000
26 -6.1969 2.00000
27 -6.0481 2.00000
28 -5.6982 2.00000
29 -2.8387 0.96107
30 -0.2353 -0.00000
31 0.6974 -0.00000
32 0.8510 -0.00000
33 0.9976 -0.00000
34 1.0334 -0.00000
35 1.1981 -0.00000
36 1.2295 -0.00000
37 1.8508 -0.00000
38 1.8904 -0.00000
39 2.0797 -0.00000
40 2.1639 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4375 2.00000
3 -24.2636 2.00000
4 -24.1942 2.00000
5 -16.7035 2.00000
6 -16.1096 2.00000
7 -15.9954 2.00000
8 -15.9134 2.00000
9 -12.5960 2.00000
10 -11.3946 2.00000
11 -11.2431 2.00000
12 -11.1852 2.00000
13 -10.3199 2.00000
14 -10.2623 2.00000
15 -10.1065 2.00000
16 -10.0872 2.00000
17 -10.0204 2.00000
18 -9.7827 2.00000
19 -9.7085 2.00000
20 -9.6214 2.00000
21 -7.6215 2.00000
22 -7.1681 2.00000
23 -6.8869 2.00000
24 -6.6242 2.00000
25 -6.3946 2.00000
26 -6.1974 2.00000
27 -6.0488 2.00000
28 -5.7012 2.00000
29 -2.8408 0.97848
30 0.0209 -0.00000
31 0.2055 -0.00000
32 0.7654 -0.00000
33 1.0743 -0.00000
34 1.2985 -0.00000
35 1.3730 -0.00000
36 1.4090 -0.00000
37 1.6103 -0.00000
38 1.6496 -0.00000
39 1.7835 -0.00000
40 2.1324 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4375 2.00000
3 -24.2635 2.00000
4 -24.1943 2.00000
5 -16.7039 2.00000
6 -16.1101 2.00000
7 -15.9954 2.00000
8 -15.9122 2.00000
9 -12.5969 2.00000
10 -11.3955 2.00000
11 -11.2432 2.00000
12 -11.1855 2.00000
13 -10.3168 2.00000
14 -10.2612 2.00000
15 -10.1085 2.00000
16 -10.0876 2.00000
17 -10.0221 2.00000
18 -9.7833 2.00000
19 -9.7059 2.00000
20 -9.6213 2.00000
21 -7.6182 2.00000
22 -7.1708 2.00000
23 -6.8876 2.00000
24 -6.6248 2.00000
25 -6.3938 2.00000
26 -6.1966 2.00000
27 -6.0491 2.00000
28 -5.6992 2.00000
29 -2.8461 1.02394
30 -0.0764 -0.00000
31 0.3108 -0.00000
32 0.8673 -0.00000
33 0.9328 -0.00000
34 1.1903 -0.00000
35 1.2334 -0.00000
36 1.4808 -0.00000
37 1.5715 -0.00000
38 1.6903 -0.00000
39 1.8904 -0.00000
40 2.2603 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2110 2.00000
2 -24.4375 2.00000
3 -24.2636 2.00000
4 -24.1943 2.00000
5 -16.7039 2.00000
6 -16.1094 2.00000
7 -15.9962 2.00000
8 -15.9122 2.00000
9 -12.5962 2.00000
10 -11.3950 2.00000
11 -11.2434 2.00000
12 -11.1874 2.00000
13 -10.3189 2.00000
14 -10.2622 2.00000
15 -10.1024 2.00000
16 -10.0877 2.00000
17 -10.0224 2.00000
18 -9.7839 2.00000
19 -9.7057 2.00000
20 -9.6220 2.00000
21 -7.6199 2.00000
22 -7.1698 2.00000
23 -6.8886 2.00000
24 -6.6245 2.00000
25 -6.3937 2.00000
26 -6.1967 2.00000
27 -6.0499 2.00000
28 -5.6985 2.00000
29 -2.8395 0.96748
30 -0.0320 -0.00000
31 0.1652 -0.00000
32 0.8490 -0.00000
33 1.1452 -0.00000
34 1.2118 -0.00000
35 1.3022 -0.00000
36 1.4188 -0.00000
37 1.4922 -0.00000
38 1.6768 -0.00000
39 1.8791 -0.00000
40 2.2089 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2110 2.00000
2 -24.4375 2.00000
3 -24.2636 2.00000
4 -24.1942 2.00000
5 -16.7034 2.00000
6 -16.1098 2.00000
7 -15.9954 2.00000
8 -15.9134 2.00000
9 -12.5961 2.00000
10 -11.3949 2.00000
11 -11.2431 2.00000
12 -11.1850 2.00000
13 -10.3178 2.00000
14 -10.2621 2.00000
15 -10.1089 2.00000
16 -10.0872 2.00000
17 -10.0200 2.00000
18 -9.7829 2.00000
19 -9.7086 2.00000
20 -9.6211 2.00000
21 -7.6196 2.00000
22 -7.1692 2.00000
23 -6.8860 2.00000
24 -6.6243 2.00000
25 -6.3952 2.00000
26 -6.1960 2.00000
27 -6.0488 2.00000
28 -5.7011 2.00000
29 -2.8475 1.03531
30 0.2047 -0.00000
31 0.2686 -0.00000
32 0.5636 -0.00000
33 0.7631 -0.00000
34 1.0955 -0.00000
35 1.2846 -0.00000
36 1.4797 -0.00000
37 1.6693 -0.00000
38 1.8465 -0.00000
39 1.9141 -0.00000
40 2.0225 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2110 2.00000
2 -24.4374 2.00000
3 -24.2636 2.00000
4 -24.1943 2.00000
5 -16.7037 2.00000
6 -16.1096 2.00000
7 -15.9961 2.00000
8 -15.9121 2.00000
9 -12.5962 2.00000
10 -11.3954 2.00000
11 -11.2434 2.00000
12 -11.1870 2.00000
13 -10.3170 2.00000
14 -10.2621 2.00000
15 -10.1049 2.00000
16 -10.0879 2.00000
17 -10.0221 2.00000
18 -9.7843 2.00000
19 -9.7057 2.00000
20 -9.6214 2.00000
21 -7.6180 2.00000
22 -7.1706 2.00000
23 -6.8881 2.00000
24 -6.6247 2.00000
25 -6.3939 2.00000
26 -6.1950 2.00000
27 -6.0497 2.00000
28 -5.6984 2.00000
29 -2.8461 1.02336
30 0.1238 -0.00000
31 0.2593 -0.00000
32 0.5504 -0.00000
33 0.7626 -0.00000
34 1.0770 -0.00000
35 1.3869 -0.00000
36 1.5187 -0.00000
37 1.7337 -0.00000
38 1.7935 -0.00000
39 1.9092 -0.00000
40 2.1154 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2111 2.00000
2 -24.4375 2.00000
3 -24.2635 2.00000
4 -24.1943 2.00000
5 -16.7033 2.00000
6 -16.1091 2.00000
7 -15.9962 2.00000
8 -15.9133 2.00000
9 -12.5953 2.00000
10 -11.3942 2.00000
11 -11.2434 2.00000
12 -11.1868 2.00000
13 -10.3199 2.00000
14 -10.2633 2.00000
15 -10.1028 2.00000
16 -10.0875 2.00000
17 -10.0205 2.00000
18 -9.7835 2.00000
19 -9.7084 2.00000
20 -9.6216 2.00000
21 -7.6217 2.00000
22 -7.1676 2.00000
23 -6.8870 2.00000
24 -6.6244 2.00000
25 -6.3948 2.00000
26 -6.1962 2.00000
27 -6.0494 2.00000
28 -5.7005 2.00000
29 -2.8409 0.97954
30 0.2429 -0.00000
31 0.2823 -0.00000
32 0.4582 -0.00000
33 0.6832 -0.00000
34 1.0463 -0.00000
35 1.4050 -0.00000
36 1.5731 -0.00000
37 1.8055 -0.00000
38 1.8484 -0.00000
39 1.9909 -0.00000
40 2.1754 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2107 2.00000
2 -24.4372 2.00000
3 -24.2632 2.00000
4 -24.1939 2.00000
5 -16.7030 2.00000
6 -16.1092 2.00000
7 -15.9960 2.00000
8 -15.9131 2.00000
9 -12.5950 2.00000
10 -11.3943 2.00000
11 -11.2431 2.00000
12 -11.1862 2.00000
13 -10.3177 2.00000
14 -10.2627 2.00000
15 -10.1048 2.00000
16 -10.0872 2.00000
17 -10.0198 2.00000
18 -9.7835 2.00000
19 -9.7080 2.00000
20 -9.6209 2.00000
21 -7.6192 2.00000
22 -7.1680 2.00000
23 -6.8858 2.00000
24 -6.6237 2.00000
25 -6.3943 2.00000
26 -6.1940 2.00000
27 -6.0487 2.00000
28 -5.6995 2.00000
29 -2.8470 1.03082
30 0.3968 -0.00000
31 0.4242 -0.00000
32 0.4853 -0.00000
33 0.6938 -0.00000
34 0.8710 -0.00000
35 0.9312 -0.00000
36 1.2294 -0.00000
37 1.3576 -0.00000
38 2.0437 -0.00000
39 2.2462 -0.00000
40 2.3160 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.195 -0.008 -0.005 0.001 -0.014 -0.009 0.001
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.009 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.873 -6.842 -0.030 0.078 -0.080 0.006 -0.035 0.029
-6.842 3.821 0.063 -0.028 0.046 -0.014 0.016 -0.015
-0.030 0.063 5.859 0.039 0.193 -1.923 -0.026 -0.086
0.078 -0.028 0.039 5.845 0.334 -0.026 -1.917 -0.143
-0.080 0.046 0.193 0.334 5.919 -0.086 -0.143 -1.927
0.006 -0.014 -1.923 -0.026 -0.086 0.655 0.012 0.034
-0.035 0.016 -0.026 -1.917 -0.143 0.012 0.653 0.056
0.029 -0.015 -0.086 -0.143 -1.927 0.034 0.056 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.85477 382.76152 621.38904 -220.45885 94.11338 -12.77147
Hartree 1474.31780 1187.22650 1351.31079 -154.18320 59.22806 -22.94567
E(xc) -233.49631 -233.66340 -233.54320 -0.06893 0.22260 0.12287
Local -2873.32617 -2199.22127 -2592.63187 367.59633 -146.88949 39.15570
n-local -115.96792 -119.52540 -117.73298 -1.83510 0.84665 0.37306
augment 21.84538 22.77824 22.10767 0.54112 -0.51253 -0.25833
Kinetic 929.61335 943.40355 933.15828 8.45737 -6.98094 -3.60558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9115705 -3.9927282 -3.6947387 0.0487463 0.0277409 0.0705827
in kB -6.2670296 -6.3970585 -5.9196265 0.0781002 0.0444459 0.1130860
external PRESSURE = -6.1945716 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.793E+01 0.190E+02 0.427E+01 -.819E+01 -.168E+02 -.293E+01 0.264E+00 -.222E+01 -.132E+01 0.318E-02 0.255E-02 -.413E-03
-.139E+03 -.195E+03 -.315E+02 0.160E+03 0.206E+03 0.555E+02 -.215E+02 -.114E+02 -.241E+02 0.174E-01 0.168E-02 -.597E-02
-.167E+02 0.165E+03 -.190E+03 0.128E+02 -.198E+03 0.198E+03 0.398E+01 0.325E+02 -.739E+01 0.102E-01 0.552E-02 0.143E-01
0.276E+02 0.161E+03 0.170E+03 -.488E+02 -.170E+03 -.190E+03 0.212E+02 0.912E+01 0.203E+02 0.232E-01 -.203E-01 -.164E-02
0.189E+03 0.951E+02 0.133E+03 -.196E+03 -.113E+03 -.163E+03 0.642E+01 0.176E+02 0.296E+02 0.771E-02 0.246E-02 -.661E-02
0.112E+02 -.155E+03 0.160E+03 -.128E+02 0.159E+03 -.166E+03 0.163E+01 -.383E+01 0.557E+01 -.796E-03 0.285E-03 0.166E-02
-.758E+02 -.915E+02 -.185E+03 0.783E+02 0.960E+02 0.189E+03 -.251E+01 -.454E+01 -.479E+01 0.119E-02 0.110E-02 -.362E-04
-.183E+03 0.115E+03 0.382E+02 0.190E+03 -.118E+03 -.379E+02 -.696E+01 0.295E+01 -.291E+00 0.429E-02 -.541E-02 -.343E-02
0.191E+03 -.465E+02 -.859E+02 -.196E+03 0.485E+02 0.898E+02 0.534E+01 -.202E+01 -.385E+01 -.271E-02 0.287E-02 0.201E-02
-.199E+02 -.747E+02 0.118E+02 0.217E+02 0.801E+02 -.112E+02 -.181E+01 -.538E+01 -.567E+00 -.251E-03 -.706E-04 0.335E-03
0.633E+02 -.303E+02 0.349E+02 -.689E+02 0.304E+02 -.357E+02 0.556E+01 -.788E-01 0.787E+00 0.252E-03 0.541E-04 0.838E-03
-.279E+02 0.372E-01 0.725E+02 0.303E+02 -.226E+01 -.771E+02 -.239E+01 0.223E+01 0.453E+01 -.111E-03 -.657E-04 0.794E-04
0.293E+02 -.621E+02 -.381E+02 -.328E+02 0.664E+02 0.387E+02 0.350E+01 -.434E+01 -.586E+00 0.557E-03 0.854E-03 0.167E-03
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-.642E+02 -.208E+02 0.386E+02 0.677E+02 0.244E+02 -.412E+02 -.354E+01 -.353E+01 0.261E+01 0.720E-03 -.123E-02 -.470E-03
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0.490E+02 0.443E+02 -.437E+02 -.513E+02 -.485E+02 0.466E+02 0.227E+01 0.420E+01 -.297E+01 -.709E-03 0.312E-03 -.373E-03
0.645E+02 -.316E+02 0.274E+02 -.685E+02 0.340E+02 -.306E+02 0.403E+01 -.232E+01 0.322E+01 -.864E-03 0.801E-03 -.621E-03
0.249E+02 0.427E+02 0.291E+02 -.250E+02 -.427E+02 -.291E+02 0.675E-01 -.158E-01 0.176E-01 0.497E-03 -.516E-03 -.590E-03
-----------------------------------------------------------------------------------------------
-.659E+01 -.315E+02 -.110E+02 -.131E-12 -.156E-12 -.497E-13 0.652E+01 0.315E+02 0.110E+02 0.662E-01 -.807E-02 -.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15877 6.41638 4.85660 -0.001576 -0.012667 0.013883
5.75130 7.90399 4.48223 -0.006984 0.004034 -0.008841
5.58525 6.12795 6.40926 0.017056 0.037610 0.019449
5.78760 5.22169 3.88960 0.008779 -0.015130 -0.005223
3.55489 6.30162 4.56857 0.011832 -0.013605 0.003787
5.39554 8.62626 3.29729 -0.003346 0.004402 -0.009752
6.06423 7.08412 7.36096 -0.023636 -0.041892 -0.019339
7.14101 4.74067 3.97365 -0.050270 0.013247 -0.011872
2.52670 6.81170 5.41721 0.004239 -0.005779 0.057226
5.74921 9.66029 3.41060 0.005431 -0.003146 0.008146
4.30308 8.63568 3.15004 0.018691 0.006844 -0.011600
5.86937 8.17947 2.40728 0.002280 0.007422 0.010751
5.36758 7.93053 7.46933 0.004639 0.001680 0.005495
7.04832 7.47713 7.06278 0.006359 0.007636 0.003382
6.15516 6.56993 8.32775 0.004176 -0.001265 0.000713
7.82590 5.43604 3.46543 -0.006206 0.017284 0.002156
7.16253 3.76791 3.46236 0.005483 0.008362 0.000253
7.44998 4.61051 5.02160 -0.018371 0.004674 0.000546
2.89515 7.58033 6.11988 -0.003004 -0.031264 -0.035371
2.08273 5.98786 5.99991 0.022286 0.028353 -0.014173
1.74564 7.26415 4.78884 -0.001458 -0.005539 -0.022629
4.76377 3.96344 3.17469 0.003600 -0.011263 0.013014
-----------------------------------------------------------------------------------
total drift: 0.000242 -0.005584 0.018648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0485587154 eV
energy without entropy= -115.9921897602 energy(sigma->0) = -116.02976906
d Force = 0.4723884E-04[-0.135E-04, 0.108E-03] d Energy = 0.3865439E-04 0.858E-05
d Force =-0.2098151E+00[-0.210E+00,-0.210E+00] d Ewald =-0.2098151E+00 0.914E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1719536E-03 (-0.2025079E-02)
number of electron 57.0000040 magnetization
augmentation part 3.0716946 magnetization
free energy = -0.116048733595E+03 energy without entropy= -0.115992364568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2832572E-04 (-0.3826194E-04)
number of electron 57.0000040 magnetization
augmentation part 3.0718782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0995
1.0995
free energy = -0.116048761920E+03 energy without entropy= -0.115992392869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.3276347E-05 (-0.1003758E-05)
number of electron 57.0000040 magnetization
augmentation part 3.0718782 magnetization
free energy = -0.116048758644E+03 energy without entropy= -0.115992389607E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6058 2 -79.7615 3 -79.7887 4 -80.2563 5 -79.7168
6 -58.8476 7 -58.9114 8 -58.9479 9 -58.9526 10 -41.0979
11 -41.1022 12 -41.1165 13 -41.1822 14 -41.1332 15 -41.1603
16 -41.2442 17 -41.1598 18 -41.2188 19 -41.2784 20 -41.1099
21 -41.1793 22 -39.1577
E-fermi : -2.8442 XC(G=0): -2.5486 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2127 2.00000
2 -24.4388 2.00000
3 -24.2650 2.00000
4 -24.1946 2.00000
5 -16.7044 2.00000
6 -16.1105 2.00000
7 -15.9955 2.00000
8 -15.9115 2.00000
9 -12.5977 2.00000
10 -11.3964 2.00000
11 -11.2434 2.00000
12 -11.1867 2.00000
13 -10.3190 2.00000
14 -10.2615 2.00000
15 -10.1059 2.00000
16 -10.0876 2.00000
17 -10.0218 2.00000
18 -9.7829 2.00000
19 -9.7046 2.00000
20 -9.6211 2.00000
21 -7.6198 2.00000
22 -7.1679 2.00000
23 -6.8878 2.00000
24 -6.6220 2.00000
25 -6.3930 2.00000
26 -6.1978 2.00000
27 -6.0476 2.00000
28 -5.6976 2.00000
29 -2.8396 0.96112
30 -0.2348 -0.00000
31 0.6976 -0.00000
32 0.8521 -0.00000
33 0.9986 -0.00000
34 1.0337 -0.00000
35 1.1984 -0.00000
36 1.2291 -0.00000
37 1.8522 -0.00000
38 1.8918 -0.00000
39 2.0785 -0.00000
40 2.1648 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4392 2.00000
3 -24.2655 2.00000
4 -24.1950 2.00000
5 -16.7040 2.00000
6 -16.1105 2.00000
7 -15.9958 2.00000
8 -15.9129 2.00000
9 -12.5972 2.00000
10 -11.3963 2.00000
11 -11.2437 2.00000
12 -11.1868 2.00000
13 -10.3207 2.00000
14 -10.2629 2.00000
15 -10.1068 2.00000
16 -10.0878 2.00000
17 -10.0203 2.00000
18 -9.7831 2.00000
19 -9.7079 2.00000
20 -9.6214 2.00000
21 -7.6221 2.00000
22 -7.1668 2.00000
23 -6.8873 2.00000
24 -6.6225 2.00000
25 -6.3949 2.00000
26 -6.1982 2.00000
27 -6.0483 2.00000
28 -5.7007 2.00000
29 -2.8417 0.97846
30 0.0207 -0.00000
31 0.2066 -0.00000
32 0.7665 -0.00000
33 1.0748 -0.00000
34 1.2988 -0.00000
35 1.3732 -0.00000
36 1.4097 -0.00000
37 1.6103 -0.00000
38 1.6498 -0.00000
39 1.7836 -0.00000
40 2.1335 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4392 2.00000
3 -24.2655 2.00000
4 -24.1951 2.00000
5 -16.7044 2.00000
6 -16.1109 2.00000
7 -15.9958 2.00000
8 -15.9117 2.00000
9 -12.5981 2.00000
10 -11.3972 2.00000
11 -11.2439 2.00000
12 -11.1871 2.00000
13 -10.3177 2.00000
14 -10.2619 2.00000
15 -10.1088 2.00000
16 -10.0882 2.00000
17 -10.0219 2.00000
18 -9.7837 2.00000
19 -9.7053 2.00000
20 -9.6214 2.00000
21 -7.6187 2.00000
22 -7.1696 2.00000
23 -6.8880 2.00000
24 -6.6231 2.00000
25 -6.3941 2.00000
26 -6.1975 2.00000
27 -6.0486 2.00000
28 -5.6986 2.00000
29 -2.8471 1.02395
30 -0.0756 -0.00000
31 0.3102 -0.00000
32 0.8690 -0.00000
33 0.9333 -0.00000
34 1.1910 -0.00000
35 1.2336 -0.00000
36 1.4811 -0.00000
37 1.5716 -0.00000
38 1.6902 -0.00000
39 1.8907 -0.00000
40 2.2617 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4392 2.00000
3 -24.2655 2.00000
4 -24.1951 2.00000
5 -16.7044 2.00000
6 -16.1102 2.00000
7 -15.9966 2.00000
8 -15.9117 2.00000
9 -12.5974 2.00000
10 -11.3967 2.00000
11 -11.2441 2.00000
12 -11.1890 2.00000
13 -10.3197 2.00000
14 -10.2629 2.00000
15 -10.1028 2.00000
16 -10.0884 2.00000
17 -10.0222 2.00000
18 -9.7843 2.00000
19 -9.7051 2.00000
20 -9.6221 2.00000
21 -7.6205 2.00000
22 -7.1685 2.00000
23 -6.8891 2.00000
24 -6.6228 2.00000
25 -6.3940 2.00000
26 -6.1976 2.00000
27 -6.0494 2.00000
28 -5.6979 2.00000
29 -2.8404 0.96753
30 -0.0308 -0.00000
31 0.1646 -0.00000
32 0.8503 -0.00000
33 1.1458 -0.00000
34 1.2127 -0.00000
35 1.3019 -0.00000
36 1.4194 -0.00000
37 1.4927 -0.00000
38 1.6775 -0.00000
39 1.8792 -0.00000
40 2.2096 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4392 2.00000
3 -24.2655 2.00000
4 -24.1950 2.00000
5 -16.7039 2.00000
6 -16.1107 2.00000
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10 -11.3966 2.00000
11 -11.2438 2.00000
12 -11.1866 2.00000
13 -10.3186 2.00000
14 -10.2627 2.00000
15 -10.1092 2.00000
16 -10.0879 2.00000
17 -10.0199 2.00000
18 -9.7833 2.00000
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21 -7.6201 2.00000
22 -7.1679 2.00000
23 -6.8864 2.00000
24 -6.6226 2.00000
25 -6.3955 2.00000
26 -6.1968 2.00000
27 -6.0483 2.00000
28 -5.7006 2.00000
29 -2.8484 1.03525
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31 0.2693 -0.00000
32 0.5633 -0.00000
33 0.7643 -0.00000
34 1.0959 -0.00000
35 1.2855 -0.00000
36 1.4802 -0.00000
37 1.6691 -0.00000
38 1.8472 -0.00000
39 1.9143 -0.00000
40 2.0236 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4391 2.00000
3 -24.2655 2.00000
4 -24.1951 2.00000
5 -16.7043 2.00000
6 -16.1104 2.00000
7 -15.9965 2.00000
8 -15.9117 2.00000
9 -12.5974 2.00000
10 -11.3971 2.00000
11 -11.2441 2.00000
12 -11.1886 2.00000
13 -10.3179 2.00000
14 -10.2628 2.00000
15 -10.1053 2.00000
16 -10.0885 2.00000
17 -10.0219 2.00000
18 -9.7847 2.00000
19 -9.7051 2.00000
20 -9.6215 2.00000
21 -7.6185 2.00000
22 -7.1693 2.00000
23 -6.8885 2.00000
24 -6.6230 2.00000
25 -6.3943 2.00000
26 -6.1959 2.00000
27 -6.0492 2.00000
28 -5.6979 2.00000
29 -2.8470 1.02338
30 0.1252 -0.00000
31 0.2590 -0.00000
32 0.5505 -0.00000
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34 1.0785 -0.00000
35 1.3878 -0.00000
36 1.5200 -0.00000
37 1.7338 -0.00000
38 1.7933 -0.00000
39 1.9096 -0.00000
40 2.1171 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4392 2.00000
3 -24.2654 2.00000
4 -24.1951 2.00000
5 -16.7038 2.00000
6 -16.1100 2.00000
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11 -11.2440 2.00000
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14 -10.2639 2.00000
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19 -9.7078 2.00000
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26 -6.1970 2.00000
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36 1.5738 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2128 2.00000
2 -24.4389 2.00000
3 -24.2651 2.00000
4 -24.1946 2.00000
5 -16.7036 2.00000
6 -16.1100 2.00000
7 -15.9964 2.00000
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12 -11.1878 2.00000
13 -10.3185 2.00000
14 -10.2634 2.00000
15 -10.1051 2.00000
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19 -9.7074 2.00000
20 -9.6210 2.00000
21 -7.6197 2.00000
22 -7.1667 2.00000
23 -6.8862 2.00000
24 -6.6220 2.00000
25 -6.3947 2.00000
26 -6.1948 2.00000
27 -6.0482 2.00000
28 -5.6990 2.00000
29 -2.8479 1.03078
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31 0.4249 -0.00000
32 0.4861 -0.00000
33 0.6947 -0.00000
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35 0.9314 -0.00000
36 1.2291 -0.00000
37 1.3578 -0.00000
38 2.0446 -0.00000
39 2.2470 -0.00000
40 2.3177 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.195 -0.008 -0.005 0.001 -0.014 -0.009 0.001
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.009 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.883 -6.848 -0.033 0.075 -0.078 0.006 -0.033 0.028
-6.848 3.825 0.065 -0.027 0.045 -0.014 0.015 -0.015
-0.033 0.065 5.866 0.042 0.192 -1.925 -0.027 -0.086
0.075 -0.027 0.042 5.849 0.333 -0.027 -1.918 -0.143
-0.078 0.045 0.192 0.333 5.922 -0.086 -0.142 -1.928
0.006 -0.014 -1.925 -0.027 -0.086 0.656 0.012 0.034
-0.033 0.015 -0.027 -1.918 -0.142 0.012 0.654 0.056
0.028 -0.015 -0.086 -0.143 -1.928 0.034 0.056 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.66847 382.70272 622.18904 -220.27282 94.27110 -12.94745
Hartree 1474.29658 1187.17698 1351.89981 -154.06182 59.24644 -23.02263
E(xc) -233.50364 -233.67009 -233.54869 -0.06878 0.22274 0.12267
Local -2873.14619 -2199.11070 -2593.98271 367.29876 -147.05007 39.38861
n-local -115.97843 -119.52936 -117.73597 -1.83426 0.84854 0.37162
augment 21.84802 22.78034 22.10660 0.54040 -0.51313 -0.25723
Kinetic 929.69489 943.44534 933.14511 8.44278 -6.98580 -3.59959
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8727611 -3.9572257 -3.6792732 0.0442596 0.0398334 0.0559901
in kB -6.2048501 -6.3401774 -5.8948482 0.0709117 0.0638202 0.0897060
external PRESSURE = -6.1466252 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.793E+01 0.189E+02 0.424E+01 -.821E+01 -.167E+02 -.291E+01 0.258E+00 -.221E+01 -.130E+01 0.346E-02 0.102E-02 0.505E-03
-.139E+03 -.195E+03 -.315E+02 0.160E+03 0.206E+03 0.556E+02 -.215E+02 -.114E+02 -.241E+02 0.185E-01 -.360E-02 -.399E-02
-.168E+02 0.165E+03 -.190E+03 0.128E+02 -.198E+03 0.198E+03 0.399E+01 0.325E+02 -.735E+01 0.224E-02 -.111E-01 0.599E-02
0.276E+02 0.161E+03 0.170E+03 -.487E+02 -.170E+03 -.190E+03 0.212E+02 0.911E+01 0.203E+02 0.184E-01 -.174E-01 0.109E-02
0.189E+03 0.951E+02 0.133E+03 -.196E+03 -.113E+03 -.163E+03 0.642E+01 0.176E+02 0.296E+02 0.431E-02 0.477E-02 -.404E-02
0.111E+02 -.155E+03 0.160E+03 -.127E+02 0.159E+03 -.166E+03 0.163E+01 -.382E+01 0.557E+01 -.130E-02 -.580E-03 0.346E-02
-.758E+02 -.914E+02 -.185E+03 0.783E+02 0.959E+02 0.189E+03 -.251E+01 -.453E+01 -.479E+01 0.101E-02 0.178E-02 -.818E-03
-.183E+03 0.115E+03 0.383E+02 0.190E+03 -.118E+03 -.380E+02 -.696E+01 0.295E+01 -.293E+00 0.666E-02 -.652E-02 -.261E-02
0.191E+03 -.464E+02 -.859E+02 -.196E+03 0.485E+02 0.898E+02 0.533E+01 -.201E+01 -.386E+01 -.382E-02 0.324E-02 -.295E-02
-.199E+02 -.747E+02 0.117E+02 0.217E+02 0.801E+02 -.112E+02 -.181E+01 -.538E+01 -.569E+00 -.385E-03 0.121E-03 0.441E-03
0.633E+02 -.303E+02 0.349E+02 -.689E+02 0.304E+02 -.357E+02 0.556E+01 -.789E-01 0.793E+00 -.245E-03 -.122E-03 0.117E-02
-.279E+02 0.401E-01 0.725E+02 0.303E+02 -.226E+01 -.771E+02 -.239E+01 0.223E+01 0.453E+01 -.126E-03 -.433E-03 -.107E-04
0.293E+02 -.621E+02 -.381E+02 -.328E+02 0.664E+02 0.387E+02 0.350E+01 -.435E+01 -.588E+00 0.324E-03 0.629E-03 -.196E-03
-.702E+02 -.344E+02 -.141E+02 0.753E+02 0.365E+02 0.126E+02 -.503E+01 -.205E+01 0.151E+01 0.127E-03 0.426E-03 -.576E-03
-.143E+02 0.208E+02 -.728E+02 0.148E+02 -.234E+02 0.778E+02 -.472E+00 0.266E+01 -.502E+01 0.562E-04 0.517E-03 0.418E-03
-.642E+02 -.208E+02 0.386E+02 0.677E+02 0.244E+02 -.412E+02 -.354E+01 -.353E+01 0.261E+01 0.619E-03 -.196E-02 -.104E-03
-.236E+02 0.686E+02 0.349E+02 0.237E+02 -.736E+02 -.376E+02 -.113E+00 0.506E+01 0.265E+01 0.582E-03 0.471E-03 0.529E-03
-.471E+02 0.320E+02 -.518E+02 0.487E+02 -.327E+02 0.572E+02 -.161E+01 0.710E+00 -.540E+01 0.169E-02 -.115E-02 -.117E-02
0.167E+02 -.531E+02 -.528E+02 -.149E+02 0.570E+02 0.563E+02 -.175E+01 -.387E+01 -.356E+01 -.340E-03 0.108E-02 0.265E-03
0.490E+02 0.443E+02 -.437E+02 -.513E+02 -.485E+02 0.467E+02 0.227E+01 0.421E+01 -.297E+01 -.117E-02 -.502E-03 -.212E-03
0.645E+02 -.316E+02 0.274E+02 -.685E+02 0.339E+02 -.306E+02 0.403E+01 -.232E+01 0.322E+01 -.504E-03 0.652E-03 -.403E-03
0.249E+02 0.427E+02 0.291E+02 -.249E+02 -.427E+02 -.291E+02 0.675E-01 -.159E-01 0.176E-01 0.589E-03 -.312E-03 -.416E-03
-----------------------------------------------------------------------------------------------
-.661E+01 -.314E+02 -.110E+02 0.355E-14 -.995E-13 -.355E-13 0.656E+01 0.315E+02 0.110E+02 0.507E-01 -.289E-01 -.362E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15857 6.41650 4.85632 -0.009715 -0.006757 0.019894
5.75055 7.90422 4.48232 -0.005238 0.010243 -0.014953
5.58530 6.12836 6.40891 0.015191 0.029189 0.015875
5.78695 5.22239 3.88922 0.018313 -0.029362 -0.014903
3.55470 6.30131 4.56864 0.016714 -0.018158 0.001147
5.39586 8.62630 3.29684 -0.001310 0.008835 -0.006749
6.06419 7.08354 7.36093 -0.018859 -0.037427 -0.011427
7.14033 4.74123 3.97357 -0.046084 0.014598 -0.009407
2.52704 6.81114 5.41758 -0.004325 0.008701 0.044884
5.74982 9.66036 3.41046 0.002680 -0.007733 0.006410
4.30361 8.63578 3.14850 0.016385 0.008111 -0.009412
5.86993 8.17947 2.40702 0.005616 0.005629 0.011967
5.36795 7.92998 7.46978 -0.000999 0.005832 0.006845
7.04817 7.47707 7.06339 0.010917 0.007105 0.000235
6.15538 6.56918 8.32764 0.002697 -0.002527 -0.000509
7.82534 5.43705 3.46590 -0.007297 0.014843 0.003763
7.16316 3.76828 3.46242 -0.000401 0.013186 0.000139
7.44843 4.61105 5.02181 -0.016237 0.005071 -0.000498
2.89538 7.58008 6.11959 0.000216 -0.027120 -0.030153
2.08324 5.98798 6.00057 0.018324 0.018246 -0.009291
1.74588 7.26371 4.78899 0.000480 -0.009055 -0.016697
4.76391 3.96268 3.17543 0.002931 -0.011450 0.012839
-----------------------------------------------------------------------------------
total drift: -0.000896 -0.003160 0.018198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0487586441 eV
energy without entropy= -115.9923896075 energy(sigma->0) = -116.02996897
d Force = 0.2045728E-03[ 0.179E-03, 0.230E-03] d Energy = 0.1999287E-03 0.464E-05
d Force =-0.5549224E+00[-0.555E+00,-0.555E+00] d Ewald =-0.5549221E+00-0.318E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000200 1 .order -0.000205 -0.000230 -0.000179
(g-gl).g = 0.102E-02 g.g = 0.899E-03 gl.gl = 0.807E-03
g(Force) = 0.899E-03 g(Stress)= 0.000E+00 ortho =-0.433E-04
gamma = 1.26742
trial = 0.27282
opt step = 1.09128 (harmonic = 1.22430) maximal distance =0.00404054
next E = -116.049075 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3248236E-04 (-0.1838885E-01)
number of electron 57.0000032 magnetization
augmentation part 3.0723286 magnetization
free energy = -0.116048794403E+03 energy without entropy= -0.115992425102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2692660E-03 (-0.3605123E-03)
number of electron 57.0000032 magnetization
augmentation part 3.0729466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
1.0545
free energy = -0.116049063669E+03 energy without entropy= -0.115992694311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3220360E-04 (-0.9711882E-05)
number of electron 57.0000032 magnetization
augmentation part 3.0727797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
0.9768 2.2005
free energy = -0.116049031465E+03 energy without entropy= -0.115992662167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6861956E-06 (-0.9708909E-05)
number of electron 57.0000032 magnetization
augmentation part 3.0727797 magnetization
free energy = -0.116049030779E+03 energy without entropy= -0.115992661527E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6012 2 -79.7655 3 -79.7912 4 -80.2560 5 -79.7116
6 -58.8494 7 -58.9072 8 -58.9539 9 -58.9455 10 -41.0950
11 -41.1055 12 -41.1181 13 -41.1826 14 -41.1312 15 -41.1552
16 -41.2447 17 -41.1624 18 -41.2192 19 -41.2797 20 -41.1169
21 -41.1684 22 -39.1602
E-fermi : -2.8472 XC(G=0): -2.5475 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4433 2.00000
3 -24.2705 2.00000
4 -24.1977 2.00000
5 -16.7062 2.00000
6 -16.1130 2.00000
7 -15.9967 2.00000
8 -15.9106 2.00000
9 -12.6014 2.00000
10 -11.4017 2.00000
11 -11.2454 2.00000
12 -11.1917 2.00000
13 -10.3216 2.00000
14 -10.2637 2.00000
15 -10.1069 2.00000
16 -10.0893 2.00000
17 -10.0217 2.00000
18 -9.7840 2.00000
19 -9.7030 2.00000
20 -9.6212 2.00000
21 -7.6218 2.00000
22 -7.1643 2.00000
23 -6.8891 2.00000
24 -6.6182 2.00000
25 -6.3944 2.00000
26 -6.2004 2.00000
27 -6.0463 2.00000
28 -5.6960 2.00000
29 -2.8426 0.96125
30 -0.2331 -0.00000
31 0.6990 -0.00000
32 0.8552 -0.00000
33 1.0009 -0.00000
34 1.0352 -0.00000
35 1.1987 -0.00000
36 1.2287 -0.00000
37 1.8560 -0.00000
38 1.8960 -0.00000
39 2.0783 -0.00000
40 2.1670 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4437 2.00000
3 -24.2710 2.00000
4 -24.1981 2.00000
5 -16.7059 2.00000
6 -16.1130 2.00000
7 -15.9969 2.00000
8 -15.9120 2.00000
9 -12.6010 2.00000
10 -11.4017 2.00000
11 -11.2457 2.00000
12 -11.1918 2.00000
13 -10.3233 2.00000
14 -10.2652 2.00000
15 -10.1079 2.00000
16 -10.0895 2.00000
17 -10.0202 2.00000
18 -9.7841 2.00000
19 -9.7062 2.00000
20 -9.6215 2.00000
21 -7.6240 2.00000
22 -7.1632 2.00000
23 -6.8886 2.00000
24 -6.6187 2.00000
25 -6.3964 2.00000
26 -6.2008 2.00000
27 -6.0470 2.00000
28 -5.6991 2.00000
29 -2.8446 0.97843
30 0.0218 -0.00000
31 0.2088 -0.00000
32 0.7700 -0.00000
33 1.0763 -0.00000
34 1.3000 -0.00000
35 1.3745 -0.00000
36 1.4121 -0.00000
37 1.6111 -0.00000
38 1.6506 -0.00000
39 1.7830 -0.00000
40 2.1359 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4437 2.00000
3 -24.2710 2.00000
4 -24.1982 2.00000
5 -16.7062 2.00000
6 -16.1135 2.00000
7 -15.9969 2.00000
8 -15.9108 2.00000
9 -12.6018 2.00000
10 -11.4025 2.00000
11 -11.2459 2.00000
12 -11.1920 2.00000
13 -10.3203 2.00000
14 -10.2642 2.00000
15 -10.1099 2.00000
16 -10.0900 2.00000
17 -10.0219 2.00000
18 -9.7848 2.00000
19 -9.7035 2.00000
20 -9.6216 2.00000
21 -7.6207 2.00000
22 -7.1660 2.00000
23 -6.8894 2.00000
24 -6.6193 2.00000
25 -6.3955 2.00000
26 -6.2001 2.00000
27 -6.0473 2.00000
28 -5.6970 2.00000
29 -2.8500 1.02397
30 -0.0733 -0.00000
31 0.3101 -0.00000
32 0.8739 -0.00000
33 0.9347 -0.00000
34 1.1925 -0.00000
35 1.2346 -0.00000
36 1.4813 -0.00000
37 1.5730 -0.00000
38 1.6897 -0.00000
39 1.8924 -0.00000
40 2.2655 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4437 2.00000
3 -24.2710 2.00000
4 -24.1982 2.00000
5 -16.7063 2.00000
6 -16.1127 2.00000
7 -15.9977 2.00000
8 -15.9108 2.00000
9 -12.6011 2.00000
10 -11.4020 2.00000
11 -11.2462 2.00000
12 -11.1939 2.00000
13 -10.3224 2.00000
14 -10.2651 2.00000
15 -10.1038 2.00000
16 -10.0902 2.00000
17 -10.0221 2.00000
18 -9.7853 2.00000
19 -9.7035 2.00000
20 -9.6222 2.00000
21 -7.6224 2.00000
22 -7.1649 2.00000
23 -6.8904 2.00000
24 -6.6190 2.00000
25 -6.3954 2.00000
26 -6.2002 2.00000
27 -6.0481 2.00000
28 -5.6963 2.00000
29 -2.8434 0.96765
30 -0.0281 -0.00000
31 0.1642 -0.00000
32 0.8543 -0.00000
33 1.1481 -0.00000
34 1.2145 -0.00000
35 1.3015 -0.00000
36 1.4208 -0.00000
37 1.4942 -0.00000
38 1.6809 -0.00000
39 1.8793 -0.00000
40 2.2113 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4437 2.00000
3 -24.2710 2.00000
4 -24.1981 2.00000
5 -16.7057 2.00000
6 -16.1132 2.00000
7 -15.9969 2.00000
8 -15.9120 2.00000
9 -12.6010 2.00000
10 -11.4019 2.00000
11 -11.2458 2.00000
12 -11.1915 2.00000
13 -10.3213 2.00000
14 -10.2650 2.00000
15 -10.1103 2.00000
16 -10.0896 2.00000
17 -10.0198 2.00000
18 -9.7843 2.00000
19 -9.7063 2.00000
20 -9.6214 2.00000
21 -7.6220 2.00000
22 -7.1643 2.00000
23 -6.8877 2.00000
24 -6.6188 2.00000
25 -6.3969 2.00000
26 -6.1994 2.00000
27 -6.0471 2.00000
28 -5.6990 2.00000
29 -2.8513 1.03513
30 0.2070 -0.00000
31 0.2709 -0.00000
32 0.5645 -0.00000
33 0.7672 -0.00000
34 1.0962 -0.00000
35 1.2884 -0.00000
36 1.4818 -0.00000
37 1.6688 -0.00000
38 1.8492 -0.00000
39 1.9147 -0.00000
40 2.0259 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4436 2.00000
3 -24.2710 2.00000
4 -24.1982 2.00000
5 -16.7061 2.00000
6 -16.1130 2.00000
7 -15.9977 2.00000
8 -15.9108 2.00000
9 -12.6011 2.00000
10 -11.4024 2.00000
11 -11.2462 2.00000
12 -11.1935 2.00000
13 -10.3205 2.00000
14 -10.2651 2.00000
15 -10.1063 2.00000
16 -10.0903 2.00000
17 -10.0219 2.00000
18 -9.7857 2.00000
19 -9.7034 2.00000
20 -9.6217 2.00000
21 -7.6205 2.00000
22 -7.1657 2.00000
23 -6.8898 2.00000
24 -6.6192 2.00000
25 -6.3957 2.00000
26 -6.1985 2.00000
27 -6.0479 2.00000
28 -5.6963 2.00000
29 -2.8499 1.02343
30 0.1284 -0.00000
31 0.2594 -0.00000
32 0.5516 -0.00000
33 0.7611 -0.00000
34 1.0830 -0.00000
35 1.3904 -0.00000
36 1.5231 -0.00000
37 1.7349 -0.00000
38 1.7937 -0.00000
39 1.9113 -0.00000
40 2.1191 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4437 2.00000
3 -24.2709 2.00000
4 -24.1982 2.00000
5 -16.7057 2.00000
6 -16.1125 2.00000
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8 -15.9119 2.00000
9 -12.6002 2.00000
10 -11.4012 2.00000
11 -11.2461 2.00000
12 -11.1933 2.00000
13 -10.3234 2.00000
14 -10.2662 2.00000
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16 -10.0899 2.00000
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18 -9.7849 2.00000
19 -9.7062 2.00000
20 -9.6219 2.00000
21 -7.6241 2.00000
22 -7.1627 2.00000
23 -6.8887 2.00000
24 -6.6189 2.00000
25 -6.3966 2.00000
26 -6.1996 2.00000
27 -6.0476 2.00000
28 -5.6984 2.00000
29 -2.8448 0.97950
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31 0.2839 -0.00000
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33 0.6858 -0.00000
34 1.0501 -0.00000
35 1.4085 -0.00000
36 1.5749 -0.00000
37 1.8041 -0.00000
38 1.8476 -0.00000
39 1.9912 -0.00000
40 2.1816 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4434 2.00000
3 -24.2706 2.00000
4 -24.1978 2.00000
5 -16.7054 2.00000
6 -16.1125 2.00000
7 -15.9975 2.00000
8 -15.9118 2.00000
9 -12.6000 2.00000
10 -11.4013 2.00000
11 -11.2458 2.00000
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14 -10.2657 2.00000
15 -10.1061 2.00000
16 -10.0896 2.00000
17 -10.0196 2.00000
18 -9.7848 2.00000
19 -9.7056 2.00000
20 -9.6212 2.00000
21 -7.6217 2.00000
22 -7.1631 2.00000
23 -6.8875 2.00000
24 -6.6182 2.00000
25 -6.3961 2.00000
26 -6.1974 2.00000
27 -6.0469 2.00000
28 -5.6974 2.00000
29 -2.8508 1.03065
30 0.3983 -0.00000
31 0.4267 -0.00000
32 0.4888 -0.00000
33 0.6972 -0.00000
34 0.8720 -0.00000
35 0.9323 -0.00000
36 1.2299 -0.00000
37 1.3577 -0.00000
38 2.0477 -0.00000
39 2.2504 -0.00000
40 2.3228 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.365 38.195 -0.008 -0.005 0.001 -0.014 -0.008 0.002
-0.006 -0.008 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.005 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.911 -6.865 -0.036 0.067 -0.072 0.008 -0.030 0.026
-6.865 3.835 0.067 -0.023 0.041 -0.015 0.013 -0.013
-0.036 0.067 5.884 0.051 0.192 -1.932 -0.030 -0.086
0.067 -0.023 0.051 5.859 0.330 -0.030 -1.923 -0.141
-0.072 0.041 0.192 0.330 5.928 -0.086 -0.141 -1.930
0.008 -0.015 -1.932 -0.030 -0.086 0.659 0.013 0.034
-0.030 0.013 -0.030 -1.923 -0.141 0.013 0.655 0.056
0.026 -0.013 -0.086 -0.141 -1.930 0.034 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.10902 382.52247 624.58941 -219.71494 94.74374 -13.47737
Hartree 1474.21226 1187.02915 1353.61514 -153.69877 59.28239 -23.24758
E(xc) -233.52680 -233.69113 -233.56644 -0.06820 0.22300 0.12205
Local -2872.59381 -2198.79270 -2597.99422 366.40571 -147.49735 40.08461
n-local -116.00716 -119.53868 -117.75233 -1.83171 0.86180 0.36034
augment 21.85375 22.78413 22.10060 0.53822 -0.51429 -0.25390
Kinetic 929.92093 943.54964 933.08499 8.40178 -6.99350 -3.58408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7842857 -3.8895782 -3.6753142 0.0320974 0.1057957 0.0040612
in kB -6.0630967 -6.2317940 -5.8885050 0.0514257 0.1695035 0.0065068
external PRESSURE = -6.0611319 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.797E+01 0.188E+02 0.415E+01 -.824E+01 -.166E+02 -.286E+01 0.245E+00 -.217E+01 -.125E+01 0.318E-03 -.998E-02 -.501E-02
-.138E+03 -.195E+03 -.317E+02 0.160E+03 0.207E+03 0.558E+02 -.214E+02 -.115E+02 -.242E+02 -.609E-02 -.886E-02 0.581E-04
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0.275E+02 0.161E+03 0.170E+03 -.486E+02 -.170E+03 -.191E+03 0.212E+02 0.908E+01 0.204E+02 -.110E-01 0.128E-01 -.221E-02
0.190E+03 0.953E+02 0.133E+03 -.196E+03 -.113E+03 -.163E+03 0.642E+01 0.176E+02 0.297E+02 0.301E-02 -.679E-02 -.664E-03
0.108E+02 -.155E+03 0.160E+03 -.124E+02 0.159E+03 -.166E+03 0.161E+01 -.382E+01 0.558E+01 0.768E-04 0.706E-03 -.876E-02
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0.191E+03 -.464E+02 -.862E+02 -.197E+03 0.484E+02 0.901E+02 0.531E+01 -.198E+01 -.389E+01 0.707E-02 -.629E-02 -.225E-02
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0.633E+02 -.302E+02 0.351E+02 -.688E+02 0.303E+02 -.359E+02 0.556E+01 -.793E-01 0.812E+00 -.242E-03 -.366E-03 -.812E-03
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0.293E+02 -.621E+02 -.382E+02 -.328E+02 0.665E+02 0.388E+02 0.350E+01 -.436E+01 -.597E+00 0.474E-03 -.719E-03 0.973E-04
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0.645E+02 -.316E+02 0.273E+02 -.685E+02 0.339E+02 -.306E+02 0.402E+01 -.232E+01 0.322E+01 0.718E-03 -.694E-03 -.357E-03
0.248E+02 0.428E+02 0.290E+02 -.249E+02 -.428E+02 -.290E+02 0.676E-01 -.162E-01 0.176E-01 0.905E-03 0.187E-02 0.385E-03
-----------------------------------------------------------------------------------------------
-.664E+01 -.314E+02 -.111E+02 0.497E-13 0.107E-12 -.284E-13 0.667E+01 0.314E+02 0.112E+02 -.149E-01 -.149E-01 -.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15797 6.41685 4.85549 -0.029287 0.013662 0.043533
5.74828 7.90491 4.48262 0.006858 0.025482 -0.037875
5.58543 6.12959 6.40789 0.006349 -0.002531 0.003235
5.78502 5.22451 3.88808 0.053573 -0.081758 -0.045028
3.55416 6.30037 4.56886 0.032011 -0.028254 -0.006271
5.39683 8.62641 3.29548 0.002389 0.022213 0.007674
6.06409 7.08183 7.36083 -0.002644 -0.021369 0.013767
7.13829 4.74293 3.97333 -0.027708 0.015749 -0.004589
2.52808 6.80947 5.41868 -0.037389 0.057411 -0.001036
5.75164 9.66056 3.41004 -0.006948 -0.020793 0.001886
4.30522 8.63606 3.14389 0.007963 0.012297 -0.001981
5.87160 8.17947 2.40624 0.014833 0.000324 0.015306
5.36904 7.92832 7.47113 -0.019183 0.019467 0.010590
7.04772 7.47690 7.06525 0.023033 0.006450 -0.009385
6.15604 6.56692 8.32732 -0.002682 -0.005717 -0.003183
7.82367 5.44008 3.46732 -0.011384 0.005784 0.009361
7.16507 3.76940 3.46262 -0.018140 0.029574 0.000734
7.44376 4.61268 5.02243 -0.009326 0.006370 -0.005263
2.89610 7.57930 6.11870 0.009230 -0.010087 -0.012320
2.08477 5.98834 6.00256 0.002646 -0.013861 0.007236
1.74662 7.26238 4.78943 0.005749 -0.019157 0.001317
4.76431 3.96038 3.17766 0.000058 -0.011256 0.012290
-----------------------------------------------------------------------------------
total drift: 0.020610 -0.014454 0.018181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0490307791 eV
energy without entropy= -115.9926615266 energy(sigma->0) = -116.03024103
d Force = 0.2277214E-03[-0.813E-04, 0.537E-03] d Energy = 0.2721350E-03-0.444E-04
d Force =-0.1660657E+01[-0.166E+01,-0.166E+01] d Ewald =-0.1660657E+01 0.984E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2237549E-03 (-0.2785835E-02)
number of electron 57.0000031 magnetization
augmentation part 3.0728928 magnetization
free energy = -0.116049255220E+03 energy without entropy= -0.115992885977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4652469E-04 (-0.6787341E-04)
number of electron 57.0000031 magnetization
augmentation part 3.0731090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
0.9796
free energy = -0.116049301745E+03 energy without entropy= -0.115992932519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4467870E-05 (-0.2105404E-05)
number of electron 57.0000031 magnetization
augmentation part 3.0731090 magnetization
free energy = -0.116049297277E+03 energy without entropy= -0.115992928072E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6032 2 -79.7617 3 -79.7954 4 -80.2611 5 -79.7166
6 -58.8484 7 -58.9086 8 -58.9487 9 -58.9472 10 -41.0983
11 -41.1052 12 -41.1185 13 -41.1784 14 -41.1267 15 -41.1581
16 -41.2419 17 -41.1588 18 -41.2151 19 -41.2873 20 -41.1182
21 -41.1721 22 -39.1593
E-fermi : -2.8461 XC(G=0): -2.5463 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2222 2.00000
2 -24.4492 2.00000
3 -24.2742 2.00000
4 -24.1992 2.00000
5 -16.7070 2.00000
6 -16.1135 2.00000
7 -15.9966 2.00000
8 -15.9111 2.00000
9 -12.6035 2.00000
10 -11.4038 2.00000
11 -11.2475 2.00000
12 -11.1944 2.00000
13 -10.3244 2.00000
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34 1.0358 -0.00000
35 1.1991 -0.00000
36 1.2297 -0.00000
37 1.8577 -0.00000
38 1.8973 -0.00000
39 2.0804 -0.00000
40 2.1666 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2226 2.00000
2 -24.4496 2.00000
3 -24.2747 2.00000
4 -24.1996 2.00000
5 -16.7067 2.00000
6 -16.1135 2.00000
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14 -10.2663 2.00000
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18 -9.7845 2.00000
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24 -6.6204 2.00000
25 -6.3941 2.00000
26 -6.2012 2.00000
27 -6.0491 2.00000
28 -5.7006 2.00000
29 -2.8436 0.97842
30 0.0232 -0.00000
31 0.2088 -0.00000
32 0.7704 -0.00000
33 1.0780 -0.00000
34 1.3008 -0.00000
35 1.3754 -0.00000
36 1.4127 -0.00000
37 1.6121 -0.00000
38 1.6516 -0.00000
39 1.7834 -0.00000
40 2.1382 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2226 2.00000
2 -24.4496 2.00000
3 -24.2746 2.00000
4 -24.1996 2.00000
5 -16.7070 2.00000
6 -16.1140 2.00000
7 -15.9968 2.00000
8 -15.9113 2.00000
9 -12.6039 2.00000
10 -11.4046 2.00000
11 -11.2480 2.00000
12 -11.1947 2.00000
13 -10.3231 2.00000
14 -10.2653 2.00000
15 -10.1124 2.00000
16 -10.0905 2.00000
17 -10.0231 2.00000
18 -9.7852 2.00000
19 -9.7049 2.00000
20 -9.6238 2.00000
21 -7.6175 2.00000
22 -7.1672 2.00000
23 -6.8893 2.00000
24 -6.6209 2.00000
25 -6.3933 2.00000
26 -6.2005 2.00000
27 -6.0494 2.00000
28 -5.6985 2.00000
29 -2.8490 1.02399
30 -0.0730 -0.00000
31 0.3123 -0.00000
32 0.8743 -0.00000
33 0.9349 -0.00000
34 1.1933 -0.00000
35 1.2348 -0.00000
36 1.4821 -0.00000
37 1.5741 -0.00000
38 1.6904 -0.00000
39 1.8943 -0.00000
40 2.2660 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4497 2.00000
3 -24.2747 2.00000
4 -24.1997 2.00000
5 -16.7070 2.00000
6 -16.1132 2.00000
7 -15.9976 2.00000
8 -15.9113 2.00000
9 -12.6031 2.00000
10 -11.4041 2.00000
11 -11.2483 2.00000
12 -11.1966 2.00000
13 -10.3252 2.00000
14 -10.2662 2.00000
15 -10.1063 2.00000
16 -10.0906 2.00000
17 -10.0233 2.00000
18 -9.7857 2.00000
19 -9.7049 2.00000
20 -9.6245 2.00000
21 -7.6193 2.00000
22 -7.1661 2.00000
23 -6.8903 2.00000
24 -6.6207 2.00000
25 -6.3932 2.00000
26 -6.2006 2.00000
27 -6.0502 2.00000
28 -5.6978 2.00000
29 -2.8423 0.96764
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32 0.8554 -0.00000
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36 1.4215 -0.00000
37 1.4953 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2226 2.00000
2 -24.4496 2.00000
3 -24.2747 2.00000
4 -24.1996 2.00000
5 -16.7065 2.00000
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25 -6.3947 2.00000
26 -6.1998 2.00000
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28 -5.7005 2.00000
29 -2.8503 1.03514
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4496 2.00000
3 -24.2746 2.00000
4 -24.1996 2.00000
5 -16.7069 2.00000
6 -16.1135 2.00000
7 -15.9976 2.00000
8 -15.9113 2.00000
9 -12.6032 2.00000
10 -11.4045 2.00000
11 -11.2483 2.00000
12 -11.1961 2.00000
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14 -10.2662 2.00000
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18 -9.7861 2.00000
19 -9.7047 2.00000
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23 -6.8897 2.00000
24 -6.6208 2.00000
25 -6.3935 2.00000
26 -6.1989 2.00000
27 -6.0500 2.00000
28 -5.6977 2.00000
29 -2.8489 1.02345
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40 2.1195 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2226 2.00000
2 -24.4496 2.00000
3 -24.2746 2.00000
4 -24.1996 2.00000
5 -16.7065 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4493 2.00000
3 -24.2743 2.00000
4 -24.1992 2.00000
5 -16.7062 2.00000
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19 -9.7070 2.00000
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23 -6.8874 2.00000
24 -6.6198 2.00000
25 -6.3939 2.00000
26 -6.1978 2.00000
27 -6.0490 2.00000
28 -5.6989 2.00000
29 -2.8498 1.03066
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36 1.2311 -0.00000
37 1.3588 -0.00000
38 2.0501 -0.00000
39 2.2515 -0.00000
40 2.3218 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.195 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.911 -6.865 -0.036 0.075 -0.081 0.008 -0.033 0.029
-6.865 3.834 0.067 -0.027 0.046 -0.015 0.015 -0.015
-0.036 0.067 5.875 0.047 0.195 -1.929 -0.029 -0.087
0.075 -0.027 0.047 5.861 0.335 -0.029 -1.923 -0.143
-0.081 0.046 0.195 0.335 5.933 -0.087 -0.143 -1.932
0.008 -0.015 -1.929 -0.029 -0.087 0.657 0.013 0.035
-0.033 0.015 -0.029 -1.923 -0.143 0.013 0.656 0.057
0.029 -0.015 -0.087 -0.143 -1.932 0.035 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.99461 382.31446 625.23841 -219.48791 94.68639 -13.19771
Hartree 1474.01163 1187.08002 1354.08263 -153.61159 59.30769 -23.29277
E(xc) -233.53350 -233.69608 -233.57189 -0.06844 0.22365 0.12203
Local -2872.26845 -2198.63991 -2599.06570 366.11272 -147.47625 39.91025
n-local -116.01541 -119.57904 -117.76467 -1.81887 0.85227 0.36801
augment 21.85584 22.78906 22.10156 0.53711 -0.51449 -0.25511
Kinetic 930.00940 943.62565 933.09385 8.37396 -6.99470 -3.60847
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6983572 -3.8582943 -3.6382922 0.0369649 0.0845537 0.0462270
in kB -5.9254241 -6.1816716 -5.8291893 0.0592243 0.1354701 0.0740638
external PRESSURE = -5.9787617 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.784E+01 0.188E+02 0.420E+01 -.815E+01 -.166E+02 -.291E+01 0.303E+00 -.220E+01 -.128E+01 0.261E-02 0.348E-02 0.423E-02
-.138E+03 -.195E+03 -.318E+02 0.159E+03 0.207E+03 0.559E+02 -.213E+02 -.114E+02 -.242E+02 0.141E-01 -.177E-01 0.145E-01
-.170E+02 0.165E+03 -.190E+03 0.130E+02 -.197E+03 0.197E+03 0.401E+01 0.325E+02 -.722E+01 -.310E-02 -.103E-01 0.963E-02
0.277E+02 0.161E+03 0.170E+03 -.490E+02 -.170E+03 -.191E+03 0.213E+02 0.905E+01 0.204E+02 -.556E-02 0.135E-01 0.263E-01
0.190E+03 0.954E+02 0.133E+03 -.196E+03 -.113E+03 -.163E+03 0.647E+01 0.176E+02 0.297E+02 -.122E-01 0.182E-01 0.445E-02
0.107E+02 -.155E+03 0.160E+03 -.123E+02 0.159E+03 -.166E+03 0.161E+01 -.383E+01 0.557E+01 -.412E-02 -.484E-02 0.676E-02
-.760E+02 -.912E+02 -.185E+03 0.785E+02 0.957E+02 0.190E+03 -.249E+01 -.451E+01 -.480E+01 -.196E-02 0.344E-02 -.434E-02
-.183E+03 0.115E+03 0.384E+02 0.190E+03 -.118E+03 -.381E+02 -.695E+01 0.295E+01 -.299E+00 0.954E-02 -.668E-02 0.639E-03
0.191E+03 -.463E+02 -.861E+02 -.197E+03 0.484E+02 0.900E+02 0.532E+01 -.200E+01 -.389E+01 -.112E-02 0.587E-04 -.106E-02
-.200E+02 -.747E+02 0.117E+02 0.218E+02 0.801E+02 -.111E+02 -.182E+01 -.537E+01 -.576E+00 -.437E-03 0.545E-03 0.108E-02
0.633E+02 -.302E+02 0.352E+02 -.688E+02 0.303E+02 -.360E+02 0.556E+01 -.784E-01 0.818E+00 -.126E-02 -.943E-03 0.208E-02
-.280E+02 0.618E-01 0.725E+02 0.304E+02 -.229E+01 -.770E+02 -.239E+01 0.223E+01 0.453E+01 -.531E-03 -.970E-03 -.782E-04
0.293E+02 -.621E+02 -.382E+02 -.328E+02 0.665E+02 0.388E+02 0.350E+01 -.435E+01 -.598E+00 0.423E-03 -.431E-03 -.117E-02
-.702E+02 -.345E+02 -.142E+02 0.753E+02 0.366E+02 0.127E+02 -.503E+01 -.206E+01 0.150E+01 -.142E-02 0.152E-03 -.722E-03
-.143E+02 0.209E+02 -.728E+02 0.148E+02 -.235E+02 0.778E+02 -.479E+00 0.266E+01 -.502E+01 -.536E-03 0.787E-03 -.411E-03
-.642E+02 -.209E+02 0.384E+02 0.678E+02 0.244E+02 -.410E+02 -.354E+01 -.353E+01 0.259E+01 0.136E-02 -.146E-02 -.241E-03
-.238E+02 0.685E+02 0.348E+02 0.239E+02 -.736E+02 -.375E+02 -.146E+00 0.506E+01 0.264E+01 0.731E-03 -.525E-03 0.408E-03
-.470E+02 0.321E+02 -.519E+02 0.486E+02 -.328E+02 0.573E+02 -.159E+01 0.711E+00 -.540E+01 0.181E-02 -.106E-02 0.621E-04
0.167E+02 -.533E+02 -.528E+02 -.149E+02 0.572E+02 0.564E+02 -.176E+01 -.390E+01 -.356E+01 -.203E-04 0.492E-03 0.552E-03
0.490E+02 0.443E+02 -.439E+02 -.513E+02 -.485E+02 0.469E+02 0.228E+01 0.421E+01 -.299E+01 -.364E-03 0.282E-03 -.484E-03
0.645E+02 -.316E+02 0.274E+02 -.686E+02 0.339E+02 -.306E+02 0.402E+01 -.232E+01 0.322E+01 -.167E-03 0.577E-03 -.558E-04
0.248E+02 0.428E+02 0.290E+02 -.249E+02 -.428E+02 -.290E+02 0.677E-01 -.161E-01 0.177E-01 -.454E-03 -.277E-03 -.423E-03
-----------------------------------------------------------------------------------------------
-.683E+01 -.313E+02 -.112E+02 0.888E-13 -.121E-12 0.167E-12 0.684E+01 0.313E+02 0.111E+02 -.265E-02 -.369E-02 0.617E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15743 6.41713 4.85567 -0.005783 0.003384 0.018719
5.74754 7.90543 4.48231 -0.000888 0.014937 -0.024913
5.58555 6.13000 6.40756 0.004202 -0.011292 -0.001856
5.78492 5.22436 3.88717 0.012899 -0.045794 -0.031042
3.55432 6.29972 4.56887 0.007678 -0.027511 0.002008
5.39720 8.62670 3.29508 0.005287 0.013594 -0.003998
6.06402 7.08098 7.36095 0.008339 0.003498 0.015053
7.13725 4.74371 3.97319 -0.004936 0.012180 0.003520
2.52804 6.80950 5.41906 -0.022277 0.028618 -0.012213
5.75221 9.66041 3.40991 -0.004627 -0.011774 0.000438
4.30588 8.63629 3.14222 0.004523 0.014215 -0.001511
5.87236 8.17948 2.40613 0.016961 0.001543 0.016084
5.36922 7.92795 7.47173 -0.016105 0.012561 0.011201
7.04782 7.47691 7.06581 0.017044 0.000338 -0.008040
6.15625 6.56604 8.32716 -0.002979 -0.011331 0.001289
7.82295 5.44122 3.46793 -0.010556 0.004155 0.010281
7.16555 3.77012 3.46270 -0.018806 0.028255 -0.001438
7.44198 4.61334 5.02259 -0.006696 0.006620 -0.007122
2.89645 7.57891 6.11825 0.015905 0.003413 -0.001181
2.08534 5.98831 6.00336 0.002805 -0.013134 0.006049
1.74695 7.26170 4.78961 -0.002390 -0.014650 -0.003608
4.76446 3.95944 3.17860 0.000401 -0.011825 0.012280
-----------------------------------------------------------------------------------
total drift: 0.005532 -0.004414 0.017552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0492972769 eV
energy without entropy= -115.9929280722 energy(sigma->0) = -116.03050754
d Force = 0.2582219E-03[ 0.202E-03, 0.314E-03] d Energy = 0.2664979E-03-0.828E-05
d Force =-0.3265800E+00[-0.326E+00,-0.327E+00] d Ewald =-0.3265802E+00 0.201E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000266 1 .order -0.000258 -0.000314 -0.000202
(g-gl).g = 0.115E-02 g.g = 0.150E-02 gl.gl = 0.899E-03
g(Force) = 0.150E-02 g(Stress)= 0.000E+00 ortho =-0.994E-04
gamma = 1.27996
trial = 0.22871
opt step = 0.64104 (harmonic = 0.64104) maximal distance =0.00321687
next E = -116.049471 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6459605E-05 (-0.8861502E-02)
number of electron 57.0000029 magnetization
augmentation part 3.0734042 magnetization
free energy = -0.116049295285E+03 energy without entropy= -0.115992926126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1337907E-03 (-0.1944053E-03)
number of electron 57.0000029 magnetization
augmentation part 3.0737013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
1.0607
free energy = -0.116049429076E+03 energy without entropy= -0.115993059941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1494072E-04 (-0.6509846E-05)
number of electron 57.0000029 magnetization
augmentation part 3.0736385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
0.9996 2.0842
free energy = -0.116049414135E+03 energy without entropy= -0.115993045031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3307983E-05 (-0.4364051E-05)
number of electron 57.0000029 magnetization
augmentation part 3.0736385 magnetization
free energy = -0.116049410827E+03 energy without entropy= -0.115993041749E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6073 2 -79.7659 3 -79.8048 4 -80.2545 5 -79.7184
6 -58.8452 7 -58.9124 8 -58.9409 9 -58.9490 10 -41.1008
11 -41.1062 12 -41.1143 13 -41.1756 14 -41.1219 15 -41.1613
16 -41.2332 17 -41.1538 18 -41.2059 19 -41.3034 20 -41.1226
21 -41.1845 22 -39.1550
E-fermi : -2.8413 XC(G=0): -2.5451 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2264 2.00000
2 -24.4555 2.00000
3 -24.2801 2.00000
4 -24.2049 2.00000
5 -16.7079 2.00000
6 -16.1151 2.00000
7 -15.9975 2.00000
8 -15.9109 2.00000
9 -12.6069 2.00000
10 -11.4073 2.00000
11 -11.2503 2.00000
12 -11.1995 2.00000
13 -10.3270 2.00000
14 -10.2660 2.00000
15 -10.1147 2.00000
16 -10.0907 2.00000
17 -10.0251 2.00000
18 -9.7851 2.00000
19 -9.7062 2.00000
20 -9.6289 2.00000
21 -7.6104 2.00000
22 -7.1682 2.00000
23 -6.8875 2.00000
24 -6.6247 2.00000
25 -6.3863 2.00000
26 -6.2026 2.00000
27 -6.0528 2.00000
28 -5.6997 2.00000
29 -2.8367 0.96121
30 -0.2319 -0.00000
31 0.7009 -0.00000
32 0.8590 -0.00000
33 1.0006 -0.00000
34 1.0363 -0.00000
35 1.1993 -0.00000
36 1.2311 -0.00000
37 1.8593 -0.00000
38 1.8982 -0.00000
39 2.0856 -0.00000
40 2.1644 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2269 2.00000
2 -24.4559 2.00000
3 -24.2806 2.00000
4 -24.2053 2.00000
5 -16.7075 2.00000
6 -16.1150 2.00000
7 -15.9978 2.00000
8 -15.9123 2.00000
9 -12.6065 2.00000
10 -11.4073 2.00000
11 -11.2506 2.00000
12 -11.1996 2.00000
13 -10.3287 2.00000
14 -10.2675 2.00000
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18 -9.7853 2.00000
19 -9.7095 2.00000
20 -9.6292 2.00000
21 -7.6127 2.00000
22 -7.1670 2.00000
23 -6.8870 2.00000
24 -6.6252 2.00000
25 -6.3882 2.00000
26 -6.2031 2.00000
27 -6.0535 2.00000
28 -5.7028 2.00000
29 -2.8388 0.97841
30 0.0260 -0.00000
31 0.2061 -0.00000
32 0.7712 -0.00000
33 1.0803 -0.00000
34 1.3021 -0.00000
35 1.3769 -0.00000
36 1.4126 -0.00000
37 1.6124 -0.00000
38 1.6527 -0.00000
39 1.7832 -0.00000
40 2.1403 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2269 2.00000
2 -24.4559 2.00000
3 -24.2806 2.00000
4 -24.2054 2.00000
5 -16.7079 2.00000
6 -16.1155 2.00000
7 -15.9978 2.00000
8 -15.9111 2.00000
9 -12.6073 2.00000
10 -11.4081 2.00000
11 -11.2507 2.00000
12 -11.1999 2.00000
13 -10.3257 2.00000
14 -10.2664 2.00000
15 -10.1176 2.00000
16 -10.0913 2.00000
17 -10.0252 2.00000
18 -9.7860 2.00000
19 -9.7067 2.00000
20 -9.6292 2.00000
21 -7.6093 2.00000
22 -7.1699 2.00000
23 -6.8878 2.00000
24 -6.6257 2.00000
25 -6.3874 2.00000
26 -6.2023 2.00000
27 -6.0538 2.00000
28 -5.7007 2.00000
29 -2.8441 1.02403
30 -0.0744 -0.00000
31 0.3175 -0.00000
32 0.8741 -0.00000
33 0.9343 -0.00000
34 1.1937 -0.00000
35 1.2342 -0.00000
36 1.4828 -0.00000
37 1.5756 -0.00000
38 1.6914 -0.00000
39 1.8979 -0.00000
40 2.2660 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2268 2.00000
2 -24.4559 2.00000
3 -24.2807 2.00000
4 -24.2054 2.00000
5 -16.7079 2.00000
6 -16.1148 2.00000
7 -15.9985 2.00000
8 -15.9111 2.00000
9 -12.6065 2.00000
10 -11.4076 2.00000
11 -11.2511 2.00000
12 -11.2017 2.00000
13 -10.3278 2.00000
14 -10.2674 2.00000
15 -10.1116 2.00000
16 -10.0915 2.00000
17 -10.0255 2.00000
18 -9.7864 2.00000
19 -9.7067 2.00000
20 -9.6298 2.00000
21 -7.6111 2.00000
22 -7.1688 2.00000
23 -6.8888 2.00000
24 -6.6254 2.00000
25 -6.3873 2.00000
26 -6.2024 2.00000
27 -6.0546 2.00000
28 -5.7000 2.00000
29 -2.8375 0.96757
30 -0.0291 -0.00000
31 0.1674 -0.00000
32 0.8575 -0.00000
33 1.1499 -0.00000
34 1.2153 -0.00000
35 1.3051 -0.00000
36 1.4207 -0.00000
37 1.4968 -0.00000
38 1.6856 -0.00000
39 1.8794 -0.00000
40 2.2123 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2268 2.00000
2 -24.4559 2.00000
3 -24.2807 2.00000
4 -24.2053 2.00000
5 -16.7074 2.00000
6 -16.1152 2.00000
7 -15.9978 2.00000
8 -15.9123 2.00000
9 -12.6065 2.00000
10 -11.4076 2.00000
11 -11.2506 2.00000
12 -11.1993 2.00000
13 -10.3267 2.00000
14 -10.2673 2.00000
15 -10.1180 2.00000
16 -10.0908 2.00000
17 -10.0233 2.00000
18 -9.7855 2.00000
19 -9.7095 2.00000
20 -9.6290 2.00000
21 -7.6107 2.00000
22 -7.1681 2.00000
23 -6.8862 2.00000
24 -6.6253 2.00000
25 -6.3888 2.00000
26 -6.2017 2.00000
27 -6.0536 2.00000
28 -5.7027 2.00000
29 -2.8455 1.03520
30 0.2080 -0.00000
31 0.2711 -0.00000
32 0.5709 -0.00000
33 0.7683 -0.00000
34 1.0941 -0.00000
35 1.2886 -0.00000
36 1.4814 -0.00000
37 1.6708 -0.00000
38 1.8497 -0.00000
39 1.9173 -0.00000
40 2.0331 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2268 2.00000
2 -24.4558 2.00000
3 -24.2806 2.00000
4 -24.2054 2.00000
5 -16.7078 2.00000
6 -16.1150 2.00000
7 -15.9985 2.00000
8 -15.9111 2.00000
9 -12.6066 2.00000
10 -11.4080 2.00000
11 -11.2511 2.00000
12 -11.2012 2.00000
13 -10.3259 2.00000
14 -10.2674 2.00000
15 -10.1140 2.00000
16 -10.0916 2.00000
17 -10.0253 2.00000
18 -9.7869 2.00000
19 -9.7065 2.00000
20 -9.6293 2.00000
21 -7.6091 2.00000
22 -7.1697 2.00000
23 -6.8883 2.00000
24 -6.6256 2.00000
25 -6.3875 2.00000
26 -6.2007 2.00000
27 -6.0545 2.00000
28 -5.6999 2.00000
29 -2.8441 1.02346
30 0.1260 -0.00000
31 0.2609 -0.00000
32 0.5574 -0.00000
33 0.7671 -0.00000
34 1.0831 -0.00000
35 1.3913 -0.00000
36 1.5203 -0.00000
37 1.7370 -0.00000
38 1.7973 -0.00000
39 1.9146 -0.00000
40 2.1175 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2268 2.00000
2 -24.4559 2.00000
3 -24.2806 2.00000
4 -24.2054 2.00000
5 -16.7073 2.00000
6 -16.1145 2.00000
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8 -15.9122 2.00000
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11 -11.2511 2.00000
12 -11.2011 2.00000
13 -10.3287 2.00000
14 -10.2685 2.00000
15 -10.1120 2.00000
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18 -9.7860 2.00000
19 -9.7094 2.00000
20 -9.6295 2.00000
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22 -7.1665 2.00000
23 -6.8872 2.00000
24 -6.6254 2.00000
25 -6.3884 2.00000
26 -6.2019 2.00000
27 -6.0542 2.00000
28 -5.7020 2.00000
29 -2.8389 0.97944
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33 0.6850 -0.00000
34 1.0556 -0.00000
35 1.4112 -0.00000
36 1.5759 -0.00000
37 1.8095 -0.00000
38 1.8530 -0.00000
39 1.9943 -0.00000
40 2.1802 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2265 2.00000
2 -24.4556 2.00000
3 -24.2803 2.00000
4 -24.2049 2.00000
5 -16.7071 2.00000
6 -16.1146 2.00000
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9 -12.6054 2.00000
10 -11.4069 2.00000
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14 -10.2680 2.00000
15 -10.1138 2.00000
16 -10.0908 2.00000
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18 -9.7860 2.00000
19 -9.7088 2.00000
20 -9.6289 2.00000
21 -7.6104 2.00000
22 -7.1669 2.00000
23 -6.8860 2.00000
24 -6.6246 2.00000
25 -6.3879 2.00000
26 -6.1997 2.00000
27 -6.0535 2.00000
28 -5.7010 2.00000
29 -2.8449 1.03068
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31 0.4270 -0.00000
32 0.4896 -0.00000
33 0.6991 -0.00000
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36 1.2341 -0.00000
37 1.3601 -0.00000
38 2.0546 -0.00000
39 2.2533 -0.00000
40 2.3196 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.196 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.903 -6.861 -0.027 0.091 -0.100 0.004 -0.039 0.036
-6.861 3.832 0.061 -0.037 0.057 -0.013 0.019 -0.020
-0.027 0.061 5.858 0.037 0.202 -1.922 -0.025 -0.090
0.091 -0.037 0.037 5.860 0.347 -0.025 -1.923 -0.148
-0.100 0.057 0.202 0.347 5.941 -0.090 -0.148 -1.935
0.004 -0.013 -1.922 -0.025 -0.090 0.655 0.011 0.036
-0.039 0.019 -0.025 -1.923 -0.148 0.011 0.656 0.058
0.036 -0.020 -0.090 -0.148 -1.935 0.036 0.058 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.78832 381.93790 626.40919 -219.07720 94.58229 -12.69309
Hartree 1473.59312 1187.15897 1354.85011 -153.43159 59.32133 -23.35392
E(xc) -233.54826 -233.70779 -233.58431 -0.06854 0.22446 0.12220
Local -2871.63029 -2198.38545 -2600.94222 365.55141 -147.38727 39.58009
n-local -116.02365 -119.64532 -117.77990 -1.79635 0.83803 0.38355
augment 21.85606 22.79200 22.09776 0.53453 -0.51438 -0.25728
Kinetic 930.14046 943.71394 933.07309 8.31908 -6.99477 -3.65667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5767082 -3.8882198 -3.6287380 0.0313515 0.0696934 0.1248748
in kB -5.7305208 -6.2296176 -5.8138818 0.0502307 0.1116612 0.2000716
external PRESSURE = -5.9246734 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.763E+01 0.188E+02 0.429E+01 -.799E+01 -.166E+02 -.300E+01 0.404E+00 -.222E+01 -.132E+01 -.274E-02 -.458E-02 0.198E-02
-.138E+03 -.195E+03 -.320E+02 0.159E+03 0.206E+03 0.562E+02 -.213E+02 -.114E+02 -.242E+02 -.549E-02 0.191E-02 -.134E-02
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-----------------------------------------------------------------------------------------------
-.711E+01 -.312E+02 -.111E+02 -.853E-13 0.142E-13 -.355E-14 0.715E+01 0.312E+02 0.111E+02 -.314E-01 -.330E-02 0.876E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15646 6.41763 4.85600 0.040180 -0.011077 -0.031055
5.74621 7.90638 4.48175 0.001607 -0.015155 -0.002535
5.58577 6.13074 6.40696 -0.001913 -0.034249 -0.004637
5.78474 5.22410 3.88554 -0.057329 0.009295 -0.000713
3.55461 6.29856 4.56888 -0.037974 -0.015311 0.014872
5.39786 8.62722 3.29436 0.001966 -0.002122 -0.017449
6.06390 7.07945 7.36116 0.026121 0.055525 0.015392
7.13539 4.74512 3.97294 0.049075 -0.003335 0.014376
2.52797 6.80956 5.41975 -0.001839 -0.019995 -0.035853
5.75325 9.66012 3.40968 -0.001716 0.007431 -0.000932
4.30708 8.63672 3.13921 -0.004405 0.017502 0.001008
5.87373 8.17949 2.40593 0.019846 0.002493 0.016969
5.36954 7.92727 7.47280 -0.011341 0.000635 0.011393
7.04798 7.47692 7.06682 0.003494 -0.009419 -0.006352
6.15662 6.56447 8.32689 -0.004847 -0.020136 0.009565
7.82165 5.44329 3.46904 -0.007642 0.000717 0.010727
7.16642 3.77143 3.46285 -0.019597 0.025997 -0.005657
7.43879 4.61452 5.02288 -0.000114 0.005994 -0.010797
2.89710 7.57821 6.11743 0.025798 0.031481 0.019919
2.08638 5.98827 6.00478 0.000131 -0.010615 0.003184
1.74754 7.26046 4.78992 -0.019981 -0.004383 -0.013619
4.76472 3.95773 3.18028 0.000481 -0.011273 0.012192
-----------------------------------------------------------------------------------
total drift: 0.009873 -0.007812 0.028347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0494108272 eV
energy without entropy= -115.9930417492 energy(sigma->0) = -116.03062113
d Force = 0.9756546E-04[-0.169E-03, 0.364E-03] d Energy = 0.1135502E-03-0.160E-04
d Force =-0.5879140E+00[-0.587E+00,-0.588E+00] d Ewald =-0.5879150E+00 0.990E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3250780E-06 (-0.8901279E-03)
number of electron 57.0000030 magnetization
augmentation part 3.0734494 magnetization
free energy = -0.116049413810E+03 energy without entropy= -0.115993044718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1443488E-04 (-0.1936251E-04)
number of electron 57.0000030 magnetization
augmentation part 3.0733963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0085
1.0085
free energy = -0.116049428245E+03 energy without entropy= -0.115993059140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1434253E-05 (-0.5490283E-06)
number of electron 57.0000030 magnetization
augmentation part 3.0733963 magnetization
free energy = -0.116049426811E+03 energy without entropy= -0.115993057696E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6064 2 -79.7630 3 -79.8029 4 -80.2580 5 -79.7184
6 -58.8460 7 -58.9120 8 -58.9436 9 -58.9495 10 -41.0987
11 -41.1059 12 -41.1141 13 -41.1784 14 -41.1248 15 -41.1604
16 -41.2343 17 -41.1549 18 -41.2079 19 -41.2996 20 -41.1223
21 -41.1826 22 -39.1554
E-fermi : -2.8423 XC(G=0): -2.5449 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2260 2.00000
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3 -24.2796 2.00000
4 -24.2034 2.00000
5 -16.7080 2.00000
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24 -6.6255 2.00000
25 -6.3895 2.00000
26 -6.2016 2.00000
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28 -5.7005 2.00000
29 -2.8451 1.02401
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31 0.3169 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2797 2.00000
4 -24.2035 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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25 -6.3901 2.00000
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40 2.3200 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.196 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.903 -6.861 -0.029 0.087 -0.095 0.005 -0.038 0.035
-6.861 3.832 0.062 -0.035 0.054 -0.013 0.018 -0.018
-0.029 0.062 5.862 0.040 0.200 -1.924 -0.026 -0.089
0.087 -0.035 0.040 5.860 0.344 -0.026 -1.923 -0.147
-0.095 0.054 0.200 0.344 5.938 -0.089 -0.146 -1.934
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-0.038 0.018 -0.026 -1.923 -0.146 0.012 0.656 0.058
0.035 -0.018 -0.089 -0.147 -1.934 0.035 0.058 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.85377 382.05757 626.03769 -219.20769 94.61541 -12.85323
Hartree 1473.73416 1187.13756 1354.61196 -153.49305 59.31884 -23.33401
E(xc) -233.54344 -233.70401 -233.58037 -0.06845 0.22416 0.12218
Local -2871.84030 -2198.47258 -2600.35148 365.73477 -147.41812 39.68676
n-local -116.02044 -119.62420 -117.77477 -1.80366 0.84275 0.37838
augment 21.85621 22.79105 22.09878 0.53540 -0.51439 -0.25640
Kinetic 930.10131 943.68729 933.08014 8.33753 -6.99466 -3.64070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6112001 -3.8797869 -3.6305227 0.0348621 0.0739971 0.1029674
in kB -5.7857830 -6.2161066 -5.8167412 0.0558553 0.1185565 0.1649721
external PRESSURE = -5.9395436 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.770E+01 0.188E+02 0.426E+01 -.804E+01 -.166E+02 -.297E+01 0.369E+00 -.221E+01 -.131E+01 -.153E-02 -.117E-02 -.587E-03
-.138E+03 -.195E+03 -.319E+02 0.159E+03 0.207E+03 0.561E+02 -.213E+02 -.114E+02 -.242E+02 -.824E-02 0.881E-02 -.601E-02
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0.280E+02 0.160E+03 0.171E+03 -.494E+02 -.169E+03 -.191E+03 0.213E+02 0.900E+01 0.204E+02 0.205E-02 -.512E-02 -.133E-01
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0.633E+02 -.302E+02 0.352E+02 -.688E+02 0.303E+02 -.361E+02 0.556E+01 -.781E-01 0.828E+00 0.564E-03 0.184E-03 -.109E-02
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0.646E+02 -.316E+02 0.274E+02 -.686E+02 0.339E+02 -.306E+02 0.403E+01 -.232E+01 0.323E+01 0.225E-03 -.331E-03 0.249E-03
0.249E+02 0.429E+02 0.289E+02 -.249E+02 -.429E+02 -.289E+02 0.678E-01 -.159E-01 0.178E-01 0.629E-04 0.405E-03 0.809E-04
-----------------------------------------------------------------------------------------------
-.703E+01 -.313E+02 -.111E+02 -.675E-13 0.128E-12 -.604E-13 0.704E+01 0.313E+02 0.111E+02 -.129E-02 0.193E-02 -.212E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15677 6.41747 4.85590 0.026694 -0.007293 -0.017407
5.74663 7.90608 4.48193 -0.002484 -0.005160 -0.009916
5.58570 6.13050 6.40715 0.000560 -0.025200 -0.004056
5.78480 5.22418 3.88606 -0.036403 -0.009048 -0.015211
3.55452 6.29893 4.56887 -0.023662 -0.021516 0.011402
5.39765 8.62705 3.29459 0.002901 0.003396 -0.013103
6.06394 7.07993 7.36109 0.021004 0.039579 0.015470
7.13598 4.74467 3.97302 0.030604 0.002721 0.011348
2.52799 6.80954 5.41953 -0.008228 -0.005011 -0.027575
5.75292 9.66021 3.40975 -0.002119 0.001995 -0.000060
4.30670 8.63658 3.14017 -0.001218 0.016429 0.000504
5.87330 8.17949 2.40599 0.019387 0.001914 0.016647
5.36944 7.92748 7.47246 -0.012007 0.003817 0.011626
7.04793 7.47692 7.06650 0.007410 -0.006572 -0.006285
6.15650 6.56497 8.32698 -0.003866 -0.017528 0.007524
7.82206 5.44264 3.46869 -0.008288 0.002286 0.010818
7.16614 3.77101 3.46280 -0.019177 0.026727 -0.003960
7.43980 4.61414 5.02279 -0.002154 0.006185 -0.008715
2.89689 7.57844 6.11769 0.023046 0.022823 0.013922
2.08605 5.98828 6.00433 0.001336 -0.011209 0.004416
1.74735 7.26085 4.78982 -0.014049 -0.007779 -0.010038
4.76464 3.95827 3.17975 0.000713 -0.011558 0.012647
-----------------------------------------------------------------------------------
total drift: 0.001800 -0.005573 0.016214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0494268107 eV
energy without entropy= -115.9930576957 energy(sigma->0) = -116.03063711
d Force = 0.2297575E-04[-0.777E-05, 0.537E-04] d Energy = 0.1598353E-04 0.699E-05
d Force = 0.1863804E+00[ 0.186E+00, 0.186E+00] d Ewald = 0.1863804E+00-0.304E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1546741E-03 (-0.1528763E-02)
number of electron 57.0000029 magnetization
augmentation part 3.0732606 magnetization
free energy = -0.116049582919E+03 energy without entropy= -0.115993213890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2609886E-04 (-0.3496913E-04)
number of electron 57.0000029 magnetization
augmentation part 3.0732262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9345
0.9345
free energy = -0.116049609018E+03 energy without entropy= -0.115993239967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.2543233E-05 (-0.8823690E-06)
number of electron 57.0000029 magnetization
augmentation part 3.0732262 magnetization
free energy = -0.116049606475E+03 energy without entropy= -0.115993237446E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6062 2 -79.7630 3 -79.8023 4 -80.2585 5 -79.7167
6 -58.8467 7 -58.9128 8 -58.9421 9 -58.9490 10 -41.1019
11 -41.1057 12 -41.1177 13 -41.1782 14 -41.1270 15 -41.1614
16 -41.2377 17 -41.1548 18 -41.2107 19 -41.2959 20 -41.1197
21 -41.1855 22 -39.1553
E-fermi : -2.8407 XC(G=0): -2.5453 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2240 2.00000
2 -24.4528 2.00000
3 -24.2766 2.00000
4 -24.2028 2.00000
5 -16.7073 2.00000
6 -16.1157 2.00000
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8 -15.9103 2.00000
9 -12.6053 2.00000
10 -11.4051 2.00000
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12 -11.1978 2.00000
13 -10.3263 2.00000
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36 1.2311 -0.00000
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39 2.0863 -0.00000
40 2.1642 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4532 2.00000
3 -24.2771 2.00000
4 -24.2032 2.00000
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25 -6.3905 2.00000
26 -6.2021 2.00000
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29 -2.8382 0.97840
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34 1.3019 -0.00000
35 1.3757 -0.00000
36 1.4121 -0.00000
37 1.6127 -0.00000
38 1.6536 -0.00000
39 1.7831 -0.00000
40 2.1389 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4532 2.00000
3 -24.2770 2.00000
4 -24.2033 2.00000
5 -16.7074 2.00000
6 -16.1161 2.00000
7 -15.9988 2.00000
8 -15.9106 2.00000
9 -12.6057 2.00000
10 -11.4059 2.00000
11 -11.2492 2.00000
12 -11.1981 2.00000
13 -10.3250 2.00000
14 -10.2666 2.00000
15 -10.1163 2.00000
16 -10.0910 2.00000
17 -10.0257 2.00000
18 -9.7860 2.00000
19 -9.7065 2.00000
20 -9.6285 2.00000
21 -7.6134 2.00000
22 -7.1689 2.00000
23 -6.8887 2.00000
24 -6.6265 2.00000
25 -6.3897 2.00000
26 -6.2013 2.00000
27 -6.0536 2.00000
28 -5.6998 2.00000
29 -2.8436 1.02403
30 -0.0746 -0.00000
31 0.3163 -0.00000
32 0.8730 -0.00000
33 0.9339 -0.00000
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35 1.2340 -0.00000
36 1.4828 -0.00000
37 1.5751 -0.00000
38 1.6917 -0.00000
39 1.8975 -0.00000
40 2.2650 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2243 2.00000
2 -24.4532 2.00000
3 -24.2771 2.00000
4 -24.2033 2.00000
5 -16.7074 2.00000
6 -16.1154 2.00000
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9 -12.6049 2.00000
10 -11.4053 2.00000
11 -11.2496 2.00000
12 -11.1999 2.00000
13 -10.3270 2.00000
14 -10.2677 2.00000
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16 -10.0912 2.00000
17 -10.0260 2.00000
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19 -9.7065 2.00000
20 -9.6292 2.00000
21 -7.6151 2.00000
22 -7.1678 2.00000
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24 -6.6262 2.00000
25 -6.3896 2.00000
26 -6.2014 2.00000
27 -6.0544 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2771 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4531 2.00000
3 -24.2771 2.00000
4 -24.2032 2.00000
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6 -16.1156 2.00000
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9 -12.6050 2.00000
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28 -5.6991 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4531 2.00000
3 -24.2770 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2767 2.00000
4 -24.2028 2.00000
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24 -6.6254 2.00000
25 -6.3902 2.00000
26 -6.1986 2.00000
27 -6.0533 2.00000
28 -5.7002 2.00000
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36 1.2338 -0.00000
37 1.3606 -0.00000
38 2.0528 -0.00000
39 2.2513 -0.00000
40 2.3196 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.006 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.196 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.006 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.899 -6.858 -0.030 0.089 -0.093 0.005 -0.039 0.034
-6.858 3.830 0.063 -0.036 0.053 -0.013 0.018 -0.018
-0.030 0.063 5.861 0.039 0.201 -1.924 -0.026 -0.089
0.089 -0.036 0.039 5.860 0.344 -0.026 -1.923 -0.147
-0.093 0.053 0.201 0.344 5.933 -0.089 -0.146 -1.932
0.005 -0.013 -1.924 -0.026 -0.089 0.655 0.012 0.036
-0.039 0.018 -0.026 -1.923 -0.146 0.012 0.656 0.058
0.034 -0.018 -0.089 -0.147 -1.932 0.036 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.59373 382.02864 626.09961 -219.01549 94.56387 -12.86527
Hartree 1473.56752 1187.10500 1354.61017 -153.37874 59.34732 -23.36656
E(xc) -233.54175 -233.70234 -233.57943 -0.06834 0.22420 0.12206
Local -2871.42005 -2198.40413 -2600.40434 365.43769 -147.41248 39.73496
n-local -116.03191 -119.62343 -117.76877 -1.79679 0.84192 0.38196
augment 21.85548 22.78912 22.09758 0.53431 -0.51461 -0.25681
Kinetic 930.11834 943.67928 933.07520 8.31224 -6.99015 -3.65369
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6111096 -3.8803280 -3.6224498 0.0248717 0.0600713 0.0966389
in kB -5.7856379 -6.2169735 -5.8038069 0.0398488 0.0962448 0.1548326
external PRESSURE = -5.9354728 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.764E+01 0.187E+02 0.428E+01 -.800E+01 -.165E+02 -.298E+01 0.368E+00 -.221E+01 -.132E+01 0.280E-02 0.519E-02 0.287E-02
-.138E+03 -.195E+03 -.320E+02 0.159E+03 0.206E+03 0.562E+02 -.213E+02 -.114E+02 -.242E+02 0.117E-01 -.772E-02 0.126E-01
-.171E+02 0.165E+03 -.190E+03 0.131E+02 -.197E+03 0.197E+03 0.399E+01 0.324E+02 -.719E+01 0.345E-02 0.935E-02 0.956E-02
0.281E+02 0.160E+03 0.171E+03 -.495E+02 -.169E+03 -.191E+03 0.213E+02 0.901E+01 0.204E+02 0.118E-01 0.988E-02 0.183E-01
0.190E+03 0.956E+02 0.133E+03 -.196E+03 -.113E+03 -.163E+03 0.651E+01 0.177E+02 0.296E+02 0.732E-02 0.217E-01 -.377E-02
0.106E+02 -.155E+03 0.160E+03 -.122E+02 0.159E+03 -.166E+03 0.160E+01 -.384E+01 0.558E+01 -.346E-02 -.320E-02 0.598E-02
-.760E+02 -.911E+02 -.185E+03 0.785E+02 0.956E+02 0.190E+03 -.250E+01 -.450E+01 -.482E+01 -.169E-02 0.192E-02 -.319E-02
-.184E+03 0.115E+03 0.383E+02 0.190E+03 -.118E+03 -.380E+02 -.695E+01 0.293E+01 -.307E+00 0.643E-02 -.448E-02 -.229E-03
0.191E+03 -.464E+02 -.861E+02 -.197E+03 0.484E+02 0.899E+02 0.533E+01 -.203E+01 -.387E+01 -.828E-03 0.370E-02 0.259E-02
-.200E+02 -.747E+02 0.117E+02 0.219E+02 0.801E+02 -.111E+02 -.183E+01 -.538E+01 -.582E+00 -.174E-03 0.420E-03 0.101E-02
0.633E+02 -.302E+02 0.353E+02 -.688E+02 0.303E+02 -.361E+02 0.556E+01 -.787E-01 0.830E+00 -.695E-03 -.695E-03 0.141E-02
-.281E+02 0.915E-01 0.724E+02 0.305E+02 -.232E+01 -.770E+02 -.240E+01 0.224E+01 0.453E+01 -.230E-03 -.852E-03 -.413E-03
0.292E+02 -.621E+02 -.382E+02 -.327E+02 0.664E+02 0.389E+02 0.349E+01 -.435E+01 -.602E+00 0.679E-03 -.404E-03 -.760E-03
-.702E+02 -.345E+02 -.142E+02 0.752E+02 0.366E+02 0.127E+02 -.502E+01 -.207E+01 0.149E+01 -.888E-03 0.201E-03 -.453E-03
-.143E+02 0.209E+02 -.727E+02 0.148E+02 -.236E+02 0.778E+02 -.481E+00 0.266E+01 -.502E+01 -.228E-03 0.989E-03 -.625E-03
-.643E+02 -.210E+02 0.384E+02 0.678E+02 0.245E+02 -.410E+02 -.354E+01 -.354E+01 0.259E+01 0.145E-02 -.467E-03 -.590E-03
-.239E+02 0.686E+02 0.348E+02 0.241E+02 -.736E+02 -.375E+02 -.157E+00 0.506E+01 0.264E+01 0.938E-03 -.992E-03 0.467E-04
-.470E+02 0.321E+02 -.519E+02 0.486E+02 -.328E+02 0.573E+02 -.158E+01 0.713E+00 -.541E+01 0.160E-02 -.862E-03 0.623E-03
0.166E+02 -.533E+02 -.528E+02 -.149E+02 0.572E+02 0.564E+02 -.177E+01 -.390E+01 -.357E+01 -.266E-03 0.858E-04 0.124E-03
0.490E+02 0.443E+02 -.440E+02 -.513E+02 -.485E+02 0.470E+02 0.227E+01 0.421E+01 -.300E+01 -.401E-03 0.617E-03 0.169E-04
0.646E+02 -.316E+02 0.274E+02 -.686E+02 0.339E+02 -.307E+02 0.403E+01 -.232E+01 0.324E+01 -.237E-03 0.795E-03 0.883E-04
0.249E+02 0.429E+02 0.289E+02 -.249E+02 -.429E+02 -.289E+02 0.681E-01 -.157E-01 0.181E-01 -.252E-03 -.661E-03 -.589E-03
-----------------------------------------------------------------------------------------------
-.708E+01 -.313E+02 -.111E+02 0.103E-12 0.711E-14 -.103E-12 0.704E+01 0.313E+02 0.111E+02 0.388E-01 0.345E-01 0.446E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15682 6.41753 4.85577 0.016330 -0.010705 -0.023584
5.74617 7.90632 4.48161 -0.000788 -0.007865 -0.004647
5.58578 6.13040 6.40690 0.005376 -0.018147 0.004048
5.78424 5.22397 3.88532 -0.033955 -0.001463 -0.007957
3.55428 6.29825 4.56904 -0.015528 -0.018801 0.009203
5.39791 8.62727 3.29417 0.000996 -0.000194 -0.011250
6.06419 7.07998 7.36137 0.012296 0.026030 0.012123
7.13580 4.74516 3.97309 0.017046 0.002938 0.006515
2.52785 6.80950 5.41938 0.004766 -0.011335 -0.007937
5.75323 9.66015 3.40967 -0.000507 0.007217 -0.001099
4.30707 8.63695 3.13919 -0.002163 0.016473 -0.000466
5.87401 8.17952 2.40616 0.020693 0.001549 0.011646
5.36938 7.92731 7.47297 -0.010397 0.002785 0.011272
7.04809 7.47683 7.06674 0.010164 -0.005079 -0.006867
6.15657 6.56422 8.32699 -0.003322 -0.014119 0.004320
7.82152 5.44334 3.46919 -0.003475 0.006813 0.008037
7.16616 3.77180 3.46279 -0.016515 0.020737 -0.006630
7.43873 4.61461 5.02277 0.001235 0.005373 -0.000910
2.89742 7.57852 6.11762 0.016692 0.016950 0.006039
2.08641 5.98811 6.00486 0.001229 -0.004405 0.000417
1.74735 7.26034 4.78978 -0.021014 -0.003083 -0.014860
4.76473 3.95756 3.18047 0.000841 -0.011668 0.012585
-----------------------------------------------------------------------------------
total drift: 0.001704 -0.004369 0.018143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0496064747 eV
energy without entropy= -115.9932374462 energy(sigma->0) = -116.03081680
d Force = 0.1803932E-03[ 0.157E-03, 0.203E-03] d Energy = 0.1796640E-03 0.729E-06
d Force = 0.2270397E+00[ 0.227E+00, 0.227E+00] d Ewald = 0.2270397E+00-0.342E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000180 1 .order -0.000180 -0.000203 -0.000157
(g-gl).g = 0.706E-03 g.g = 0.685E-03 gl.gl = 0.150E-02
g(Force) = 0.685E-03 g(Stress)= 0.000E+00 ortho = 0.594E-04
gamma = 0.46997
trial = 0.28501
opt step = 1.14005 (harmonic = 1.26451) maximal distance =0.00316694
next E = -116.049878 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5484278E-04 (-0.1350800E-01)
number of electron 57.0000028 magnetization
augmentation part 3.0727111 magnetization
free energy = -0.116049663861E+03 energy without entropy= -0.115993295142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2048140E-03 (-0.2918607E-03)
number of electron 57.0000028 magnetization
augmentation part 3.0726380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
1.0092
free energy = -0.116049868675E+03 energy without entropy= -0.115993499877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1939242E-04 (-0.9258183E-05)
number of electron 57.0000028 magnetization
augmentation part 3.0726488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
1.0209 1.9184
free energy = -0.116049849282E+03 energy without entropy= -0.115993480559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.2442186E-05 (-0.8198951E-05)
number of electron 57.0000028 magnetization
augmentation part 3.0726488 magnetization
free energy = -0.116049846840E+03 energy without entropy= -0.115993478176E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6071 2 -79.7692 3 -79.8050 4 -80.2494 5 -79.7088
6 -58.8444 7 -58.9197 8 -58.9355 9 -58.9473 10 -41.1068
11 -41.1074 12 -41.1221 13 -41.1836 14 -41.1370 15 -41.1627
16 -41.2456 17 -41.1600 18 -41.2191 19 -41.2851 20 -41.1097
21 -41.1946 22 -39.1523
E-fermi : -2.8335 XC(G=0): -2.5459 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2183 2.00000
2 -24.4465 2.00000
3 -24.2692 2.00000
4 -24.2043 2.00000
5 -16.7049 2.00000
6 -16.1182 2.00000
7 -16.0028 2.00000
8 -15.9061 2.00000
9 -12.6021 2.00000
10 -11.4003 2.00000
11 -11.2453 2.00000
12 -11.1966 2.00000
13 -10.3247 2.00000
14 -10.2665 2.00000
15 -10.1146 2.00000
16 -10.0886 2.00000
17 -10.0272 2.00000
18 -9.7850 2.00000
19 -9.7039 2.00000
20 -9.6314 2.00000
21 -7.6173 2.00000
22 -7.1657 2.00000
23 -6.8882 2.00000
24 -6.6307 2.00000
25 -6.3881 2.00000
26 -6.2010 2.00000
27 -6.0550 2.00000
28 -5.6966 2.00000
29 -2.8289 0.96108
30 -0.2335 -0.00000
31 0.6969 -0.00000
32 0.8581 -0.00000
33 1.0003 -0.00000
34 1.0356 -0.00000
35 1.1986 -0.00000
36 1.2298 -0.00000
37 1.8562 -0.00000
38 1.8951 -0.00000
39 2.0852 -0.00000
40 2.1648 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4470 2.00000
3 -24.2697 2.00000
4 -24.2048 2.00000
5 -16.7046 2.00000
6 -16.1182 2.00000
7 -16.0030 2.00000
8 -15.9075 2.00000
9 -12.6017 2.00000
10 -11.4003 2.00000
11 -11.2456 2.00000
12 -11.1966 2.00000
13 -10.3265 2.00000
14 -10.2678 2.00000
15 -10.1155 2.00000
16 -10.0886 2.00000
17 -10.0258 2.00000
18 -9.7852 2.00000
19 -9.7073 2.00000
20 -9.6317 2.00000
21 -7.6195 2.00000
22 -7.1646 2.00000
23 -6.8877 2.00000
24 -6.6312 2.00000
25 -6.3900 2.00000
26 -6.2014 2.00000
27 -6.0557 2.00000
28 -5.6997 2.00000
29 -2.8309 0.97832
30 0.0229 -0.00000
31 0.2073 -0.00000
32 0.7664 -0.00000
33 1.0801 -0.00000
34 1.3018 -0.00000
35 1.3738 -0.00000
36 1.4104 -0.00000
37 1.6121 -0.00000
38 1.6516 -0.00000
39 1.7860 -0.00000
40 2.1385 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4469 2.00000
3 -24.2696 2.00000
4 -24.2048 2.00000
5 -16.7050 2.00000
6 -16.1186 2.00000
7 -16.0030 2.00000
8 -15.9063 2.00000
9 -12.6025 2.00000
10 -11.4011 2.00000
11 -11.2458 2.00000
12 -11.1969 2.00000
13 -10.3235 2.00000
14 -10.2668 2.00000
15 -10.1176 2.00000
16 -10.0892 2.00000
17 -10.0273 2.00000
18 -9.7858 2.00000
19 -9.7046 2.00000
20 -9.6317 2.00000
21 -7.6162 2.00000
22 -7.1674 2.00000
23 -6.8885 2.00000
24 -6.6318 2.00000
25 -6.3891 2.00000
26 -6.2007 2.00000
27 -6.0560 2.00000
28 -5.6976 2.00000
29 -2.8363 1.02414
30 -0.0764 -0.00000
31 0.3166 -0.00000
32 0.8702 -0.00000
33 0.9336 -0.00000
34 1.1922 -0.00000
35 1.2317 -0.00000
36 1.4842 -0.00000
37 1.5758 -0.00000
38 1.6917 -0.00000
39 1.8979 -0.00000
40 2.2615 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4470 2.00000
3 -24.2697 2.00000
4 -24.2048 2.00000
5 -16.7050 2.00000
6 -16.1179 2.00000
7 -16.0038 2.00000
8 -15.9063 2.00000
9 -12.6018 2.00000
10 -11.4006 2.00000
11 -11.2462 2.00000
12 -11.1987 2.00000
13 -10.3254 2.00000
14 -10.2680 2.00000
15 -10.1114 2.00000
16 -10.0894 2.00000
17 -10.0276 2.00000
18 -9.7864 2.00000
19 -9.7044 2.00000
20 -9.6323 2.00000
21 -7.6179 2.00000
22 -7.1663 2.00000
23 -6.8895 2.00000
24 -6.6315 2.00000
25 -6.3891 2.00000
26 -6.2008 2.00000
27 -6.0567 2.00000
28 -5.6969 2.00000
29 -2.8296 0.96742
30 -0.0303 -0.00000
31 0.1650 -0.00000
32 0.8558 -0.00000
33 1.1482 -0.00000
34 1.2137 -0.00000
35 1.3049 -0.00000
36 1.4223 -0.00000
37 1.4937 -0.00000
38 1.6826 -0.00000
39 1.8778 -0.00000
40 2.2125 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4469 2.00000
3 -24.2697 2.00000
4 -24.2047 2.00000
5 -16.7045 2.00000
6 -16.1183 2.00000
7 -16.0030 2.00000
8 -15.9075 2.00000
9 -12.6017 2.00000
10 -11.4005 2.00000
11 -11.2457 2.00000
12 -11.1963 2.00000
13 -10.3246 2.00000
14 -10.2675 2.00000
15 -10.1179 2.00000
16 -10.0886 2.00000
17 -10.0255 2.00000
18 -9.7854 2.00000
19 -9.7074 2.00000
20 -9.6314 2.00000
21 -7.6176 2.00000
22 -7.1656 2.00000
23 -6.8868 2.00000
24 -6.6313 2.00000
25 -6.3905 2.00000
26 -6.2000 2.00000
27 -6.0558 2.00000
28 -5.6996 2.00000
29 -2.8377 1.03538
30 0.2048 -0.00000
31 0.2714 -0.00000
32 0.5680 -0.00000
33 0.7672 -0.00000
34 1.0944 -0.00000
35 1.2889 -0.00000
36 1.4783 -0.00000
37 1.6683 -0.00000
38 1.8493 -0.00000
39 1.9157 -0.00000
40 2.0329 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4469 2.00000
3 -24.2697 2.00000
4 -24.2048 2.00000
5 -16.7048 2.00000
6 -16.1181 2.00000
7 -16.0038 2.00000
8 -15.9062 2.00000
9 -12.6019 2.00000
10 -11.4010 2.00000
11 -11.2462 2.00000
12 -11.1982 2.00000
13 -10.3237 2.00000
14 -10.2678 2.00000
15 -10.1139 2.00000
16 -10.0895 2.00000
17 -10.0274 2.00000
18 -9.7868 2.00000
19 -9.7044 2.00000
20 -9.6318 2.00000
21 -7.6160 2.00000
22 -7.1671 2.00000
23 -6.8889 2.00000
24 -6.6317 2.00000
25 -6.3893 2.00000
26 -6.1991 2.00000
27 -6.0566 2.00000
28 -5.6968 2.00000
29 -2.8363 1.02353
30 0.1244 -0.00000
31 0.2581 -0.00000
32 0.5560 -0.00000
33 0.7668 -0.00000
34 1.0813 -0.00000
35 1.3896 -0.00000
36 1.5199 -0.00000
37 1.7376 -0.00000
38 1.7949 -0.00000
39 1.9137 -0.00000
40 2.1187 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4469 2.00000
3 -24.2696 2.00000
4 -24.2048 2.00000
5 -16.7044 2.00000
6 -16.1177 2.00000
7 -16.0038 2.00000
8 -15.9074 2.00000
9 -12.6010 2.00000
10 -11.3998 2.00000
11 -11.2462 2.00000
12 -11.1980 2.00000
13 -10.3265 2.00000
14 -10.2689 2.00000
15 -10.1118 2.00000
16 -10.0890 2.00000
17 -10.0259 2.00000
18 -9.7860 2.00000
19 -9.7072 2.00000
20 -9.6320 2.00000
21 -7.6196 2.00000
22 -7.1641 2.00000
23 -6.8878 2.00000
24 -6.6314 2.00000
25 -6.3902 2.00000
26 -6.2002 2.00000
27 -6.0563 2.00000
28 -5.6990 2.00000
29 -2.8311 0.97934
30 0.2465 -0.00000
31 0.2801 -0.00000
32 0.4600 -0.00000
33 0.6863 -0.00000
34 1.0534 -0.00000
35 1.4065 -0.00000
36 1.5775 -0.00000
37 1.8068 -0.00000
38 1.8506 -0.00000
39 1.9930 -0.00000
40 2.1813 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.4466 2.00000
3 -24.2693 2.00000
4 -24.2044 2.00000
5 -16.7041 2.00000
6 -16.1177 2.00000
7 -16.0036 2.00000
8 -15.9073 2.00000
9 -12.6007 2.00000
10 -11.3999 2.00000
11 -11.2459 2.00000
12 -11.1974 2.00000
13 -10.3244 2.00000
14 -10.2683 2.00000
15 -10.1137 2.00000
16 -10.0886 2.00000
17 -10.0253 2.00000
18 -9.7860 2.00000
19 -9.7067 2.00000
20 -9.6312 2.00000
21 -7.6172 2.00000
22 -7.1644 2.00000
23 -6.8867 2.00000
24 -6.6307 2.00000
25 -6.3896 2.00000
26 -6.1980 2.00000
27 -6.0556 2.00000
28 -5.6980 2.00000
29 -2.8371 1.03079
30 0.3963 -0.00000
31 0.4264 -0.00000
32 0.4867 -0.00000
33 0.6975 -0.00000
34 0.8717 -0.00000
35 0.9355 -0.00000
36 1.2328 -0.00000
37 1.3619 -0.00000
38 2.0527 -0.00000
39 2.2466 -0.00000
40 2.3183 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.196 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.881 -6.847 -0.024 0.099 -0.092 0.003 -0.042 0.033
-6.847 3.824 0.059 -0.042 0.052 -0.012 0.021 -0.018
-0.024 0.059 5.857 0.034 0.207 -1.922 -0.024 -0.092
0.099 -0.042 0.034 5.859 0.345 -0.024 -1.922 -0.147
-0.092 0.052 0.207 0.345 5.916 -0.092 -0.147 -1.925
0.003 -0.012 -1.922 -0.024 -0.092 0.655 0.011 0.036
-0.042 0.021 -0.024 -1.922 -0.147 0.011 0.655 0.058
0.033 -0.018 -0.092 -0.147 -1.925 0.036 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.81085 381.94264 626.28455 -218.43782 94.40938 -12.90228
Hartree 1473.03024 1187.01354 1354.57506 -153.01686 59.42270 -23.43943
E(xc) -233.53846 -233.69900 -233.57791 -0.06774 0.22400 0.12191
Local -2870.11336 -2198.22042 -2600.53729 364.51995 -147.37837 39.85695
n-local -116.05539 -119.61081 -117.74502 -1.77827 0.84138 0.39303
augment 21.85335 22.78109 22.09208 0.53015 -0.51527 -0.25802
Kinetic 930.16284 943.62545 933.04346 8.22819 -6.98467 -3.69864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6023936 -3.9199836 -3.6175491 -0.0223995 0.0191389 0.0735295
in kB -5.7716733 -6.2805089 -5.7959552 -0.0358880 0.0306639 0.1178073
external PRESSURE = -5.9493791 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.750E+01 0.185E+02 0.433E+01 -.787E+01 -.163E+02 -.304E+01 0.356E+00 -.220E+01 -.133E+01 0.340E-02 -.551E-02 -.468E-02
-.137E+03 -.195E+03 -.322E+02 0.158E+03 0.206E+03 0.564E+02 -.212E+02 -.115E+02 -.242E+02 0.430E-02 0.897E-03 -.492E-02
-.173E+02 0.164E+03 -.190E+03 0.134E+02 -.197E+03 0.197E+03 0.399E+01 0.324E+02 -.724E+01 0.261E-02 -.245E-02 0.532E-03
0.284E+02 0.160E+03 0.171E+03 -.498E+02 -.169E+03 -.192E+03 0.214E+02 0.906E+01 0.205E+02 0.745E-02 -.497E-02 -.608E-02
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0.293E+02 -.620E+02 -.382E+02 -.328E+02 0.663E+02 0.389E+02 0.350E+01 -.435E+01 -.605E+00 0.376E-03 0.722E-03 0.651E-03
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-----------------------------------------------------------------------------------------------
-.708E+01 -.314E+02 -.110E+02 -.604E-13 0.171E-12 0.000E+00 0.708E+01 0.314E+02 0.111E+02 0.161E-01 0.301E-02 -.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15698 6.41772 4.85537 -0.016544 -0.021728 -0.046196
5.74477 7.90703 4.48065 0.005199 -0.024349 0.016506
5.58601 6.13008 6.40615 0.022675 0.013687 0.032796
5.78257 5.22334 3.88311 -0.026378 0.026824 0.018347
3.55359 6.29622 4.56952 0.009201 -0.005034 0.000848
5.39868 8.62791 3.29293 -0.012712 -0.011747 -0.002480
6.06494 7.08012 7.36222 -0.017229 -0.012730 -0.002940
7.13524 4.74665 3.97332 -0.015945 -0.001909 -0.008657
2.52744 6.80935 5.41891 0.043173 -0.030849 0.052671
5.75415 9.65996 3.40944 0.004610 0.027031 -0.002555
4.30819 8.63804 3.13628 -0.006955 0.015382 -0.002251
5.87615 8.17960 2.40665 0.025794 -0.003360 -0.006949
5.36920 7.92681 7.47450 -0.003907 -0.003527 0.008276
7.04856 7.47658 7.06747 0.014797 -0.001415 -0.008941
6.15677 6.56196 8.32703 -0.002689 -0.002780 -0.007266
7.81991 5.44545 3.47071 0.015516 0.021791 -0.003379
7.16622 3.77418 3.46277 -0.007549 -0.000933 -0.016437
7.43553 4.61601 5.02269 0.014198 0.000565 0.026993
2.89900 7.57878 6.11740 -0.003374 -0.001024 -0.018106
2.08747 5.98761 6.00643 0.000187 0.016986 -0.012156
1.74735 7.25882 4.78967 -0.043457 0.011257 -0.030314
4.76502 3.95542 3.18263 0.001390 -0.012138 0.012190
-----------------------------------------------------------------------------------
total drift: 0.015672 0.007519 0.035611
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0498468401 eV
energy without entropy= -115.9934781764 energy(sigma->0) = -116.03105729
d Force = 0.2053476E-03[-0.617E-04, 0.472E-03] d Energy = 0.2403654E-03-0.350E-04
d Force = 0.6839299E+00[ 0.686E+00, 0.682E+00] d Ewald = 0.6839298E+00 0.142E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1224747E-03 (-0.1146806E-02)
number of electron 57.0000028 magnetization
augmentation part 3.0723775 magnetization
free energy = -0.116049971757E+03 energy without entropy= -0.115993603178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1923857E-04 (-0.3170219E-04)
number of electron 57.0000028 magnetization
augmentation part 3.0724428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
0.9005
free energy = -0.116049990996E+03 energy without entropy= -0.115993622355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1820656E-05 (-0.9027044E-06)
number of electron 57.0000028 magnetization
augmentation part 3.0724428 magnetization
free energy = -0.116049989175E+03 energy without entropy= -0.115993620560E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6067 2 -79.7655 3 -79.8001 4 -80.2571 5 -79.7092
6 -58.8462 7 -58.9186 8 -58.9372 9 -58.9464 10 -41.1064
11 -41.1084 12 -41.1239 13 -41.1837 14 -41.1364 15 -41.1632
16 -41.2466 17 -41.1610 18 -41.2192 19 -41.2842 20 -41.1107
21 -41.1879 22 -39.1523
E-fermi : -2.8332 XC(G=0): -2.5454 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2182 2.00000
2 -24.4477 2.00000
3 -24.2673 2.00000
4 -24.2022 2.00000
5 -16.7045 2.00000
6 -16.1178 2.00000
7 -16.0023 2.00000
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10 -11.3997 2.00000
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12 -11.1957 2.00000
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35 1.1989 -0.00000
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39 2.0853 -0.00000
40 2.1649 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4481 2.00000
3 -24.2677 2.00000
4 -24.2026 2.00000
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25 -6.3912 2.00000
26 -6.2014 2.00000
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29 -2.8307 0.97829
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34 1.3019 -0.00000
35 1.3736 -0.00000
36 1.4106 -0.00000
37 1.6124 -0.00000
38 1.6518 -0.00000
39 1.7871 -0.00000
40 2.1385 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4481 2.00000
3 -24.2677 2.00000
4 -24.2027 2.00000
5 -16.7046 2.00000
6 -16.1183 2.00000
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8 -15.9058 2.00000
9 -12.6020 2.00000
10 -11.4005 2.00000
11 -11.2453 2.00000
12 -11.1960 2.00000
13 -10.3247 2.00000
14 -10.2671 2.00000
15 -10.1165 2.00000
16 -10.0889 2.00000
17 -10.0262 2.00000
18 -9.7866 2.00000
19 -9.7038 2.00000
20 -9.6307 2.00000
21 -7.6195 2.00000
22 -7.1667 2.00000
23 -6.8894 2.00000
24 -6.6291 2.00000
25 -6.3904 2.00000
26 -6.2006 2.00000
27 -6.0551 2.00000
28 -5.6971 2.00000
29 -2.8361 1.02416
30 -0.0764 -0.00000
31 0.3171 -0.00000
32 0.8702 -0.00000
33 0.9337 -0.00000
34 1.1923 -0.00000
35 1.2316 -0.00000
36 1.4847 -0.00000
37 1.5764 -0.00000
38 1.6920 -0.00000
39 1.8982 -0.00000
40 2.2617 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2186 2.00000
2 -24.4481 2.00000
3 -24.2678 2.00000
4 -24.2027 2.00000
5 -16.7046 2.00000
6 -16.1176 2.00000
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8 -15.9058 2.00000
9 -12.6012 2.00000
10 -11.4000 2.00000
11 -11.2457 2.00000
12 -11.1978 2.00000
13 -10.3266 2.00000
14 -10.2682 2.00000
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20 -9.6314 2.00000
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22 -7.1656 2.00000
23 -6.8904 2.00000
24 -6.6289 2.00000
25 -6.3903 2.00000
26 -6.2007 2.00000
27 -6.0558 2.00000
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29 -2.8294 0.96742
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2186 2.00000
2 -24.4481 2.00000
3 -24.2678 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2186 2.00000
2 -24.4480 2.00000
3 -24.2677 2.00000
4 -24.2027 2.00000
5 -16.7044 2.00000
6 -16.1178 2.00000
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8 -15.9057 2.00000
9 -12.6013 2.00000
10 -11.4004 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4481 2.00000
3 -24.2677 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2674 2.00000
4 -24.2022 2.00000
5 -16.7037 2.00000
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23 -6.8876 2.00000
24 -6.6280 2.00000
25 -6.3909 2.00000
26 -6.1979 2.00000
27 -6.0547 2.00000
28 -5.6975 2.00000
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36 1.2329 -0.00000
37 1.3631 -0.00000
38 2.0525 -0.00000
39 2.2463 -0.00000
40 2.3184 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.196 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.876 -6.844 -0.027 0.092 -0.093 0.005 -0.040 0.034
-6.844 3.823 0.061 -0.038 0.053 -0.013 0.019 -0.018
-0.027 0.061 5.858 0.038 0.207 -1.922 -0.025 -0.092
0.092 -0.038 0.038 5.854 0.343 -0.025 -1.921 -0.146
-0.093 0.053 0.207 0.343 5.916 -0.092 -0.146 -1.925
0.005 -0.013 -1.922 -0.025 -0.092 0.655 0.011 0.037
-0.040 0.019 -0.025 -1.921 -0.146 0.011 0.655 0.058
0.034 -0.018 -0.092 -0.146 -1.925 0.037 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.56239 381.98072 626.34851 -218.22920 94.59952 -13.05284
Hartree 1472.85450 1186.95017 1354.70749 -152.90825 59.50195 -23.49094
E(xc) -233.53510 -233.69549 -233.57431 -0.06758 0.22405 0.12195
Local -2869.70656 -2198.17796 -2600.73887 364.22028 -147.63908 40.04176
n-local -116.04844 -119.59769 -117.74335 -1.77587 0.84502 0.38863
augment 21.85363 22.78004 22.09221 0.52956 -0.51609 -0.25732
Kinetic 930.15229 943.60240 933.02835 8.21712 -6.99005 -3.69415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6197669 -3.9102737 -3.6324542 -0.0139350 0.0253320 0.0570906
in kB -5.7995084 -6.2649518 -5.8198357 -0.0223263 0.0405863 0.0914693
external PRESSURE = -5.9614320 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.745E+01 0.185E+02 0.426E+01 -.784E+01 -.163E+02 -.298E+01 0.362E+00 -.220E+01 -.130E+01 0.385E-02 0.532E-02 0.305E-02
-.137E+03 -.195E+03 -.322E+02 0.158E+03 0.206E+03 0.564E+02 -.212E+02 -.115E+02 -.242E+02 0.103E-01 0.106E-02 0.353E-02
-.174E+02 0.164E+03 -.190E+03 0.134E+02 -.197E+03 0.197E+03 0.399E+01 0.324E+02 -.723E+01 -.312E-02 0.419E-02 -.609E-02
0.284E+02 0.160E+03 0.171E+03 -.498E+02 -.169E+03 -.192E+03 0.214E+02 0.908E+01 0.205E+02 0.217E-01 -.442E-03 0.785E-02
0.190E+03 0.960E+02 0.133E+03 -.196E+03 -.114E+03 -.163E+03 0.649E+01 0.178E+02 0.296E+02 0.321E-02 0.193E-01 -.363E-02
0.105E+02 -.155E+03 0.160E+03 -.121E+02 0.158E+03 -.166E+03 0.158E+01 -.385E+01 0.559E+01 -.779E-03 -.277E-02 0.546E-02
-.759E+02 -.910E+02 -.185E+03 0.784E+02 0.955E+02 0.190E+03 -.250E+01 -.451E+01 -.482E+01 0.220E-03 0.269E-02 -.284E-02
-.184E+03 0.115E+03 0.381E+02 0.191E+03 -.118E+03 -.378E+02 -.696E+01 0.292E+01 -.327E+00 0.814E-02 -.373E-02 -.872E-04
0.191E+03 -.467E+02 -.861E+02 -.197E+03 0.487E+02 0.900E+02 0.535E+01 -.204E+01 -.384E+01 -.398E-02 0.592E-02 -.223E-02
-.201E+02 -.748E+02 0.116E+02 0.219E+02 0.802E+02 -.110E+02 -.183E+01 -.539E+01 -.590E+00 -.127E-03 -.603E-03 0.750E-03
0.632E+02 -.302E+02 0.353E+02 -.688E+02 0.303E+02 -.362E+02 0.556E+01 -.831E-01 0.841E+00 0.665E-04 -.748E-03 0.128E-02
-.283E+02 0.136E+00 0.724E+02 0.307E+02 -.238E+01 -.769E+02 -.241E+01 0.224E+01 0.453E+01 -.357E-03 -.473E-03 0.164E-03
0.293E+02 -.620E+02 -.382E+02 -.328E+02 0.663E+02 0.389E+02 0.350E+01 -.434E+01 -.606E+00 0.577E-03 0.794E-04 -.721E-03
-.702E+02 -.345E+02 -.141E+02 0.752E+02 0.366E+02 0.126E+02 -.503E+01 -.207E+01 0.150E+01 -.537E-03 0.308E-03 -.514E-03
-.143E+02 0.211E+02 -.726E+02 0.148E+02 -.238E+02 0.776E+02 -.476E+00 0.268E+01 -.500E+01 0.706E-04 0.755E-03 0.120E-04
-.644E+02 -.211E+02 0.383E+02 0.679E+02 0.246E+02 -.409E+02 -.355E+01 -.355E+01 0.259E+01 0.826E-03 -.114E-02 -.189E-03
-.240E+02 0.686E+02 0.349E+02 0.242E+02 -.737E+02 -.376E+02 -.159E+00 0.507E+01 0.265E+01 0.111E-02 -.208E-03 0.436E-03
-.469E+02 0.322E+02 -.520E+02 0.485E+02 -.329E+02 0.575E+02 -.157E+01 0.716E+00 -.543E+01 0.145E-02 -.725E-03 -.726E-03
0.166E+02 -.533E+02 -.527E+02 -.148E+02 0.572E+02 0.562E+02 -.178E+01 -.389E+01 -.355E+01 -.506E-03 0.477E-03 -.126E-03
0.489E+02 0.443E+02 -.441E+02 -.512E+02 -.484E+02 0.471E+02 0.225E+01 0.421E+01 -.300E+01 -.886E-03 0.485E-03 -.241E-03
0.646E+02 -.315E+02 0.274E+02 -.687E+02 0.339E+02 -.307E+02 0.404E+01 -.231E+01 0.324E+01 0.438E-03 0.485E-03 0.427E-03
0.249E+02 0.430E+02 0.288E+02 -.249E+02 -.430E+02 -.288E+02 0.692E-01 -.151E-01 0.185E-01 0.194E-03 -.464E-03 -.762E-03
-----------------------------------------------------------------------------------------------
-.712E+01 -.315E+02 -.111E+02 0.355E-14 -.711E-14 0.217E-12 0.708E+01 0.314E+02 0.111E+02 0.419E-01 0.298E-01 0.481E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15690 6.41762 4.85493 -0.018901 -0.020471 -0.028196
5.74441 7.90706 4.48049 0.000627 -0.020593 0.011822
5.58623 6.13008 6.40617 0.019178 0.011028 0.017857
5.78190 5.22335 3.88260 -0.021561 0.020105 0.009526
3.55345 6.29561 4.56967 0.009444 -0.009847 0.002586
5.39881 8.62801 3.29255 -0.004979 -0.006690 -0.001418
6.06503 7.08007 7.36244 -0.012601 -0.015723 -0.002735
7.13497 4.74706 3.97332 -0.024372 0.005559 -0.006333
2.52763 6.80909 5.41915 0.033612 -0.021481 0.039154
5.75445 9.66009 3.40936 0.004337 0.024064 -0.003249
4.30846 8.63846 3.13543 -0.007342 0.014760 -0.002563
5.87694 8.17961 2.40674 0.025222 -0.002101 -0.008247
5.36912 7.92664 7.47500 -0.001545 -0.003848 0.009319
7.04879 7.47650 7.06761 0.011954 -0.001196 -0.005238
6.15681 6.56130 8.32699 -0.000977 0.000137 -0.006893
7.81956 5.44621 3.47112 0.014715 0.022804 -0.002506
7.16618 3.77485 3.46265 -0.006308 -0.004074 -0.017520
7.43471 4.61642 5.02286 0.013674 0.001450 0.026746
2.89943 7.57885 6.11721 -0.003631 -0.001626 -0.017865
2.08778 5.98758 6.00680 -0.000789 0.014378 -0.008138
1.74704 7.25846 4.78943 -0.031301 0.005616 -0.018728
4.76511 3.95473 3.18334 0.001544 -0.012253 0.012619
-----------------------------------------------------------------------------------
total drift: -0.001409 0.000222 0.019215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0499891749 eV
energy without entropy= -115.9936205602 energy(sigma->0) = -116.03119964
d Force = 0.1351635E-03[ 0.131E-03, 0.139E-03] d Energy = 0.1423348E-03-0.717E-05
d Force = 0.1464271E+00[ 0.147E+00, 0.146E+00] d Ewald = 0.1464271E+00-0.145E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000142 1 .order -0.000135 -0.000139 -0.000131
(g-gl).g = 0.115E-02 g.g = 0.108E-02 gl.gl = 0.685E-03
g(Force) = 0.108E-02 g(Stress)= 0.000E+00 ortho =-0.722E-04
gamma = 1.68026
trial = 0.14550
opt step = 0.58199 (harmonic = 2.53502) maximal distance =0.00316842
next E = -116.051059 (d E = -0.00121)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8360762E-04 (-0.1007387E-01)
number of electron 57.0000026 magnetization
augmentation part 3.0717426 magnetization
free energy = -0.116050074603E+03 energy without entropy= -0.115993706328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1576564E-03 (-0.2305257E-03)
number of electron 57.0000026 magnetization
augmentation part 3.0718756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
0.9673
free energy = -0.116050232260E+03 energy without entropy= -0.115993863841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1312673E-04 (-0.6074130E-05)
number of electron 57.0000026 magnetization
augmentation part 3.0718162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0289 2.0888
free energy = -0.116050219133E+03 energy without entropy= -0.115993850781E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1508322E-05 (-0.9458213E-05)
number of electron 57.0000026 magnetization
augmentation part 3.0718162 magnetization
free energy = -0.116050220641E+03 energy without entropy= -0.115993852347E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6062 2 -79.7714 3 -79.7968 4 -80.2534 5 -79.7050
6 -58.8482 7 -58.9180 8 -58.9397 9 -58.9477 10 -41.1042
11 -41.1135 12 -41.1263 13 -41.1826 14 -41.1322 15 -41.1597
16 -41.2513 17 -41.1692 18 -41.2223 19 -41.2828 20 -41.1128
21 -41.1725 22 -39.1536
E-fermi : -2.8308 XC(G=0): -2.5436 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2158 2.00000
2 -24.4449 2.00000
3 -24.2627 2.00000
4 -24.2015 2.00000
5 -16.7026 2.00000
6 -16.1170 2.00000
7 -16.0018 2.00000
8 -15.9034 2.00000
9 -12.5993 2.00000
10 -11.3975 2.00000
11 -11.2426 2.00000
12 -11.1937 2.00000
13 -10.3265 2.00000
14 -10.2665 2.00000
15 -10.1118 2.00000
16 -10.0867 2.00000
17 -10.0228 2.00000
18 -9.7885 2.00000
19 -9.6998 2.00000
20 -9.6289 2.00000
21 -7.6270 2.00000
22 -7.1640 2.00000
23 -6.8907 2.00000
24 -6.6226 2.00000
25 -6.3904 2.00000
26 -6.2033 2.00000
27 -6.0531 2.00000
28 -5.6948 2.00000
29 -2.8262 0.96096
30 -0.2323 -0.00000
31 0.6963 -0.00000
32 0.8584 -0.00000
33 1.0007 -0.00000
34 1.0362 -0.00000
35 1.1995 -0.00000
36 1.2305 -0.00000
37 1.8567 -0.00000
38 1.8985 -0.00000
39 2.0859 -0.00000
40 2.1651 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4454 2.00000
3 -24.2632 2.00000
4 -24.2020 2.00000
5 -16.7023 2.00000
6 -16.1170 2.00000
7 -16.0020 2.00000
8 -15.9048 2.00000
9 -12.5989 2.00000
10 -11.3974 2.00000
11 -11.2429 2.00000
12 -11.1937 2.00000
13 -10.3283 2.00000
14 -10.2678 2.00000
15 -10.1127 2.00000
16 -10.0867 2.00000
17 -10.0215 2.00000
18 -9.7887 2.00000
19 -9.7032 2.00000
20 -9.6292 2.00000
21 -7.6292 2.00000
22 -7.1629 2.00000
23 -6.8902 2.00000
24 -6.6232 2.00000
25 -6.3923 2.00000
26 -6.2037 2.00000
27 -6.0539 2.00000
28 -5.6979 2.00000
29 -2.8283 0.97819
30 0.0237 -0.00000
31 0.2091 -0.00000
32 0.7656 -0.00000
33 1.0805 -0.00000
34 1.3026 -0.00000
35 1.3735 -0.00000
36 1.4114 -0.00000
37 1.6137 -0.00000
38 1.6530 -0.00000
39 1.7876 -0.00000
40 2.1391 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4453 2.00000
3 -24.2632 2.00000
4 -24.2020 2.00000
5 -16.7027 2.00000
6 -16.1175 2.00000
7 -16.0020 2.00000
8 -15.9036 2.00000
9 -12.5997 2.00000
10 -11.3983 2.00000
11 -11.2431 2.00000
12 -11.1940 2.00000
13 -10.3253 2.00000
14 -10.2669 2.00000
15 -10.1147 2.00000
16 -10.0873 2.00000
17 -10.0230 2.00000
18 -9.7893 2.00000
19 -9.7004 2.00000
20 -9.6292 2.00000
21 -7.6260 2.00000
22 -7.1657 2.00000
23 -6.8909 2.00000
24 -6.6237 2.00000
25 -6.3914 2.00000
26 -6.2029 2.00000
27 -6.0542 2.00000
28 -5.6958 2.00000
29 -2.8337 1.02425
30 -0.0758 -0.00000
31 0.3178 -0.00000
32 0.8709 -0.00000
33 0.9346 -0.00000
34 1.1921 -0.00000
35 1.2309 -0.00000
36 1.4855 -0.00000
37 1.5767 -0.00000
38 1.6922 -0.00000
39 1.9001 -0.00000
40 2.2625 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4454 2.00000
3 -24.2632 2.00000
4 -24.2020 2.00000
5 -16.7027 2.00000
6 -16.1168 2.00000
7 -16.0029 2.00000
8 -15.9036 2.00000
9 -12.5990 2.00000
10 -11.3978 2.00000
11 -11.2434 2.00000
12 -11.1958 2.00000
13 -10.3272 2.00000
14 -10.2680 2.00000
15 -10.1085 2.00000
16 -10.0877 2.00000
17 -10.0232 2.00000
18 -9.7898 2.00000
19 -9.7003 2.00000
20 -9.6298 2.00000
21 -7.6276 2.00000
22 -7.1646 2.00000
23 -6.8920 2.00000
24 -6.6235 2.00000
25 -6.3914 2.00000
26 -6.2031 2.00000
27 -6.0548 2.00000
28 -5.6951 2.00000
29 -2.8270 0.96734
30 -0.0284 -0.00000
31 0.1643 -0.00000
32 0.8559 -0.00000
33 1.1477 -0.00000
34 1.2155 -0.00000
35 1.3047 -0.00000
36 1.4233 -0.00000
37 1.4947 -0.00000
38 1.6866 -0.00000
39 1.8777 -0.00000
40 2.2137 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4453 2.00000
3 -24.2632 2.00000
4 -24.2019 2.00000
5 -16.7022 2.00000
6 -16.1172 2.00000
7 -16.0020 2.00000
8 -15.9048 2.00000
9 -12.5989 2.00000
10 -11.3977 2.00000
11 -11.2430 2.00000
12 -11.1934 2.00000
13 -10.3264 2.00000
14 -10.2675 2.00000
15 -10.1150 2.00000
16 -10.0867 2.00000
17 -10.0211 2.00000
18 -9.7889 2.00000
19 -9.7033 2.00000
20 -9.6290 2.00000
21 -7.6273 2.00000
22 -7.1640 2.00000
23 -6.8893 2.00000
24 -6.6233 2.00000
25 -6.3928 2.00000
26 -6.2022 2.00000
27 -6.0540 2.00000
28 -5.6978 2.00000
29 -2.8350 1.03549
30 0.2054 -0.00000
31 0.2718 -0.00000
32 0.5694 -0.00000
33 0.7687 -0.00000
34 1.0958 -0.00000
35 1.2902 -0.00000
36 1.4776 -0.00000
37 1.6673 -0.00000
38 1.8508 -0.00000
39 1.9179 -0.00000
40 2.0334 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4453 2.00000
3 -24.2632 2.00000
4 -24.2020 2.00000
5 -16.7025 2.00000
6 -16.1170 2.00000
7 -16.0028 2.00000
8 -15.9036 2.00000
9 -12.5991 2.00000
10 -11.3982 2.00000
11 -11.2435 2.00000
12 -11.1954 2.00000
13 -10.3255 2.00000
14 -10.2678 2.00000
15 -10.1109 2.00000
16 -10.0878 2.00000
17 -10.0230 2.00000
18 -9.7902 2.00000
19 -9.7002 2.00000
20 -9.6293 2.00000
21 -7.6257 2.00000
22 -7.1655 2.00000
23 -6.8914 2.00000
24 -6.6237 2.00000
25 -6.3916 2.00000
26 -6.2013 2.00000
27 -6.0547 2.00000
28 -5.6951 2.00000
29 -2.8336 1.02365
30 0.1257 -0.00000
31 0.2571 -0.00000
32 0.5581 -0.00000
33 0.7679 -0.00000
34 1.0820 -0.00000
35 1.3884 -0.00000
36 1.5219 -0.00000
37 1.7380 -0.00000
38 1.7947 -0.00000
39 1.9157 -0.00000
40 2.1224 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4453 2.00000
3 -24.2631 2.00000
4 -24.2020 2.00000
5 -16.7021 2.00000
6 -16.1165 2.00000
7 -16.0029 2.00000
8 -15.9047 2.00000
9 -12.5982 2.00000
10 -11.3970 2.00000
11 -11.2434 2.00000
12 -11.1952 2.00000
13 -10.3283 2.00000
14 -10.2689 2.00000
15 -10.1089 2.00000
16 -10.0872 2.00000
17 -10.0215 2.00000
18 -9.7895 2.00000
19 -9.7031 2.00000
20 -9.6295 2.00000
21 -7.6293 2.00000
22 -7.1624 2.00000
23 -6.8903 2.00000
24 -6.6234 2.00000
25 -6.3925 2.00000
26 -6.2025 2.00000
27 -6.0544 2.00000
28 -5.6972 2.00000
29 -2.8284 0.97923
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31 0.2818 -0.00000
32 0.4609 -0.00000
33 0.6879 -0.00000
34 1.0527 -0.00000
35 1.4077 -0.00000
36 1.5787 -0.00000
37 1.8066 -0.00000
38 1.8499 -0.00000
39 1.9932 -0.00000
40 2.1860 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4450 2.00000
3 -24.2628 2.00000
4 -24.2016 2.00000
5 -16.7018 2.00000
6 -16.1165 2.00000
7 -16.0026 2.00000
8 -15.9046 2.00000
9 -12.5979 2.00000
10 -11.3971 2.00000
11 -11.2431 2.00000
12 -11.1946 2.00000
13 -10.3262 2.00000
14 -10.2683 2.00000
15 -10.1108 2.00000
16 -10.0869 2.00000
17 -10.0209 2.00000
18 -9.7894 2.00000
19 -9.7026 2.00000
20 -9.6288 2.00000
21 -7.6269 2.00000
22 -7.1628 2.00000
23 -6.8891 2.00000
24 -6.6227 2.00000
25 -6.3920 2.00000
26 -6.2002 2.00000
27 -6.0538 2.00000
28 -5.6962 2.00000
29 -2.8345 1.03090
30 0.3974 -0.00000
31 0.4262 -0.00000
32 0.4860 -0.00000
33 0.6992 -0.00000
34 0.8743 -0.00000
35 0.9366 -0.00000
36 1.2340 -0.00000
37 1.3652 -0.00000
38 2.0516 -0.00000
39 2.2456 -0.00000
40 2.3185 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.870 -6.841 -0.028 0.074 -0.096 0.005 -0.033 0.035
-6.841 3.821 0.061 -0.028 0.055 -0.013 0.015 -0.019
-0.028 0.061 5.866 0.047 0.210 -1.925 -0.029 -0.093
0.074 -0.028 0.047 5.840 0.336 -0.029 -1.915 -0.144
-0.096 0.055 0.210 0.336 5.913 -0.093 -0.143 -1.924
0.005 -0.013 -1.925 -0.029 -0.093 0.656 0.013 0.037
-0.033 0.015 -0.029 -1.915 -0.143 0.013 0.653 0.057
0.035 -0.019 -0.093 -0.144 -1.924 0.037 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 777.81494 382.09525 626.54026 -217.60283 95.16929 -13.50555
Hartree 1472.28213 1186.75849 1355.05953 -152.54190 59.69582 -23.60929
E(xc) -233.52523 -233.68494 -233.56314 -0.06679 0.22379 0.12224
Local -2868.42495 -2198.05756 -2601.32513 363.26639 -148.34804 40.55013
n-local -116.02264 -119.55260 -117.73935 -1.77243 0.86300 0.37511
augment 21.85287 22.77243 22.08832 0.52628 -0.51845 -0.25600
Kinetic 930.12521 943.51212 932.96498 8.16804 -7.01029 -3.69412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6501465 -3.9092822 -3.7269929 -0.0232514 0.0751254 -0.0174862
in kB -5.8481820 -6.2633633 -5.9713035 -0.0372528 0.1203643 -0.0280159
external PRESSURE = -6.0276163 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.733E+01 0.183E+02 0.407E+01 -.773E+01 -.161E+02 -.283E+01 0.377E+00 -.216E+01 -.120E+01 -.167E-03 -.955E-02 -.116E-01
-.137E+03 -.195E+03 -.323E+02 0.158E+03 0.206E+03 0.565E+02 -.211E+02 -.115E+02 -.242E+02 -.327E-03 -.552E-02 -.829E-02
-.175E+02 0.164E+03 -.189E+03 0.136E+02 -.197E+03 0.197E+03 0.398E+01 0.324E+02 -.720E+01 0.414E-02 -.445E-02 0.191E-04
0.284E+02 0.161E+03 0.172E+03 -.498E+02 -.170E+03 -.192E+03 0.213E+02 0.914E+01 0.206E+02 -.930E-02 -.103E-02 -.125E-01
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-----------------------------------------------------------------------------------------------
-.711E+01 -.316E+02 -.111E+02 -.149E-12 -.199E-12 0.391E-13 0.712E+01 0.317E+02 0.112E+02 -.707E-02 -.226E-01 -.490E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15669 6.41733 4.85362 -0.024044 -0.009637 0.028532
5.74332 7.90716 4.48002 0.000724 -0.016024 0.008879
5.58691 6.13010 6.40621 0.003581 0.019771 -0.025713
5.77991 5.22338 3.88109 0.019943 0.004770 0.008929
3.55305 6.29377 4.57010 0.012030 0.000393 -0.000390
5.39921 8.62832 3.29143 0.009557 0.000993 0.014387
6.06531 7.07992 7.36310 -0.006987 -0.023831 -0.013533
7.13416 4.74829 3.97333 -0.037003 0.014608 -0.002456
2.52818 6.80831 5.41986 -0.003681 0.011943 -0.002705
5.75534 9.66050 3.40911 0.000077 0.013466 -0.004870
4.30927 8.63972 3.13288 -0.012701 0.009911 -0.003144
5.87932 8.17961 2.40702 0.021253 -0.002489 -0.013850
5.36888 7.92613 7.47649 0.002911 -0.007345 0.007523
7.04951 7.47625 7.06805 -0.001776 -0.002299 0.001778
6.15693 6.55931 8.32688 0.000416 0.008396 -0.009314
7.81850 5.44848 3.47235 0.014409 0.021855 -0.003084
7.16607 3.77687 3.46228 -0.002089 -0.018409 -0.023513
7.43226 4.61764 5.02337 0.014259 -0.000258 0.023445
2.90071 7.57905 6.11664 -0.009338 -0.005153 -0.020909
2.08869 5.98751 6.00789 -0.007656 0.006923 0.001228
1.74612 7.25739 4.78869 0.005426 -0.014000 0.016759
4.76538 3.95264 3.18545 0.000689 -0.013587 0.012023
-----------------------------------------------------------------------------------
total drift: 0.012503 0.011092 0.023359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0502206412 eV
energy without entropy= -115.9938523473 energy(sigma->0) = -116.03143121
d Force = 0.2005704E-03[ 0.763E-05, 0.394E-03] d Energy = 0.2314662E-03-0.309E-04
d Force = 0.4411601E+00[ 0.443E+00, 0.440E+00] d Ewald = 0.4411599E+00 0.213E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1136339E-03 (-0.5973840E-03)
number of electron 57.0000026 magnetization
augmentation part 3.0717086 magnetization
free energy = -0.116050332767E+03 energy without entropy= -0.115993964573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1018872E-04 (-0.1844269E-04)
number of electron 57.0000026 magnetization
augmentation part 3.0719654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8452
0.8452
free energy = -0.116050342955E+03 energy without entropy= -0.115993974717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.1449414E-05 (-0.8210696E-06)
number of electron 57.0000026 magnetization
augmentation part 3.0719654 magnetization
free energy = -0.116050341506E+03 energy without entropy= -0.115993973277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6061 2 -79.7663 3 -79.7944 4 -80.2621 5 -79.7089
6 -58.8485 7 -58.9176 8 -58.9395 9 -58.9470 10 -41.1035
11 -41.1112 12 -41.1245 13 -41.1806 14 -41.1298 15 -41.1607
16 -41.2472 17 -41.1646 18 -41.2172 19 -41.2855 20 -41.1133
21 -41.1714 22 -39.1540
E-fermi : -2.8319 XC(G=0): -2.5433 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4494 2.00000
3 -24.2643 2.00000
4 -24.1995 2.00000
5 -16.7027 2.00000
6 -16.1164 2.00000
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12 -11.1938 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4498 2.00000
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4 -24.2000 2.00000
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29 -2.8293 0.97816
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34 1.3028 -0.00000
35 1.3737 -0.00000
36 1.4116 -0.00000
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40 2.1399 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4498 2.00000
3 -24.2647 2.00000
4 -24.2000 2.00000
5 -16.7027 2.00000
6 -16.1169 2.00000
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8 -15.9031 2.00000
9 -12.6002 2.00000
10 -11.3993 2.00000
11 -11.2440 2.00000
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13 -10.3268 2.00000
14 -10.2664 2.00000
15 -10.1140 2.00000
16 -10.0871 2.00000
17 -10.0226 2.00000
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20 -9.6283 2.00000
21 -7.6251 2.00000
22 -7.1658 2.00000
23 -6.8912 2.00000
24 -6.6224 2.00000
25 -6.3913 2.00000
26 -6.2025 2.00000
27 -6.0545 2.00000
28 -5.6964 2.00000
29 -2.8348 1.02428
30 -0.0756 -0.00000
31 0.3182 -0.00000
32 0.8717 -0.00000
33 0.9346 -0.00000
34 1.1925 -0.00000
35 1.2309 -0.00000
36 1.4853 -0.00000
37 1.5767 -0.00000
38 1.6921 -0.00000
39 1.9006 -0.00000
40 2.2628 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4498 2.00000
3 -24.2648 2.00000
4 -24.2000 2.00000
5 -16.7027 2.00000
6 -16.1161 2.00000
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12 -11.1960 2.00000
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27 -6.0552 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2648 2.00000
4 -24.1999 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4497 2.00000
3 -24.2648 2.00000
4 -24.2000 2.00000
5 -16.7026 2.00000
6 -16.1164 2.00000
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8 -15.9030 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2647 2.00000
4 -24.2000 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2644 2.00000
4 -24.1996 2.00000
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23 -6.8894 2.00000
24 -6.6214 2.00000
25 -6.3919 2.00000
26 -6.1998 2.00000
27 -6.0541 2.00000
28 -5.6968 2.00000
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36 1.2342 -0.00000
37 1.3652 -0.00000
38 2.0522 -0.00000
39 2.2461 -0.00000
40 2.3184 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.876 -6.845 -0.031 0.074 -0.099 0.006 -0.033 0.036
-6.845 3.823 0.063 -0.028 0.056 -0.014 0.015 -0.019
-0.031 0.063 5.865 0.048 0.210 -1.925 -0.029 -0.093
0.074 -0.028 0.048 5.843 0.338 -0.029 -1.916 -0.145
-0.099 0.056 0.210 0.338 5.918 -0.093 -0.144 -1.926
0.006 -0.014 -1.925 -0.029 -0.093 0.656 0.013 0.037
-0.033 0.015 -0.029 -1.916 -0.144 0.013 0.653 0.057
0.036 -0.019 -0.093 -0.145 -1.926 0.037 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 777.96422 382.00185 626.68442 -217.57833 95.32700 -13.47694
Hartree 1472.32170 1186.78629 1355.20899 -152.51925 59.78788 -23.65355
E(xc) -233.52367 -233.68322 -233.56204 -0.06708 0.22417 0.12196
Local -2868.60322 -2198.00500 -2601.61807 363.21604 -148.59608 40.57858
n-local -116.01048 -119.55410 -117.72981 -1.76922 0.86309 0.37783
augment 21.85459 22.77639 22.09093 0.52679 -0.51881 -0.25604
Kinetic 930.10133 943.51723 932.94766 8.17337 -7.01953 -3.69416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6480024 -3.9130342 -3.7303823 -0.0176771 0.0677235 -0.0023179
in kB -5.8447467 -6.2693747 -5.9767339 -0.0283219 0.1085050 -0.0037136
external PRESSURE = -6.0302851 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.734E+01 0.183E+02 0.407E+01 -.775E+01 -.161E+02 -.283E+01 0.393E+00 -.217E+01 -.121E+01 0.771E-03 0.234E-02 0.699E-03
-.136E+03 -.195E+03 -.322E+02 0.158E+03 0.207E+03 0.565E+02 -.211E+02 -.115E+02 -.242E+02 0.408E-02 0.669E-02 -.392E-02
-.176E+02 0.164E+03 -.189E+03 0.136E+02 -.196E+03 0.197E+03 0.396E+01 0.324E+02 -.718E+01 -.430E-02 -.791E-02 0.112E-01
0.285E+02 0.161E+03 0.172E+03 -.499E+02 -.170E+03 -.192E+03 0.214E+02 0.913E+01 0.206E+02 0.368E-02 -.112E-02 0.315E-02
0.190E+03 0.962E+02 0.133E+03 -.197E+03 -.114E+03 -.162E+03 0.652E+01 0.179E+02 0.295E+02 -.705E-02 0.994E-02 -.245E-02
0.104E+02 -.155E+03 0.160E+03 -.120E+02 0.158E+03 -.166E+03 0.158E+01 -.384E+01 0.560E+01 -.204E-02 -.237E-02 0.197E-02
-.759E+02 -.910E+02 -.185E+03 0.784E+02 0.955E+02 0.190E+03 -.250E+01 -.450E+01 -.483E+01 -.972E-03 0.143E-02 -.107E-02
-.184E+03 0.115E+03 0.381E+02 0.191E+03 -.117E+03 -.377E+02 -.695E+01 0.292E+01 -.335E+00 0.840E-02 -.503E-02 -.154E-03
0.191E+03 -.470E+02 -.861E+02 -.197E+03 0.490E+02 0.900E+02 0.532E+01 -.204E+01 -.387E+01 -.147E-02 0.813E-03 -.563E-03
-.201E+02 -.747E+02 0.115E+02 0.220E+02 0.801E+02 -.110E+02 -.183E+01 -.538E+01 -.594E+00 -.476E-03 -.893E-03 0.201E-03
0.632E+02 -.302E+02 0.354E+02 -.688E+02 0.303E+02 -.362E+02 0.556E+01 -.910E-01 0.851E+00 0.628E-03 -.647E-03 0.768E-03
-.284E+02 0.138E+00 0.723E+02 0.309E+02 -.238E+01 -.768E+02 -.243E+01 0.225E+01 0.452E+01 -.103E-02 0.172E-04 0.627E-03
0.293E+02 -.619E+02 -.383E+02 -.328E+02 0.663E+02 0.389E+02 0.350E+01 -.434E+01 -.612E+00 0.120E-03 -.341E-04 -.407E-03
-.701E+02 -.345E+02 -.141E+02 0.752E+02 0.365E+02 0.126E+02 -.502E+01 -.206E+01 0.149E+01 -.437E-03 0.184E-03 -.117E-03
-.143E+02 0.212E+02 -.726E+02 0.148E+02 -.239E+02 0.776E+02 -.475E+00 0.269E+01 -.500E+01 -.186E-03 0.265E-03 0.212E-03
-.644E+02 -.211E+02 0.382E+02 0.679E+02 0.247E+02 -.408E+02 -.354E+01 -.356E+01 0.258E+01 0.147E-03 -.174E-02 0.164E-03
-.241E+02 0.686E+02 0.349E+02 0.243E+02 -.737E+02 -.376E+02 -.165E+00 0.507E+01 0.266E+01 0.838E-03 0.663E-03 0.835E-03
-.469E+02 0.322E+02 -.520E+02 0.484E+02 -.329E+02 0.574E+02 -.156E+01 0.715E+00 -.542E+01 0.700E-03 -.629E-03 -.156E-02
0.166E+02 -.534E+02 -.526E+02 -.148E+02 0.573E+02 0.562E+02 -.178E+01 -.390E+01 -.354E+01 -.174E-03 0.193E-03 0.386E-03
0.489E+02 0.442E+02 -.441E+02 -.512E+02 -.484E+02 0.472E+02 0.225E+01 0.421E+01 -.301E+01 -.220E-03 0.729E-04 -.165E-03
0.645E+02 -.314E+02 0.274E+02 -.686E+02 0.337E+02 -.306E+02 0.402E+01 -.229E+01 0.323E+01 0.646E-04 0.367E-03 -.115E-03
0.249E+02 0.431E+02 0.288E+02 -.249E+02 -.431E+02 -.288E+02 0.699E-01 -.148E-01 0.188E-01 -.788E-04 -.728E-04 -.507E-03
-----------------------------------------------------------------------------------------------
-.716E+01 -.316E+02 -.112E+02 0.355E-14 -.149E-12 0.178E-13 0.716E+01 0.316E+02 0.112E+02 0.101E-02 0.252E-02 0.920E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15637 6.41716 4.85366 -0.015462 -0.005508 0.023437
5.74309 7.90700 4.48002 -0.004853 -0.013584 0.004666
5.58709 6.13033 6.40594 0.005520 0.011195 -0.019842
5.77971 5.22344 3.88086 0.004661 0.009728 0.006046
3.55310 6.29338 4.57019 0.000851 -0.006218 0.002676
5.39940 8.62839 3.29136 0.010688 0.000984 0.006095
6.06529 7.07962 7.36309 -0.001335 -0.014187 -0.012367
7.13357 4.74872 3.97330 -0.017663 0.010390 0.000597
2.52826 6.80828 5.41998 -0.004668 0.003850 -0.009647
5.75553 9.66074 3.40900 0.000299 0.009610 -0.003945
4.30930 8.64010 3.13230 -0.005431 0.009106 -0.002622
5.88006 8.17958 2.40693 0.016866 0.001970 -0.007902
5.36886 7.92594 7.47689 0.005221 -0.009175 0.006754
7.04964 7.47617 7.06816 -0.005415 -0.003243 0.003673
6.15696 6.55898 8.32675 0.001181 0.006144 -0.007155
7.81844 5.44921 3.47258 0.006532 0.016455 0.001196
7.16602 3.77709 3.46194 -0.002508 -0.009161 -0.018753
7.43189 4.61789 5.02374 0.009615 0.001565 0.011578
2.90088 7.57903 6.11628 -0.006074 0.000323 -0.016045
2.08880 5.98757 6.00814 -0.006499 0.006721 0.002495
1.74599 7.25700 4.78873 0.008038 -0.013461 0.017235
4.76545 3.95204 3.18604 0.000436 -0.013503 0.011831
-----------------------------------------------------------------------------------
total drift: 0.001112 0.000111 0.021867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0503415061 eV
energy without entropy= -115.9939732768 energy(sigma->0) = -116.03155210
d Force = 0.1190135E-03[ 0.106E-03, 0.132E-03] d Energy = 0.1208649E-03-0.185E-05
d Force =-0.2000382E+00[-0.200E+00,-0.200E+00] d Ewald =-0.2000381E+00-0.411E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000121 1 .order -0.000119 -0.000132 -0.000106
(g-gl).g = 0.432E-03 g.g = 0.561E-03 gl.gl = 0.108E-02
g(Force) = 0.561E-03 g(Stress)= 0.000E+00 ortho = 0.175E-04
gamma = 0.40117
trial = 0.23280
opt step = 0.93119 (harmonic = 1.16000) maximal distance =0.00298846
next E = -116.050550 (d E = -0.00033)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5656574E-04 (-0.5220567E-02)
number of electron 57.0000026 magnetization
augmentation part 3.0717173 magnetization
free energy = -0.116050399521E+03 energy without entropy= -0.115994031663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.7851780E-04 (-0.1122246E-03)
number of electron 57.0000026 magnetization
augmentation part 3.0722700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
0.9912
free energy = -0.116050478039E+03 energy without entropy= -0.115994110116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1265893E-04 (-0.4065743E-05)
number of electron 57.0000026 magnetization
augmentation part 3.0720770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
0.9292 2.1185
free energy = -0.116050465380E+03 energy without entropy= -0.115994097456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9156520E-07 (-0.4923709E-05)
number of electron 57.0000026 magnetization
augmentation part 3.0720770 magnetization
free energy = -0.116050465289E+03 energy without entropy= -0.115994097340E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6042 2 -79.7677 3 -79.7981 4 -80.2608 5 -79.7102
6 -58.8530 7 -58.9194 8 -58.9437 9 -58.9487 10 -41.0998
11 -41.1069 12 -41.1167 13 -41.1774 14 -41.1242 15 -41.1619
16 -41.2341 17 -41.1544 18 -41.2029 19 -41.2955 20 -41.1159
21 -41.1725 22 -39.1544
E-fermi : -2.8323 XC(G=0): -2.5423 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4559 2.00000
3 -24.2691 2.00000
4 -24.1996 2.00000
5 -16.7026 2.00000
6 -16.1158 2.00000
7 -15.9977 2.00000
8 -15.9006 2.00000
9 -12.6011 2.00000
10 -11.4015 2.00000
11 -11.2454 2.00000
12 -11.1955 2.00000
13 -10.3297 2.00000
14 -10.2644 2.00000
15 -10.1117 2.00000
16 -10.0860 2.00000
17 -10.0221 2.00000
18 -9.7868 2.00000
19 -9.7018 2.00000
20 -9.6281 2.00000
21 -7.6203 2.00000
22 -7.1653 2.00000
23 -6.8901 2.00000
24 -6.6215 2.00000
25 -6.3873 2.00000
26 -6.2036 2.00000
27 -6.0564 2.00000
28 -5.6967 2.00000
29 -2.8277 0.96089
30 -0.2315 -0.00000
31 0.6972 -0.00000
32 0.8615 -0.00000
33 1.0003 -0.00000
34 1.0364 -0.00000
35 1.1996 -0.00000
36 1.2323 -0.00000
37 1.8584 -0.00000
38 1.8999 -0.00000
39 2.0891 -0.00000
40 2.1628 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4563 2.00000
3 -24.2696 2.00000
4 -24.2000 2.00000
5 -16.7023 2.00000
6 -16.1158 2.00000
7 -15.9979 2.00000
8 -15.9021 2.00000
9 -12.6007 2.00000
10 -11.4014 2.00000
11 -11.2457 2.00000
12 -11.1956 2.00000
13 -10.3314 2.00000
14 -10.2657 2.00000
15 -10.1127 2.00000
16 -10.0861 2.00000
17 -10.0207 2.00000
18 -9.7870 2.00000
19 -9.7052 2.00000
20 -9.6283 2.00000
21 -7.6225 2.00000
22 -7.1641 2.00000
23 -6.8896 2.00000
24 -6.6221 2.00000
25 -6.3892 2.00000
26 -6.2040 2.00000
27 -6.0571 2.00000
28 -5.6998 2.00000
29 -2.8297 0.97810
30 0.0266 -0.00000
31 0.2068 -0.00000
32 0.7677 -0.00000
33 1.0824 -0.00000
34 1.3034 -0.00000
35 1.3752 -0.00000
36 1.4118 -0.00000
37 1.6141 -0.00000
38 1.6549 -0.00000
39 1.7847 -0.00000
40 2.1419 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4563 2.00000
3 -24.2696 2.00000
4 -24.2000 2.00000
5 -16.7026 2.00000
6 -16.1162 2.00000
7 -15.9979 2.00000
8 -15.9009 2.00000
9 -12.6015 2.00000
10 -11.4022 2.00000
11 -11.2458 2.00000
12 -11.1959 2.00000
13 -10.3284 2.00000
14 -10.2648 2.00000
15 -10.1146 2.00000
16 -10.0867 2.00000
17 -10.0222 2.00000
18 -9.7876 2.00000
19 -9.7024 2.00000
20 -9.6283 2.00000
21 -7.6192 2.00000
22 -7.1669 2.00000
23 -6.8904 2.00000
24 -6.6226 2.00000
25 -6.3884 2.00000
26 -6.2032 2.00000
27 -6.0574 2.00000
28 -5.6977 2.00000
29 -2.8352 1.02439
30 -0.0757 -0.00000
31 0.3205 -0.00000
32 0.8735 -0.00000
33 0.9344 -0.00000
34 1.1933 -0.00000
35 1.2307 -0.00000
36 1.4844 -0.00000
37 1.5769 -0.00000
38 1.6920 -0.00000
39 1.9029 -0.00000
40 2.2632 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4563 2.00000
3 -24.2696 2.00000
4 -24.2001 2.00000
5 -16.7026 2.00000
6 -16.1155 2.00000
7 -15.9987 2.00000
8 -15.9009 2.00000
9 -12.6008 2.00000
10 -11.4017 2.00000
11 -11.2462 2.00000
12 -11.1977 2.00000
13 -10.3304 2.00000
14 -10.2658 2.00000
15 -10.1085 2.00000
16 -10.0869 2.00000
17 -10.0225 2.00000
18 -9.7881 2.00000
19 -9.7023 2.00000
20 -9.6290 2.00000
21 -7.6209 2.00000
22 -7.1658 2.00000
23 -6.8914 2.00000
24 -6.6224 2.00000
25 -6.3883 2.00000
26 -6.2034 2.00000
27 -6.0581 2.00000
28 -5.6971 2.00000
29 -2.8284 0.96721
30 -0.0285 -0.00000
31 0.1656 -0.00000
32 0.8592 -0.00000
33 1.1479 -0.00000
34 1.2157 -0.00000
35 1.3062 -0.00000
36 1.4224 -0.00000
37 1.4974 -0.00000
38 1.6899 -0.00000
39 1.8772 -0.00000
40 2.2141 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4563 2.00000
3 -24.2696 2.00000
4 -24.2000 2.00000
5 -16.7021 2.00000
6 -16.1159 2.00000
7 -15.9979 2.00000
8 -15.9021 2.00000
9 -12.6007 2.00000
10 -11.4016 2.00000
11 -11.2457 2.00000
12 -11.1953 2.00000
13 -10.3294 2.00000
14 -10.2655 2.00000
15 -10.1150 2.00000
16 -10.0861 2.00000
17 -10.0204 2.00000
18 -9.7872 2.00000
19 -9.7053 2.00000
20 -9.6281 2.00000
21 -7.6206 2.00000
22 -7.1652 2.00000
23 -6.8887 2.00000
24 -6.6222 2.00000
25 -6.3897 2.00000
26 -6.2025 2.00000
27 -6.0572 2.00000
28 -5.6997 2.00000
29 -2.8365 1.03560
30 0.2068 -0.00000
31 0.2714 -0.00000
32 0.5737 -0.00000
33 0.7689 -0.00000
34 1.0938 -0.00000
35 1.2908 -0.00000
36 1.4774 -0.00000
37 1.6677 -0.00000
38 1.8515 -0.00000
39 1.9188 -0.00000
40 2.0370 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4562 2.00000
3 -24.2696 2.00000
4 -24.2000 2.00000
5 -16.7025 2.00000
6 -16.1157 2.00000
7 -15.9986 2.00000
8 -15.9008 2.00000
9 -12.6008 2.00000
10 -11.4021 2.00000
11 -11.2462 2.00000
12 -11.1973 2.00000
13 -10.3287 2.00000
14 -10.2657 2.00000
15 -10.1109 2.00000
16 -10.0870 2.00000
17 -10.0223 2.00000
18 -9.7886 2.00000
19 -9.7023 2.00000
20 -9.6284 2.00000
21 -7.6190 2.00000
22 -7.1667 2.00000
23 -6.8909 2.00000
24 -6.6225 2.00000
25 -6.3885 2.00000
26 -6.2016 2.00000
27 -6.0580 2.00000
28 -5.6970 2.00000
29 -2.8351 1.02376
30 0.1251 -0.00000
31 0.2581 -0.00000
32 0.5609 -0.00000
33 0.7697 -0.00000
34 1.0839 -0.00000
35 1.3895 -0.00000
36 1.5211 -0.00000
37 1.7381 -0.00000
38 1.7966 -0.00000
39 1.9179 -0.00000
40 2.1189 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4563 2.00000
3 -24.2695 2.00000
4 -24.2000 2.00000
5 -16.7021 2.00000
6 -16.1152 2.00000
7 -15.9987 2.00000
8 -15.9020 2.00000
9 -12.6000 2.00000
10 -11.4009 2.00000
11 -11.2461 2.00000
12 -11.1971 2.00000
13 -10.3314 2.00000
14 -10.2668 2.00000
15 -10.1089 2.00000
16 -10.0865 2.00000
17 -10.0208 2.00000
18 -9.7878 2.00000
19 -9.7051 2.00000
20 -9.6286 2.00000
21 -7.6226 2.00000
22 -7.1636 2.00000
23 -6.8897 2.00000
24 -6.6223 2.00000
25 -6.3894 2.00000
26 -6.2028 2.00000
27 -6.0577 2.00000
28 -5.6991 2.00000
29 -2.8298 0.97909
30 0.2479 -0.00000
31 0.2824 -0.00000
32 0.4605 -0.00000
33 0.6881 -0.00000
34 1.0563 -0.00000
35 1.4095 -0.00000
36 1.5781 -0.00000
37 1.8085 -0.00000
38 1.8523 -0.00000
39 1.9947 -0.00000
40 2.1870 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4560 2.00000
3 -24.2692 2.00000
4 -24.1996 2.00000
5 -16.7018 2.00000
6 -16.1153 2.00000
7 -15.9985 2.00000
8 -15.9018 2.00000
9 -12.5997 2.00000
10 -11.4010 2.00000
11 -11.2458 2.00000
12 -11.1965 2.00000
13 -10.3293 2.00000
14 -10.2662 2.00000
15 -10.1108 2.00000
16 -10.0862 2.00000
17 -10.0202 2.00000
18 -9.7877 2.00000
19 -9.7046 2.00000
20 -9.6279 2.00000
21 -7.6202 2.00000
22 -7.1640 2.00000
23 -6.8886 2.00000
24 -6.6215 2.00000
25 -6.3889 2.00000
26 -6.2005 2.00000
27 -6.0570 2.00000
28 -5.6981 2.00000
29 -2.8360 1.03096
30 0.3978 -0.00000
31 0.4260 -0.00000
32 0.4878 -0.00000
33 0.7008 -0.00000
34 0.8763 -0.00000
35 0.9370 -0.00000
36 1.2362 -0.00000
37 1.3646 -0.00000
38 2.0549 -0.00000
39 2.2477 -0.00000
40 2.3182 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.195 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.894 -6.856 -0.030 0.080 -0.106 0.006 -0.035 0.039
-6.856 3.829 0.062 -0.032 0.060 -0.014 0.016 -0.021
-0.030 0.062 5.862 0.048 0.213 -1.924 -0.029 -0.094
0.080 -0.032 0.048 5.852 0.345 -0.029 -1.920 -0.147
-0.106 0.060 0.213 0.345 5.934 -0.094 -0.147 -1.932
0.006 -0.014 -1.924 -0.029 -0.094 0.656 0.013 0.037
-0.035 0.016 -0.029 -1.920 -0.147 0.013 0.654 0.058
0.039 -0.021 -0.094 -0.147 -1.932 0.037 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.41240 381.72108 627.11680 -217.50355 95.79931 -13.39105
Hartree 1472.37549 1186.85879 1355.60257 -152.41885 60.00220 -23.75135
E(xc) -233.51809 -233.67694 -233.55712 -0.06753 0.22469 0.12149
Local -2869.06792 -2197.86347 -2602.47592 363.01811 -149.24581 40.62632
n-local -115.96856 -119.55435 -117.69508 -1.76276 0.86674 0.38330
augment 21.85443 22.77992 22.09064 0.52698 -0.51935 -0.25691
Kinetic 930.03922 943.51312 932.88094 8.17528 -7.04507 -3.70673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6254866 -3.9743088 -3.7896416 -0.0323294 0.0827167 0.0250753
in kB -5.8086725 -6.3675474 -6.0716778 -0.0517974 0.1325268 0.0401751
external PRESSURE = -6.0826326 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.740E+01 0.183E+02 0.409E+01 -.782E+01 -.161E+02 -.286E+01 0.441E+00 -.215E+01 -.122E+01 -.346E-02 -.702E-02 -.385E-03
-.136E+03 -.195E+03 -.321E+02 0.157E+03 0.207E+03 0.564E+02 -.211E+02 -.114E+02 -.242E+02 -.367E-02 -.120E-01 0.512E-02
-.178E+02 0.164E+03 -.189E+03 0.139E+02 -.196E+03 0.196E+03 0.391E+01 0.323E+02 -.712E+01 -.324E-02 -.252E-02 -.279E-02
0.287E+02 0.161E+03 0.172E+03 -.502E+02 -.170E+03 -.192E+03 0.214E+02 0.909E+01 0.206E+02 -.105E-01 0.393E-02 -.277E-02
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-----------------------------------------------------------------------------------------------
-.725E+01 -.316E+02 -.112E+02 0.114E-12 -.853E-13 0.533E-13 0.728E+01 0.316E+02 0.112E+02 -.314E-01 -.206E-01 -.909E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15542 6.41664 4.85378 0.012577 0.010784 0.007625
5.74242 7.90653 4.48001 -0.009017 0.001078 -0.007865
5.58765 6.13100 6.40510 -0.001452 -0.009802 -0.006870
5.77910 5.22361 3.88019 -0.019002 0.016971 0.009557
3.55324 6.29221 4.57045 -0.038517 0.002300 0.004244
5.39997 8.62862 3.29112 0.008543 -0.006072 -0.010013
6.06524 7.07872 7.36306 0.012765 0.018584 -0.014711
7.13180 4.75000 3.97323 0.054820 -0.015364 0.009701
2.52849 6.80819 5.42035 -0.016054 -0.015396 -0.034741
5.75610 9.66145 3.40867 -0.001951 -0.006089 -0.000298
4.30939 8.64124 3.13056 0.017781 0.003755 0.001470
5.88230 8.17950 2.40664 0.000182 0.013585 0.014027
5.36881 7.92536 7.47810 0.011401 -0.017418 0.002684
7.05004 7.47593 7.06850 -0.019987 -0.007722 0.008432
6.15705 6.55798 8.32636 0.001677 -0.001444 -0.001491
7.81824 5.45140 3.47327 -0.017474 -0.007250 0.015937
7.16588 3.77777 3.46091 -0.002026 0.019578 -0.002032
7.43080 4.61867 5.02485 -0.002711 0.003775 -0.029729
2.90139 7.57899 6.11521 0.000035 0.016316 -0.001902
2.08914 5.98775 6.00888 -0.005558 0.006666 0.005045
1.74558 7.25584 4.78882 0.014293 -0.013091 0.019477
4.76565 3.95024 3.18780 -0.000326 -0.013744 0.011452
-----------------------------------------------------------------------------------
total drift: 0.000683 -0.000479 0.025594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0504652885 eV
energy without entropy= -115.9940973398 energy(sigma->0) = -116.03167597
d Force = 0.1070428E-03[-0.103E-03, 0.317E-03] d Energy = 0.1237825E-03-0.167E-04
d Force =-0.5997654E+00[-0.600E+00,-0.600E+00] d Ewald =-0.5997654E+00 0.284E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2434035E-07 (-0.3072927E-03)
number of electron 57.0000026 magnetization
augmentation part 3.0720286 magnetization
free energy = -0.116050465404E+03 energy without entropy= -0.115994097369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3998389E-05 (-0.5497102E-05)
number of electron 57.0000026 magnetization
augmentation part 3.0720286 magnetization
free energy = -0.116050469403E+03 energy without entropy= -0.115994101384E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6043 2 -79.7656 3 -79.7974 4 -80.2626 5 -79.7110
6 -58.8522 7 -58.9190 8 -58.9426 9 -58.9486 10 -41.1003
11 -41.1089 12 -41.1184 13 -41.1790 14 -41.1259 15 -41.1611
16 -41.2371 17 -41.1578 18 -41.2068 19 -41.2936 20 -41.1157
21 -41.1734 22 -39.1542
E-fermi : -2.8323 XC(G=0): -2.5428 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4547 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2235 2.00000
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3 -24.2690 2.00000
4 -24.1995 2.00000
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23 -6.8909 2.00000
24 -6.6230 2.00000
25 -6.3894 2.00000
26 -6.2029 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.1996 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.195 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.887 -6.851 -0.031 0.076 -0.104 0.006 -0.033 0.038
-6.851 3.827 0.063 -0.029 0.059 -0.014 0.015 -0.020
-0.031 0.063 5.862 0.049 0.211 -1.924 -0.029 -0.093
0.076 -0.029 0.049 5.848 0.342 -0.029 -1.918 -0.146
-0.104 0.059 0.211 0.342 5.930 -0.093 -0.146 -1.930
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-0.033 0.015 -0.029 -1.918 -0.146 0.013 0.654 0.058
0.038 -0.020 -0.093 -0.146 -1.930 0.037 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.30239 381.79004 627.01073 -217.52207 95.68355 -13.41213
Hartree 1472.36594 1186.84249 1355.50779 -152.44787 59.95129 -23.72791
E(xc) -233.51863 -233.67763 -233.55745 -0.06741 0.22445 0.12168
Local -2868.95879 -2197.90086 -2602.26714 363.07205 -149.08906 40.61642
n-local -115.98019 -119.55562 -117.70434 -1.76440 0.86521 0.38163
augment 21.85457 22.77896 22.09058 0.52691 -0.51918 -0.25657
Kinetic 930.05579 943.51662 932.89883 8.17610 -7.03878 -3.70320
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6314006 -3.9584620 -3.7734536 -0.0267111 0.0774663 0.0199150
in kB -5.8181478 -6.3421580 -6.0457418 -0.0427958 0.1241147 0.0319074
external PRESSURE = -6.0686825 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.738E+01 0.183E+02 0.408E+01 -.780E+01 -.161E+02 -.285E+01 0.427E+00 -.216E+01 -.122E+01 -.853E-04 -.143E-02 0.467E-03
-.136E+03 -.195E+03 -.322E+02 0.157E+03 0.207E+03 0.564E+02 -.211E+02 -.115E+02 -.242E+02 -.342E-02 -.109E-01 0.597E-02
-.177E+02 0.164E+03 -.189E+03 0.138E+02 -.196E+03 0.196E+03 0.393E+01 0.323E+02 -.714E+01 0.570E-02 0.854E-02 -.127E-01
0.287E+02 0.161E+03 0.172E+03 -.501E+02 -.170E+03 -.192E+03 0.214E+02 0.910E+01 0.206E+02 -.550E-02 0.412E-02 -.554E-02
0.190E+03 0.964E+02 0.133E+03 -.197E+03 -.114E+03 -.162E+03 0.655E+01 0.180E+02 0.295E+02 0.921E-02 -.135E-01 0.477E-02
0.104E+02 -.155E+03 0.160E+03 -.119E+02 0.158E+03 -.166E+03 0.157E+01 -.384E+01 0.559E+01 0.366E-02 0.438E-03 -.137E-02
-.759E+02 -.910E+02 -.185E+03 0.784E+02 0.955E+02 0.190E+03 -.250E+01 -.449E+01 -.484E+01 -.222E-03 -.469E-02 0.261E-03
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0.191E+03 -.470E+02 -.861E+02 -.197E+03 0.490E+02 0.899E+02 0.532E+01 -.205E+01 -.388E+01 0.192E-02 -.107E-02 0.224E-02
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0.293E+02 -.619E+02 -.383E+02 -.327E+02 0.662E+02 0.389E+02 0.349E+01 -.434E+01 -.617E+00 -.353E-03 -.336E-03 0.404E-03
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0.645E+02 -.314E+02 0.274E+02 -.686E+02 0.337E+02 -.306E+02 0.402E+01 -.229E+01 0.323E+01 0.193E-04 -.397E-03 0.186E-03
0.249E+02 0.432E+02 0.287E+02 -.249E+02 -.432E+02 -.287E+02 0.699E-01 -.147E-01 0.189E-01 -.116E-04 0.438E-03 0.837E-04
-----------------------------------------------------------------------------------------------
-.725E+01 -.316E+02 -.112E+02 -.711E-14 -.426E-13 0.711E-14 0.724E+01 0.316E+02 0.112E+02 0.177E-02 -.940E-02 -.796E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15566 6.41677 4.85375 0.005796 0.006352 0.010855
5.74259 7.90664 4.48001 -0.010789 -0.004128 -0.004528
5.58751 6.13084 6.40530 0.002131 -0.002602 -0.012551
5.77925 5.22357 3.88036 -0.015230 0.016042 0.005843
3.55321 6.29249 4.57039 -0.027283 -0.005010 0.004969
5.39983 8.62857 3.29118 0.009972 -0.004093 -0.006340
6.06525 7.07894 7.36306 0.009832 0.010365 -0.013920
7.13223 4.74969 3.97325 0.034099 -0.006984 0.007592
2.52843 6.80821 5.42026 -0.012829 -0.010921 -0.027850
5.75596 9.66128 3.40875 -0.001290 -0.002402 -0.001153
4.30937 8.64096 3.13099 0.013201 0.005571 0.000394
5.88175 8.17952 2.40671 0.004612 0.011224 0.009223
5.36882 7.92550 7.47780 0.010141 -0.015509 0.004035
7.04994 7.47599 7.06841 -0.016353 -0.006626 0.007563
6.15703 6.55822 8.32646 0.001792 0.000099 -0.002265
7.81829 5.45086 3.47310 -0.011831 -0.000799 0.012828
7.16592 3.77760 3.46116 -0.002302 0.013304 -0.006013
7.43107 4.61848 5.02458 -0.000018 0.003697 -0.019463
2.90126 7.57900 6.11547 -0.000985 0.012820 -0.005076
2.08905 5.98771 6.00870 -0.005630 0.006724 0.004822
1.74568 7.25612 4.78880 0.012940 -0.013369 0.019127
4.76560 3.95068 3.18737 0.000026 -0.013754 0.011905
-----------------------------------------------------------------------------------
total drift: -0.002601 -0.003438 0.019976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0504694028 eV
energy without entropy= -115.9941013836 energy(sigma->0) = -116.03168006
d Force = 0.8674722E-05[-0.795E-05, 0.253E-04] d Energy = 0.4114294E-05 0.456E-05
d Force = 0.1471030E+00[ 0.147E+00, 0.147E+00] d Ewald = 0.1471030E+00 0.105E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9472280E-04 (-0.1279303E-02)
number of electron 57.0000026 magnetization
augmentation part 3.0721311 magnetization
free energy = -0.116050560127E+03 energy without entropy= -0.115994192306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2618883E-04 (-0.3011708E-04)
number of electron 57.0000026 magnetization
augmentation part 3.0722443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
0.9322
free energy = -0.116050586316E+03 energy without entropy= -0.115994218498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.2011392E-05 (-0.6311771E-06)
number of electron 57.0000026 magnetization
augmentation part 3.0722443 magnetization
free energy = -0.116050584305E+03 energy without entropy= -0.115994216468E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6043 2 -79.7647 3 -79.8011 4 -80.2627 5 -79.7119
6 -58.8509 7 -58.9195 8 -58.9406 9 -58.9482 10 -41.0994
11 -41.1052 12 -41.1192 13 -41.1794 14 -41.1294 15 -41.1605
16 -41.2369 17 -41.1541 18 -41.2067 19 -41.2902 20 -41.1153
21 -41.1789 22 -39.1544
E-fermi : -2.8329 XC(G=0): -2.5443 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2243 2.00000
2 -24.4541 2.00000
3 -24.2720 2.00000
4 -24.1997 2.00000
5 -16.7035 2.00000
6 -16.1175 2.00000
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40 2.1627 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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4 -24.2001 2.00000
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25 -6.3907 2.00000
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35 1.3741 -0.00000
36 1.4117 -0.00000
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39 1.7829 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2247 2.00000
2 -24.4545 2.00000
3 -24.2724 2.00000
4 -24.2001 2.00000
5 -16.7035 2.00000
6 -16.1179 2.00000
7 -15.9988 2.00000
8 -15.9014 2.00000
9 -12.6017 2.00000
10 -11.4026 2.00000
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13 -10.3275 2.00000
14 -10.2651 2.00000
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19 -9.7037 2.00000
20 -9.6282 2.00000
21 -7.6209 2.00000
22 -7.1663 2.00000
23 -6.8908 2.00000
24 -6.6243 2.00000
25 -6.3898 2.00000
26 -6.2025 2.00000
27 -6.0585 2.00000
28 -5.6979 2.00000
29 -2.8358 1.02444
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31 0.3185 -0.00000
32 0.8730 -0.00000
33 0.9338 -0.00000
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35 1.2306 -0.00000
36 1.4833 -0.00000
37 1.5758 -0.00000
38 1.6912 -0.00000
39 1.9015 -0.00000
40 2.2627 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4545 2.00000
3 -24.2725 2.00000
4 -24.2002 2.00000
5 -16.7035 2.00000
6 -16.1172 2.00000
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9 -12.6010 2.00000
10 -11.4021 2.00000
11 -11.2462 2.00000
12 -11.1983 2.00000
13 -10.3295 2.00000
14 -10.2662 2.00000
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20 -9.6289 2.00000
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24 -6.6241 2.00000
25 -6.3898 2.00000
26 -6.2027 2.00000
27 -6.0592 2.00000
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29 -2.8290 0.96718
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -24.4545 2.00000
3 -24.2725 2.00000
4 -24.2000 2.00000
5 -16.7030 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2247 2.00000
2 -24.4545 2.00000
3 -24.2725 2.00000
4 -24.2001 2.00000
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6 -16.1174 2.00000
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9 -12.6011 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2721 2.00000
4 -24.1997 2.00000
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25 -6.3904 2.00000
26 -6.1998 2.00000
27 -6.0582 2.00000
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36 1.2343 -0.00000
37 1.3619 -0.00000
38 2.0541 -0.00000
39 2.2471 -0.00000
40 2.3190 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.002
27.366 38.195 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.008 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.901 -6.859 -0.032 0.084 -0.100 0.007 -0.036 0.037
-6.859 3.831 0.063 -0.034 0.056 -0.014 0.017 -0.019
-0.032 0.063 5.865 0.048 0.212 -1.925 -0.029 -0.094
0.084 -0.034 0.048 5.859 0.345 -0.029 -1.922 -0.147
-0.100 0.056 0.212 0.345 5.931 -0.094 -0.147 -1.931
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-0.036 0.017 -0.029 -1.922 -0.147 0.013 0.655 0.058
0.037 -0.019 -0.094 -0.147 -1.931 0.037 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.51647 381.70188 627.21197 -217.44791 95.79250 -13.47753
Hartree 1472.62948 1186.85623 1355.58204 -152.37679 60.03023 -23.78124
E(xc) -233.52255 -233.68173 -233.56232 -0.06741 0.22493 0.12095
Local -2869.42862 -2197.83701 -2602.52326 362.91898 -149.28124 40.72944
n-local -115.98708 -119.55957 -117.69344 -1.76202 0.86606 0.38642
augment 21.85596 22.78176 22.09179 0.52701 -0.51927 -0.25656
Kinetic 930.07819 943.55097 932.91379 8.17105 -7.04769 -3.70110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6106130 -3.9399303 -3.7318948 -0.0370824 0.0655336 0.0203804
in kB -5.7848424 -6.3124670 -5.9791572 -0.0594125 0.1049965 0.0326530
external PRESSURE = -6.0254889 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.752E+01 0.182E+02 0.409E+01 -.792E+01 -.161E+02 -.287E+01 0.402E+00 -.215E+01 -.123E+01 0.177E-03 0.275E-02 0.152E-02
-.136E+03 -.195E+03 -.321E+02 0.157E+03 0.207E+03 0.563E+02 -.211E+02 -.114E+02 -.242E+02 0.918E-02 0.115E-01 0.337E-03
-.178E+02 0.164E+03 -.189E+03 0.139E+02 -.196E+03 0.197E+03 0.390E+01 0.323E+02 -.714E+01 -.368E-02 -.534E-02 0.217E-01
0.286E+02 0.161E+03 0.172E+03 -.500E+02 -.170E+03 -.193E+03 0.214E+02 0.911E+01 0.206E+02 0.162E-01 -.116E-01 0.198E-02
0.190E+03 0.965E+02 0.133E+03 -.197E+03 -.114E+03 -.162E+03 0.653E+01 0.180E+02 0.295E+02 0.112E-01 0.121E-01 -.576E-02
0.103E+02 -.155E+03 0.160E+03 -.119E+02 0.158E+03 -.166E+03 0.157E+01 -.384E+01 0.559E+01 -.329E-02 -.890E-03 0.335E-02
-.759E+02 -.910E+02 -.185E+03 0.784E+02 0.955E+02 0.190E+03 -.250E+01 -.450E+01 -.484E+01 -.168E-02 0.750E-03 0.189E-02
-.184E+03 0.115E+03 0.381E+02 0.191E+03 -.118E+03 -.377E+02 -.694E+01 0.292E+01 -.339E+00 0.365E-02 -.514E-02 -.822E-03
0.191E+03 -.471E+02 -.861E+02 -.197E+03 0.491E+02 0.900E+02 0.532E+01 -.205E+01 -.387E+01 0.113E-02 0.280E-02 0.478E-02
-.201E+02 -.747E+02 0.115E+02 0.219E+02 0.800E+02 -.109E+02 -.183E+01 -.537E+01 -.591E+00 -.591E-03 -.562E-03 0.465E-03
0.631E+02 -.302E+02 0.354E+02 -.687E+02 0.303E+02 -.363E+02 0.555E+01 -.982E-01 0.857E+00 0.327E-03 -.375E-03 0.790E-03
-.285E+02 0.114E+00 0.722E+02 0.309E+02 -.234E+01 -.767E+02 -.243E+01 0.224E+01 0.450E+01 -.911E-03 -.761E-04 0.110E-03
0.293E+02 -.619E+02 -.383E+02 -.328E+02 0.662E+02 0.390E+02 0.349E+01 -.434E+01 -.622E+00 -.334E-04 0.241E-03 -.150E-04
-.701E+02 -.345E+02 -.142E+02 0.752E+02 0.366E+02 0.127E+02 -.502E+01 -.206E+01 0.149E+01 0.172E-03 0.445E-03 0.463E-04
-.143E+02 0.212E+02 -.726E+02 0.148E+02 -.239E+02 0.776E+02 -.475E+00 0.269E+01 -.500E+01 -.280E-03 0.390E-03 0.152E-03
-.644E+02 -.211E+02 0.381E+02 0.679E+02 0.247E+02 -.407E+02 -.354E+01 -.355E+01 0.256E+01 0.488E-03 -.135E-02 -.200E-03
-.242E+02 0.685E+02 0.350E+02 0.244E+02 -.735E+02 -.376E+02 -.171E+00 0.505E+01 0.266E+01 0.658E-03 0.300E-03 0.754E-03
-.469E+02 0.322E+02 -.519E+02 0.484E+02 -.329E+02 0.573E+02 -.155E+01 0.714E+00 -.541E+01 0.616E-03 -.748E-03 -.488E-03
0.165E+02 -.534E+02 -.526E+02 -.148E+02 0.574E+02 0.561E+02 -.179E+01 -.390E+01 -.354E+01 0.210E-03 0.208E-03 0.870E-03
0.489E+02 0.442E+02 -.442E+02 -.512E+02 -.484E+02 0.472E+02 0.225E+01 0.421E+01 -.301E+01 -.136E-03 -.328E-03 0.719E-03
0.646E+02 -.314E+02 0.274E+02 -.686E+02 0.337E+02 -.307E+02 0.403E+01 -.229E+01 0.323E+01 -.850E-03 0.126E-02 -.662E-03
0.248E+02 0.432E+02 0.287E+02 -.249E+02 -.432E+02 -.287E+02 0.698E-01 -.148E-01 0.189E-01 0.206E-04 -.427E-03 -.524E-03
-----------------------------------------------------------------------------------------------
-.721E+01 -.316E+02 -.112E+02 -.568E-13 0.000E+00 0.107E-12 0.717E+01 0.316E+02 0.112E+02 0.325E-01 0.587E-02 0.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15538 6.41667 4.85397 -0.001995 0.009255 -0.006055
5.74214 7.90639 4.47994 -0.008734 0.002539 -0.005397
5.58776 6.13106 6.40477 0.003673 -0.006342 0.002242
5.77876 5.22390 3.88019 -0.005628 0.010365 0.006627
3.55282 6.29195 4.57057 -0.018044 -0.005492 0.000318
5.40022 8.62859 3.29098 0.004806 0.000048 -0.006112
6.06539 7.07876 7.36283 0.004137 0.002564 -0.001784
7.13209 4.75008 3.97334 0.027122 -0.007034 0.001372
2.52832 6.80799 5.41995 -0.001354 -0.010779 -0.003427
5.75617 9.66152 3.40861 -0.000197 -0.006452 0.000752
4.30962 8.64150 3.13031 0.017592 0.002879 -0.000141
5.88271 8.17968 2.40674 0.003254 0.010197 0.008511
5.36897 7.92503 7.47834 0.006942 -0.011669 0.001410
7.04983 7.47579 7.06867 -0.007560 -0.002928 0.003166
6.15709 6.55783 8.32627 0.001913 0.000065 -0.006773
7.81802 5.45171 3.47358 -0.012330 -0.001490 0.012254
7.16582 3.77809 3.46066 -0.001677 0.017062 -0.002511
7.43064 4.61884 5.02470 -0.000042 0.001918 -0.017689
2.90145 7.57919 6.11497 -0.005050 0.007768 -0.009353
2.08909 5.98789 6.00907 -0.006029 0.006509 0.004803
1.74573 7.25545 4.78915 -0.000517 -0.005375 0.005910
4.76568 3.94975 3.18825 -0.000283 -0.013608 0.011878
-----------------------------------------------------------------------------------
total drift: -0.001108 0.000002 0.021015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0505843047 eV
energy without entropy= -115.9942164681 energy(sigma->0) = -116.03179503
d Force = 0.1175319E-03[ 0.894E-04, 0.146E-03] d Energy = 0.1149019E-03 0.263E-05
d Force =-0.3271578E+00[-0.327E+00,-0.327E+00] d Ewald =-0.3271577E+00-0.570E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000115 1 .order -0.000118 -0.000146 -0.000089
(g-gl).g = 0.456E-03 g.g = 0.393E-03 gl.gl = 0.561E-03
g(Force) = 0.393E-03 g(Stress)= 0.000E+00 ortho = 0.464E-04
gamma = 0.81161
trial = 0.33821
opt step = 0.87493 (harmonic = 0.87493) maximal distance =0.00247359
next E = -116.050658 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1338894E-04 (-0.3167125E-02)
number of electron 57.0000027 magnetization
augmentation part 3.0723619 magnetization
free energy = -0.116050599705E+03 energy without entropy= -0.115994232158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.5478541E-04 (-0.6781228E-04)
number of electron 57.0000027 magnetization
augmentation part 3.0725156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
1.0206
free energy = -0.116050654490E+03 energy without entropy= -0.115994286954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.5102192E-05 (-0.1586322E-05)
number of electron 57.0000027 magnetization
augmentation part 3.0725156 magnetization
free energy = -0.116050649388E+03 energy without entropy= -0.115994281827E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6022 2 -79.7638 3 -79.8055 4 -80.2608 5 -79.7111
6 -58.8520 7 -58.9204 8 -58.9410 9 -58.9455 10 -41.0975
11 -41.1019 12 -41.1196 13 -41.1820 14 -41.1355 15 -41.1588
16 -41.2370 17 -41.1514 18 -41.2081 19 -41.2846 20 -41.1134
21 -41.1870 22 -39.1541
E-fermi : -2.8333 XC(G=0): -2.5461 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4524 2.00000
3 -24.2763 2.00000
4 -24.2004 2.00000
5 -16.7043 2.00000
6 -16.1198 2.00000
7 -15.9996 2.00000
8 -15.9001 2.00000
9 -12.6017 2.00000
10 -11.4030 2.00000
11 -11.2454 2.00000
12 -11.1974 2.00000
13 -10.3275 2.00000
14 -10.2645 2.00000
15 -10.1119 2.00000
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20 -9.6281 2.00000
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27 -6.0595 2.00000
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29 -2.8287 0.96082
30 -0.2335 -0.00000
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32 0.8610 -0.00000
33 1.0007 -0.00000
34 1.0358 -0.00000
35 1.1980 -0.00000
36 1.2306 -0.00000
37 1.8573 -0.00000
38 1.8957 -0.00000
39 2.0844 -0.00000
40 2.1631 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4528 2.00000
3 -24.2768 2.00000
4 -24.2008 2.00000
5 -16.7040 2.00000
6 -16.1198 2.00000
7 -15.9998 2.00000
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9 -12.6013 2.00000
10 -11.4029 2.00000
11 -11.2456 2.00000
12 -11.1974 2.00000
13 -10.3293 2.00000
14 -10.2658 2.00000
15 -10.1128 2.00000
16 -10.0877 2.00000
17 -10.0255 2.00000
18 -9.7866 2.00000
19 -9.7077 2.00000
20 -9.6284 2.00000
21 -7.6241 2.00000
22 -7.1622 2.00000
23 -6.8896 2.00000
24 -6.6256 2.00000
25 -6.3912 2.00000
26 -6.2024 2.00000
27 -6.0602 2.00000
28 -5.6995 2.00000
29 -2.8307 0.97798
30 0.0239 -0.00000
31 0.2063 -0.00000
32 0.7677 -0.00000
33 1.0820 -0.00000
34 1.3031 -0.00000
35 1.3731 -0.00000
36 1.4117 -0.00000
37 1.6110 -0.00000
38 1.6516 -0.00000
39 1.7823 -0.00000
40 2.1407 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4528 2.00000
3 -24.2767 2.00000
4 -24.2008 2.00000
5 -16.7043 2.00000
6 -16.1202 2.00000
7 -15.9998 2.00000
8 -15.9004 2.00000
9 -12.6021 2.00000
10 -11.4038 2.00000
11 -11.2458 2.00000
12 -11.1978 2.00000
13 -10.3263 2.00000
14 -10.2649 2.00000
15 -10.1148 2.00000
16 -10.0882 2.00000
17 -10.0269 2.00000
18 -9.7872 2.00000
19 -9.7050 2.00000
20 -9.6283 2.00000
21 -7.6209 2.00000
22 -7.1649 2.00000
23 -6.8905 2.00000
24 -6.6261 2.00000
25 -6.3903 2.00000
26 -6.2015 2.00000
27 -6.0605 2.00000
28 -5.6974 2.00000
29 -2.8362 1.02455
30 -0.0764 -0.00000
31 0.3168 -0.00000
32 0.8734 -0.00000
33 0.9335 -0.00000
34 1.1933 -0.00000
35 1.2301 -0.00000
36 1.4825 -0.00000
37 1.5755 -0.00000
38 1.6904 -0.00000
39 1.8998 -0.00000
40 2.2626 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4528 2.00000
3 -24.2768 2.00000
4 -24.2009 2.00000
5 -16.7043 2.00000
6 -16.1195 2.00000
7 -16.0006 2.00000
8 -15.9004 2.00000
9 -12.6014 2.00000
10 -11.4032 2.00000
11 -11.2462 2.00000
12 -11.1996 2.00000
13 -10.3282 2.00000
14 -10.2659 2.00000
15 -10.1089 2.00000
16 -10.0883 2.00000
17 -10.0273 2.00000
18 -9.7878 2.00000
19 -9.7048 2.00000
20 -9.6290 2.00000
21 -7.6225 2.00000
22 -7.1638 2.00000
23 -6.8915 2.00000
24 -6.6259 2.00000
25 -6.3903 2.00000
26 -6.2018 2.00000
27 -6.0612 2.00000
28 -5.6968 2.00000
29 -2.8294 0.96709
30 -0.0303 -0.00000
31 0.1640 -0.00000
32 0.8593 -0.00000
33 1.1481 -0.00000
34 1.2145 -0.00000
35 1.3054 -0.00000
36 1.4219 -0.00000
37 1.4949 -0.00000
38 1.6838 -0.00000
39 1.8757 -0.00000
40 2.2134 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4528 2.00000
3 -24.2768 2.00000
4 -24.2007 2.00000
5 -16.7038 2.00000
6 -16.1200 2.00000
7 -15.9998 2.00000
8 -15.9016 2.00000
9 -12.6013 2.00000
10 -11.4032 2.00000
11 -11.2457 2.00000
12 -11.1972 2.00000
13 -10.3273 2.00000
14 -10.2656 2.00000
15 -10.1152 2.00000
16 -10.0876 2.00000
17 -10.0251 2.00000
18 -9.7868 2.00000
19 -9.7079 2.00000
20 -9.6281 2.00000
21 -7.6222 2.00000
22 -7.1632 2.00000
23 -6.8888 2.00000
24 -6.6257 2.00000
25 -6.3917 2.00000
26 -6.2008 2.00000
27 -6.0603 2.00000
28 -5.6994 2.00000
29 -2.8375 1.03572
30 0.2058 -0.00000
31 0.2711 -0.00000
32 0.5696 -0.00000
33 0.7676 -0.00000
34 1.0925 -0.00000
35 1.2913 -0.00000
36 1.4768 -0.00000
37 1.6661 -0.00000
38 1.8508 -0.00000
39 1.9145 -0.00000
40 2.0349 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4527 2.00000
3 -24.2768 2.00000
4 -24.2008 2.00000
5 -16.7042 2.00000
6 -16.1198 2.00000
7 -16.0006 2.00000
8 -15.9003 2.00000
9 -12.6014 2.00000
10 -11.4037 2.00000
11 -11.2462 2.00000
12 -11.1992 2.00000
13 -10.3265 2.00000
14 -10.2658 2.00000
15 -10.1113 2.00000
16 -10.0884 2.00000
17 -10.0270 2.00000
18 -9.7882 2.00000
19 -9.7048 2.00000
20 -9.6284 2.00000
21 -7.6206 2.00000
22 -7.1647 2.00000
23 -6.8909 2.00000
24 -6.6261 2.00000
25 -6.3905 2.00000
26 -6.1999 2.00000
27 -6.0611 2.00000
28 -5.6967 2.00000
29 -2.8361 1.02388
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31 0.2575 -0.00000
32 0.5570 -0.00000
33 0.7659 -0.00000
34 1.0842 -0.00000
35 1.3905 -0.00000
36 1.5216 -0.00000
37 1.7374 -0.00000
38 1.7949 -0.00000
39 1.9148 -0.00000
40 2.1161 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4528 2.00000
3 -24.2767 2.00000
4 -24.2008 2.00000
5 -16.7038 2.00000
6 -16.1193 2.00000
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10 -11.4024 2.00000
11 -11.2461 2.00000
12 -11.1990 2.00000
13 -10.3293 2.00000
14 -10.2669 2.00000
15 -10.1092 2.00000
16 -10.0879 2.00000
17 -10.0255 2.00000
18 -9.7874 2.00000
19 -9.7076 2.00000
20 -9.6287 2.00000
21 -7.6242 2.00000
22 -7.1616 2.00000
23 -6.8898 2.00000
24 -6.6258 2.00000
25 -6.3914 2.00000
26 -6.2012 2.00000
27 -6.0608 2.00000
28 -5.6988 2.00000
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32 0.4593 -0.00000
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35 1.4084 -0.00000
36 1.5772 -0.00000
37 1.8048 -0.00000
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39 1.9928 -0.00000
40 2.1846 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2254 2.00000
2 -24.4525 2.00000
3 -24.2764 2.00000
4 -24.2004 2.00000
5 -16.7035 2.00000
6 -16.1193 2.00000
7 -16.0004 2.00000
8 -15.9013 2.00000
9 -12.6003 2.00000
10 -11.4026 2.00000
11 -11.2458 2.00000
12 -11.1984 2.00000
13 -10.3271 2.00000
14 -10.2663 2.00000
15 -10.1111 2.00000
16 -10.0876 2.00000
17 -10.0249 2.00000
18 -9.7874 2.00000
19 -9.7073 2.00000
20 -9.6279 2.00000
21 -7.6218 2.00000
22 -7.1620 2.00000
23 -6.8887 2.00000
24 -6.6251 2.00000
25 -6.3909 2.00000
26 -6.1988 2.00000
27 -6.0601 2.00000
28 -5.6978 2.00000
29 -2.8370 1.03103
30 0.3964 -0.00000
31 0.4262 -0.00000
32 0.4878 -0.00000
33 0.6989 -0.00000
34 0.8735 -0.00000
35 0.9354 -0.00000
36 1.2319 -0.00000
37 1.3594 -0.00000
38 2.0547 -0.00000
39 2.2467 -0.00000
40 2.3207 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.002
27.366 38.195 -0.008 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.008 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.915 -6.868 -0.034 0.092 -0.091 0.007 -0.039 0.033
-6.868 3.837 0.064 -0.039 0.051 -0.014 0.019 -0.017
-0.034 0.064 5.868 0.047 0.213 -1.926 -0.029 -0.094
0.092 -0.039 0.047 5.873 0.348 -0.029 -1.928 -0.148
-0.091 0.051 0.213 0.348 5.932 -0.094 -0.148 -1.931
0.007 -0.014 -1.926 -0.029 -0.094 0.656 0.013 0.037
-0.039 0.019 -0.029 -1.928 -0.148 0.013 0.657 0.058
0.033 -0.017 -0.094 -0.148 -1.931 0.037 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.85652 381.56163 627.53074 -217.33009 95.96521 -13.58115
Hartree 1473.02091 1186.87851 1355.67655 -152.26634 60.14109 -23.86055
E(xc) -233.52852 -233.68778 -233.56961 -0.06738 0.22548 0.11991
Local -2870.15494 -2197.74651 -2602.91050 362.67788 -149.56665 40.90414
n-local -115.99825 -119.56640 -117.67757 -1.75949 0.86690 0.39550
augment 21.85654 22.78420 22.09178 0.52700 -0.51905 -0.25667
Kinetic 930.10796 943.59878 932.93301 8.16303 -7.05812 -3.70087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5922465 -3.9300309 -3.6780594 -0.0553978 0.0548415 0.0203040
in kB -5.7554159 -6.2966065 -5.8929034 -0.0887571 0.0878658 0.0325306
external PRESSURE = -5.9816419 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.773E+01 0.182E+02 0.411E+01 -.811E+01 -.161E+02 -.289E+01 0.363E+00 -.214E+01 -.126E+01 0.611E-03 0.350E-02 0.307E-02
-.136E+03 -.195E+03 -.320E+02 0.157E+03 0.207E+03 0.562E+02 -.211E+02 -.114E+02 -.242E+02 0.149E-01 0.151E-01 0.277E-02
-.180E+02 0.164E+03 -.190E+03 0.141E+02 -.196E+03 0.197E+03 0.387E+01 0.323E+02 -.713E+01 -.522E-02 -.957E-02 0.328E-01
0.285E+02 0.161E+03 0.172E+03 -.499E+02 -.170E+03 -.193E+03 0.214E+02 0.911E+01 0.207E+02 0.225E-01 -.157E-01 0.437E-02
0.190E+03 0.966E+02 0.133E+03 -.197E+03 -.115E+03 -.162E+03 0.649E+01 0.180E+02 0.295E+02 0.142E-01 0.191E-01 -.788E-02
0.102E+02 -.155E+03 0.160E+03 -.118E+02 0.158E+03 -.166E+03 0.156E+01 -.383E+01 0.560E+01 -.507E-02 -.114E-02 0.451E-02
-.759E+02 -.909E+02 -.185E+03 0.784E+02 0.954E+02 0.190E+03 -.251E+01 -.451E+01 -.483E+01 -.208E-02 0.141E-02 0.209E-02
-.184E+03 0.115E+03 0.381E+02 0.191E+03 -.118E+03 -.377E+02 -.694E+01 0.292E+01 -.345E+00 0.674E-02 -.833E-02 -.785E-03
0.191E+03 -.471E+02 -.862E+02 -.197E+03 0.492E+02 0.901E+02 0.533E+01 -.206E+01 -.385E+01 0.173E-02 0.368E-02 0.600E-02
-.201E+02 -.746E+02 0.115E+02 0.219E+02 0.800E+02 -.109E+02 -.182E+01 -.537E+01 -.590E+00 -.733E-03 -.398E-03 0.711E-03
0.631E+02 -.302E+02 0.354E+02 -.686E+02 0.303E+02 -.363E+02 0.554E+01 -.103E+00 0.859E+00 0.990E-04 -.617E-03 0.125E-02
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0.293E+02 -.619E+02 -.384E+02 -.328E+02 0.662E+02 0.390E+02 0.350E+01 -.434E+01 -.630E+00 0.206E-03 0.310E-03 -.158E-03
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0.647E+02 -.314E+02 0.274E+02 -.687E+02 0.337E+02 -.307E+02 0.405E+01 -.230E+01 0.324E+01 -.107E-02 0.181E-02 -.901E-03
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-----------------------------------------------------------------------------------------------
-.712E+01 -.317E+02 -.113E+02 -.213E-13 0.426E-13 0.203E-12 0.707E+01 0.317E+02 0.113E+02 0.487E-01 0.613E-02 0.492E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15494 6.41651 4.85433 -0.016730 0.014642 -0.034059
5.74144 7.90598 4.47982 -0.007858 0.015335 -0.009577
5.58816 6.13141 6.40393 0.007445 -0.012446 0.026199
5.77799 5.22443 3.87992 0.010094 -0.001071 0.004609
3.55221 6.29109 4.57087 -0.002645 -0.008978 -0.008220
5.40084 8.62863 3.29067 -0.003111 0.005874 -0.004464
6.06561 7.07847 7.36245 -0.004909 -0.009272 0.017617
7.13187 4.75069 3.97349 0.015232 -0.007293 -0.008842
2.52813 6.80765 5.41945 0.017585 -0.011181 0.036016
5.75649 9.66190 3.40837 0.000903 -0.014523 0.003862
4.31002 8.64236 3.12923 0.027748 -0.001103 -0.000486
5.88423 8.17992 2.40680 0.000506 0.009449 0.009266
5.36919 7.92427 7.47920 0.002053 -0.005568 -0.002359
7.04966 7.47547 7.06908 0.006872 0.003462 -0.003469
6.15719 6.55722 8.32596 0.002314 -0.000173 -0.013167
7.81760 5.45306 3.47434 -0.013570 -0.003476 0.012581
7.16568 3.77885 3.45987 -0.000342 0.025618 0.004237
7.42996 4.61942 5.02489 -0.000203 -0.000748 -0.016439
2.90174 7.57950 6.11417 -0.010951 0.000718 -0.015532
2.08915 5.98818 6.00966 -0.007015 0.005842 0.005722
1.74581 7.25438 4.78970 -0.023100 0.008027 -0.015743
4.76580 3.94827 3.18966 -0.000317 -0.013136 0.012250
-----------------------------------------------------------------------------------
total drift: -0.001439 0.001115 0.019677
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0506493882 eV
energy without entropy= -115.9942818270 energy(sigma->0) = -116.03186020
d Force = 0.7177696E-04[ 0.172E-05, 0.142E-03] d Energy = 0.6508355E-04 0.669E-05
d Force =-0.5185721E+00[-0.518E+00,-0.519E+00] d Ewald =-0.5185721E+00-0.320E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8098482E-04 (-0.8911411E-03)
number of electron 57.0000028 magnetization
augmentation part 3.0726259 magnetization
free energy = -0.116050735475E+03 energy without entropy= -0.115994367957E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1307505E-04 (-0.1726930E-04)
number of electron 57.0000028 magnetization
augmentation part 3.0726041 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
1.1187
free energy = -0.116050748550E+03 energy without entropy= -0.115994381064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.5856900E-06 (-0.5904650E-06)
number of electron 57.0000028 magnetization
augmentation part 3.0726041 magnetization
free energy = -0.116050747965E+03 energy without entropy= -0.115994380478E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6008 2 -79.7644 3 -79.8048 4 -80.2587 5 -79.7117
6 -58.8519 7 -58.9194 8 -58.9411 9 -58.9441 10 -41.0976
11 -41.1040 12 -41.1203 13 -41.1839 14 -41.1360 15 -41.1609
16 -41.2399 17 -41.1550 18 -41.2102 19 -41.2857 20 -41.1141
21 -41.1834 22 -39.1537
E-fermi : -2.8334 XC(G=0): -2.5471 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2781 2.00000
4 -24.2017 2.00000
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24 -6.6254 2.00000
25 -6.3901 2.00000
26 -6.2018 2.00000
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28 -5.6973 2.00000
29 -2.8363 1.02459
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2251 2.00000
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band No. band energies occupation
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band No. band energies occupation
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26 -6.1991 2.00000
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40 2.3217 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.002
27.365 38.195 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.919 -6.870 -0.034 0.089 -0.090 0.007 -0.038 0.033
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-0.034 0.064 5.871 0.048 0.214 -1.927 -0.029 -0.094
0.089 -0.037 0.048 5.872 0.348 -0.029 -1.927 -0.148
-0.090 0.051 0.214 0.348 5.934 -0.094 -0.148 -1.932
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-0.038 0.018 -0.029 -1.927 -0.148 0.013 0.657 0.058
0.033 -0.017 -0.094 -0.148 -1.932 0.037 0.058 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.91207 381.60907 627.59181 -217.16888 96.04781 -13.76314
Hartree 1473.09561 1186.87439 1355.73872 -152.19383 60.16433 -23.93614
E(xc) -233.53450 -233.69290 -233.57460 -0.06730 0.22550 0.11953
Local -2870.29725 -2197.77441 -2603.02415 362.45815 -149.66338 41.14162
n-local -116.00641 -119.57683 -117.69698 -1.75768 0.86704 0.39415
augment 21.85654 22.78361 22.09178 0.52617 -0.51890 -0.25604
Kinetic 930.14382 943.62459 932.96733 8.14975 -7.06225 -3.68880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5825918 -3.9049423 -3.6585613 -0.0536146 0.0601602 0.0111932
in kB -5.7399474 -6.2564100 -5.8616640 -0.0859000 0.0963873 0.0179335
external PRESSURE = -5.9526738 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.781E+01 0.182E+02 0.406E+01 -.819E+01 -.160E+02 -.285E+01 0.365E+00 -.213E+01 -.124E+01 0.244E-03 0.260E-02 0.132E-02
-.136E+03 -.195E+03 -.320E+02 0.157E+03 0.207E+03 0.563E+02 -.211E+02 -.114E+02 -.242E+02 0.823E-02 0.179E-02 0.449E-02
-.180E+02 0.164E+03 -.189E+03 0.142E+02 -.196E+03 0.197E+03 0.385E+01 0.323E+02 -.710E+01 -.616E-02 0.658E-03 0.181E-02
0.285E+02 0.161E+03 0.172E+03 -.499E+02 -.170E+03 -.193E+03 0.214E+02 0.911E+01 0.207E+02 0.758E-02 -.440E-02 0.102E-03
0.190E+03 0.968E+02 0.133E+03 -.197E+03 -.115E+03 -.162E+03 0.650E+01 0.181E+02 0.295E+02 0.594E-02 0.114E-01 -.179E-02
0.101E+02 -.155E+03 0.160E+03 -.117E+02 0.158E+03 -.166E+03 0.155E+01 -.383E+01 0.560E+01 -.201E-02 -.205E-02 0.257E-02
-.759E+02 -.909E+02 -.185E+03 0.784E+02 0.954E+02 0.190E+03 -.251E+01 -.451E+01 -.483E+01 -.299E-03 0.219E-02 -.652E-03
-.184E+03 0.115E+03 0.381E+02 0.191E+03 -.118E+03 -.377E+02 -.695E+01 0.292E+01 -.344E+00 0.229E-02 -.268E-02 -.167E-03
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-.201E+02 -.746E+02 0.115E+02 0.219E+02 0.800E+02 -.109E+02 -.182E+01 -.537E+01 -.590E+00 -.163E-03 0.134E-03 0.392E-03
0.631E+02 -.302E+02 0.355E+02 -.686E+02 0.303E+02 -.363E+02 0.555E+01 -.105E+00 0.861E+00 -.636E-03 -.595E-03 0.680E-03
-.286E+02 0.965E-01 0.722E+02 0.310E+02 -.233E+01 -.767E+02 -.244E+01 0.224E+01 0.450E+01 -.492E-03 -.509E-03 -.325E-03
0.293E+02 -.619E+02 -.384E+02 -.328E+02 0.662E+02 0.391E+02 0.350E+01 -.434E+01 -.633E+00 0.406E-04 0.395E-03 -.281E-03
-.702E+02 -.345E+02 -.142E+02 0.752E+02 0.366E+02 0.127E+02 -.503E+01 -.207E+01 0.149E+01 -.666E-04 0.383E-03 -.140E-03
-.143E+02 0.213E+02 -.726E+02 0.148E+02 -.240E+02 0.776E+02 -.474E+00 0.269E+01 -.500E+01 -.646E-04 0.315E-03 0.482E-03
-.644E+02 -.212E+02 0.381E+02 0.679E+02 0.247E+02 -.406E+02 -.354E+01 -.356E+01 0.256E+01 0.744E-03 -.530E-03 -.518E-03
-.242E+02 0.685E+02 0.350E+02 0.244E+02 -.735E+02 -.377E+02 -.169E+00 0.505E+01 0.266E+01 0.514E-03 -.552E-03 0.211E-03
-.469E+02 0.322E+02 -.520E+02 0.484E+02 -.330E+02 0.574E+02 -.155E+01 0.714E+00 -.541E+01 0.659E-03 -.533E-03 0.100E-03
0.165E+02 -.535E+02 -.525E+02 -.147E+02 0.574E+02 0.561E+02 -.179E+01 -.390E+01 -.353E+01 0.631E-04 0.219E-03 0.355E-03
0.489E+02 0.441E+02 -.443E+02 -.512E+02 -.483E+02 0.473E+02 0.225E+01 0.420E+01 -.302E+01 -.164E-03 -.102E-03 -.668E-04
0.647E+02 -.314E+02 0.274E+02 -.687E+02 0.337E+02 -.307E+02 0.405E+01 -.229E+01 0.324E+01 0.188E-03 0.550E-03 -.140E-03
0.248E+02 0.432E+02 0.286E+02 -.249E+02 -.432E+02 -.286E+02 0.698E-01 -.152E-01 0.189E-01 -.163E-04 -.124E-03 -.592E-03
-----------------------------------------------------------------------------------------------
-.706E+01 -.317E+02 -.113E+02 -.959E-13 -.711E-14 -.142E-13 0.704E+01 0.317E+02 0.113E+02 0.159E-01 0.109E-01 0.736E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15451 6.41659 4.85415 -0.012082 0.011453 -0.028863
5.74098 7.90593 4.47965 -0.007513 0.020016 -0.009351
5.58846 6.13147 6.40375 0.002308 -0.015407 0.020713
5.77768 5.22470 3.87983 0.018983 -0.009078 0.001376
3.55184 6.29052 4.57094 0.000946 -0.010563 -0.009735
5.40114 8.62871 3.29045 -0.002052 0.007517 -0.001918
6.06567 7.07821 7.36243 -0.003503 -0.007577 0.015848
7.13192 4.75095 3.97347 0.000581 -0.001042 -0.008196
2.52822 6.80734 5.41958 0.008466 -0.003433 0.030002
5.75668 9.66195 3.40829 0.002353 -0.013462 0.005201
4.31054 8.64282 3.12864 0.024247 -0.002342 -0.002441
5.88506 8.18015 2.40694 0.000276 0.007997 0.006727
5.36934 7.92379 7.47964 -0.001615 -0.001093 -0.003011
7.04964 7.47533 7.06926 0.009887 0.005363 -0.004274
6.15728 6.55688 8.32566 0.003245 -0.003942 -0.007061
7.81721 5.45376 3.47490 -0.008705 -0.000731 0.008916
7.16559 3.77955 3.45948 0.001424 0.021337 0.002770
7.42958 4.61972 5.02482 0.001600 -0.003247 -0.012763
2.90178 7.57967 6.11356 -0.008656 0.002746 -0.011621
2.08911 5.98840 6.01004 -0.007890 0.000512 0.010362
1.74560 7.25388 4.78983 -0.022201 0.007655 -0.015112
4.76587 3.94732 3.19056 -0.000099 -0.012679 0.012431
-----------------------------------------------------------------------------------
total drift: -0.001158 -0.000807 0.021330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0507479646 eV
energy without entropy= -115.9943804782 energy(sigma->0) = -116.03195880
d Force = 0.9937247E-04[ 0.861E-04, 0.113E-03] d Energy = 0.9857638E-04 0.796E-06
d Force =-0.1640678E+00[-0.164E+00,-0.164E+00] d Ewald =-0.1640679E+00 0.251E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000099 1 .order -0.000099 -0.000113 -0.000086
(g-gl).g = 0.509E-03 g.g = 0.492E-03 gl.gl = 0.393E-03
g(Force) = 0.492E-03 g(Stress)= 0.000E+00 ortho = 0.321E-05
gamma = 1.29473
trial = 0.22684
opt step = 0.90735 (harmonic = 0.96166) maximal distance =0.00361518
next E = -116.050888 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1624203E-04 (-0.8213390E-02)
number of electron 57.0000030 magnetization
augmentation part 3.0731460 magnetization
free energy = -0.116050764792E+03 energy without entropy= -0.115994397493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1340124E-03 (-0.1693479E-03)
number of electron 57.0000030 magnetization
augmentation part 3.0731114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
1.0213
free energy = -0.116050898805E+03 energy without entropy= -0.115994531565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8508580E-05 (-0.4447405E-05)
number of electron 57.0000030 magnetization
augmentation part 3.0731114 magnetization
free energy = -0.116050890296E+03 energy without entropy= -0.115994523036E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6003 2 -79.7660 3 -79.8020 4 -80.2546 5 -79.7164
6 -58.8523 7 -58.9159 8 -58.9395 9 -58.9434 10 -41.0998
11 -41.1072 12 -41.1251 13 -41.1856 14 -41.1361 15 -41.1651
16 -41.2481 17 -41.1609 18 -41.2150 19 -41.2890 20 -41.1202
21 -41.1771 22 -39.1538
E-fermi : -2.8353 XC(G=0): -2.5479 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4456 2.00000
3 -24.2825 2.00000
4 -24.2045 2.00000
5 -16.7072 2.00000
6 -16.1235 2.00000
7 -16.0028 2.00000
8 -15.9032 2.00000
9 -12.6031 2.00000
10 -11.4044 2.00000
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12 -11.1989 2.00000
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36 1.2304 -0.00000
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38 1.8959 -0.00000
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40 2.1631 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4460 2.00000
3 -24.2830 2.00000
4 -24.2049 2.00000
5 -16.7069 2.00000
6 -16.1235 2.00000
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24 -6.6212 2.00000
25 -6.3910 2.00000
26 -6.2045 2.00000
27 -6.0616 2.00000
28 -5.6996 2.00000
29 -2.8327 0.97786
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32 0.7684 -0.00000
33 1.0820 -0.00000
34 1.3040 -0.00000
35 1.3725 -0.00000
36 1.4132 -0.00000
37 1.6094 -0.00000
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39 1.7818 -0.00000
40 2.1404 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4460 2.00000
3 -24.2829 2.00000
4 -24.2050 2.00000
5 -16.7073 2.00000
6 -16.1239 2.00000
7 -16.0031 2.00000
8 -15.9035 2.00000
9 -12.6036 2.00000
10 -11.4053 2.00000
11 -11.2468 2.00000
12 -11.1993 2.00000
13 -10.3264 2.00000
14 -10.2665 2.00000
15 -10.1171 2.00000
16 -10.0898 2.00000
17 -10.0270 2.00000
18 -9.7939 2.00000
19 -9.7054 2.00000
20 -9.6310 2.00000
21 -7.6248 2.00000
22 -7.1646 2.00000
23 -6.8905 2.00000
24 -6.6218 2.00000
25 -6.3901 2.00000
26 -6.2037 2.00000
27 -6.0618 2.00000
28 -5.6976 2.00000
29 -2.8382 1.02470
30 -0.0768 -0.00000
31 0.3159 -0.00000
32 0.8739 -0.00000
33 0.9334 -0.00000
34 1.1946 -0.00000
35 1.2297 -0.00000
36 1.4820 -0.00000
37 1.5755 -0.00000
38 1.6898 -0.00000
39 1.8990 -0.00000
40 2.2645 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4460 2.00000
3 -24.2830 2.00000
4 -24.2050 2.00000
5 -16.7073 2.00000
6 -16.1232 2.00000
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8 -15.9035 2.00000
9 -12.6028 2.00000
10 -11.4047 2.00000
11 -11.2472 2.00000
12 -11.2011 2.00000
13 -10.3283 2.00000
14 -10.2675 2.00000
15 -10.1111 2.00000
16 -10.0899 2.00000
17 -10.0273 2.00000
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19 -9.7052 2.00000
20 -9.6318 2.00000
21 -7.6264 2.00000
22 -7.1636 2.00000
23 -6.8915 2.00000
24 -6.6215 2.00000
25 -6.3900 2.00000
26 -6.2039 2.00000
27 -6.0625 2.00000
28 -5.6969 2.00000
29 -2.8314 0.96700
30 -0.0303 -0.00000
31 0.1626 -0.00000
32 0.8594 -0.00000
33 1.1496 -0.00000
34 1.2158 -0.00000
35 1.3056 -0.00000
36 1.4217 -0.00000
37 1.4940 -0.00000
38 1.6824 -0.00000
39 1.8741 -0.00000
40 2.2138 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4459 2.00000
3 -24.2830 2.00000
4 -24.2049 2.00000
5 -16.7068 2.00000
6 -16.1236 2.00000
7 -16.0031 2.00000
8 -15.9047 2.00000
9 -12.6028 2.00000
10 -11.4047 2.00000
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12 -11.1987 2.00000
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14 -10.2672 2.00000
15 -10.1174 2.00000
16 -10.0892 2.00000
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19 -9.7083 2.00000
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24 -6.6213 2.00000
25 -6.3915 2.00000
26 -6.2030 2.00000
27 -6.0617 2.00000
28 -5.6996 2.00000
29 -2.8395 1.03580
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33 0.7680 -0.00000
34 1.0923 -0.00000
35 1.2925 -0.00000
36 1.4766 -0.00000
37 1.6650 -0.00000
38 1.8505 -0.00000
39 1.9136 -0.00000
40 2.0331 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4459 2.00000
3 -24.2830 2.00000
4 -24.2050 2.00000
5 -16.7071 2.00000
6 -16.1234 2.00000
7 -16.0038 2.00000
8 -15.9034 2.00000
9 -12.6029 2.00000
10 -11.4051 2.00000
11 -11.2472 2.00000
12 -11.2007 2.00000
13 -10.3266 2.00000
14 -10.2674 2.00000
15 -10.1135 2.00000
16 -10.0900 2.00000
17 -10.0270 2.00000
18 -9.7948 2.00000
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21 -7.6246 2.00000
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23 -6.8909 2.00000
24 -6.6217 2.00000
25 -6.3902 2.00000
26 -6.2021 2.00000
27 -6.0624 2.00000
28 -5.6968 2.00000
29 -2.8381 1.02400
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4459 2.00000
3 -24.2829 2.00000
4 -24.2050 2.00000
5 -16.7067 2.00000
6 -16.1230 2.00000
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20 -9.6314 2.00000
21 -7.6281 2.00000
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24 -6.6214 2.00000
25 -6.3912 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4457 2.00000
3 -24.2826 2.00000
4 -24.2045 2.00000
5 -16.7064 2.00000
6 -16.1230 2.00000
7 -16.0036 2.00000
8 -15.9044 2.00000
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11 -11.2468 2.00000
12 -11.1999 2.00000
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20 -9.6306 2.00000
21 -7.6258 2.00000
22 -7.1618 2.00000
23 -6.8887 2.00000
24 -6.6207 2.00000
25 -6.3906 2.00000
26 -6.2010 2.00000
27 -6.0615 2.00000
28 -5.6980 2.00000
29 -2.8390 1.03106
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36 1.2285 -0.00000
37 1.3565 -0.00000
38 2.0557 -0.00000
39 2.2479 -0.00000
40 2.3244 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.002
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.002 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.923 -6.873 -0.035 0.078 -0.088 0.008 -0.034 0.032
-6.873 3.839 0.064 -0.031 0.049 -0.014 0.016 -0.017
-0.035 0.064 5.876 0.050 0.217 -1.929 -0.030 -0.095
0.078 -0.031 0.050 5.865 0.346 -0.030 -1.925 -0.148
-0.088 0.049 0.217 0.346 5.941 -0.096 -0.147 -1.935
0.008 -0.014 -1.929 -0.030 -0.096 0.658 0.013 0.038
-0.034 0.016 -0.030 -1.925 -0.147 0.013 0.656 0.058
0.032 -0.017 -0.095 -0.148 -1.935 0.038 0.058 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.07801 381.75104 627.77377 -216.68494 96.29480 -14.31036
Hartree 1473.37482 1186.86702 1355.94964 -151.97256 60.25106 -24.17523
E(xc) -233.55188 -233.70851 -233.58988 -0.06701 0.22603 0.11821
Local -2870.77056 -2197.85219 -2603.38980 361.79753 -149.97568 41.86709
n-local -116.02185 -119.59896 -117.74528 -1.75277 0.86725 0.38842
augment 21.85729 22.78268 22.09228 0.52416 -0.51885 -0.25377
Kinetic 930.26444 943.71444 933.07786 8.11419 -7.07948 -3.64455
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5222024 -3.7969617 -3.5838672 -0.0414006 0.0651376 -0.0102008
in kB -5.6431929 -6.0834059 -5.7419908 -0.0663311 0.1043620 -0.0163435
external PRESSURE = -5.8228632 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.805E+01 0.180E+02 0.392E+01 -.840E+01 -.159E+02 -.274E+01 0.354E+00 -.212E+01 -.118E+01 -.799E-03 0.861E-02 0.228E-02
-.135E+03 -.195E+03 -.321E+02 0.156E+03 0.207E+03 0.563E+02 -.210E+02 -.114E+02 -.243E+02 0.264E-01 0.116E-01 0.114E-01
-.182E+02 0.164E+03 -.189E+03 0.144E+02 -.196E+03 0.196E+03 0.379E+01 0.323E+02 -.703E+01 -.236E-01 0.150E-02 0.907E-02
0.283E+02 0.161E+03 0.172E+03 -.496E+02 -.170E+03 -.193E+03 0.213E+02 0.914E+01 0.207E+02 0.280E-01 -.198E-01 -.134E-02
0.190E+03 0.971E+02 0.133E+03 -.197E+03 -.115E+03 -.162E+03 0.651E+01 0.181E+02 0.295E+02 0.201E-01 0.401E-01 -.861E-02
0.996E+01 -.155E+03 0.160E+03 -.115E+02 0.158E+03 -.166E+03 0.154E+01 -.382E+01 0.561E+01 -.878E-02 -.592E-02 0.877E-02
-.759E+02 -.910E+02 -.185E+03 0.784E+02 0.954E+02 0.190E+03 -.250E+01 -.450E+01 -.483E+01 -.297E-02 0.717E-02 -.328E-02
-.184E+03 0.115E+03 0.381E+02 0.191E+03 -.118E+03 -.378E+02 -.696E+01 0.294E+01 -.341E+00 0.686E-02 -.112E-01 -.204E-02
0.191E+03 -.472E+02 -.864E+02 -.197E+03 0.493E+02 0.902E+02 0.531E+01 -.205E+01 -.387E+01 -.210E-02 0.827E-02 -.700E-03
-.201E+02 -.747E+02 0.115E+02 0.219E+02 0.800E+02 -.109E+02 -.182E+01 -.537E+01 -.592E+00 -.979E-03 0.351E-03 0.142E-02
0.631E+02 -.302E+02 0.355E+02 -.686E+02 0.303E+02 -.364E+02 0.555E+01 -.112E+00 0.867E+00 -.184E-02 -.181E-02 0.239E-02
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0.293E+02 -.619E+02 -.385E+02 -.328E+02 0.662E+02 0.391E+02 0.350E+01 -.434E+01 -.641E+00 -.388E-03 0.153E-02 -.117E-02
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0.490E+02 0.441E+02 -.444E+02 -.512E+02 -.483E+02 0.475E+02 0.226E+01 0.420E+01 -.303E+01 -.641E-03 -.440E-03 -.164E-03
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0.248E+02 0.433E+02 0.285E+02 -.248E+02 -.433E+02 -.285E+02 0.697E-01 -.156E-01 0.189E-01 -.458E-04 -.597E-03 -.158E-02
-----------------------------------------------------------------------------------------------
-.697E+01 -.319E+02 -.114E+02 0.139E-12 0.711E-13 -.107E-13 0.692E+01 0.319E+02 0.115E+02 0.431E-01 0.372E-01 0.160E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15324 6.41681 4.85362 0.003038 0.003802 -0.010387
5.73957 7.90577 4.47913 -0.004168 0.028917 -0.003620
5.58937 6.13164 6.40322 -0.013814 -0.022870 -0.002860
5.77674 5.22553 3.87954 0.040683 -0.026788 -0.004790
3.55074 6.28882 4.57115 0.010095 -0.012750 -0.012536
5.40205 8.62897 3.28980 0.003006 0.012663 0.003726
6.06587 7.07742 7.36238 0.001941 -0.004327 0.009244
7.13206 4.75173 3.97343 -0.043905 0.023698 -0.004280
2.52849 6.80641 5.41995 -0.019779 0.019107 0.008518
5.75724 9.66210 3.40803 0.007886 -0.009244 0.009327
4.31211 8.64419 3.12686 0.010080 -0.006683 -0.008950
5.88757 8.18086 2.40734 0.000543 0.002591 -0.001900
5.36978 7.92236 7.48098 -0.012423 0.011658 -0.005100
7.04958 7.47492 7.06982 0.017739 0.009537 -0.006627
6.15752 6.55585 8.32473 0.006391 -0.016114 0.011141
7.81607 5.45586 3.47656 0.006321 0.008956 -0.002990
7.16534 3.78165 3.45831 0.006457 0.004040 -0.003413
7.42846 4.62065 5.02459 0.006599 -0.010776 0.000608
2.90190 7.58019 6.11174 -0.002163 0.007504 -0.000339
2.08898 5.98907 6.01120 -0.009484 -0.014511 0.022828
1.74498 7.25239 4.79022 -0.015249 0.003496 -0.010479
4.76606 3.94446 3.19327 0.000205 -0.011904 0.012880
-----------------------------------------------------------------------------------
total drift: -0.003543 0.007662 0.021673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0508902962 eV
energy without entropy= -115.9945230360 energy(sigma->0) = -116.03210121
d Force = 0.1422208E-03[ 0.262E-04, 0.258E-03] d Energy = 0.1423316E-03-0.111E-06
d Force =-0.4898623E+00[-0.488E+00,-0.492E+00] d Ewald =-0.4898630E+00 0.673E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1313291E-03 (-0.2227726E-02)
number of electron 57.0000033 magnetization
augmentation part 3.0731703 magnetization
free energy = -0.116051030134E+03 energy without entropy= -0.115994662786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3084912E-04 (-0.4427538E-04)
number of electron 57.0000033 magnetization
augmentation part 3.0731994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
1.1492
free energy = -0.116051060983E+03 energy without entropy= -0.115994693686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2406558E-05 (-0.2133729E-05)
number of electron 57.0000033 magnetization
augmentation part 3.0731994 magnetization
free energy = -0.116051058576E+03 energy without entropy= -0.115994691323E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6006 2 -79.7671 3 -79.8001 4 -80.2537 5 -79.7173
6 -58.8512 7 -58.9146 8 -58.9369 9 -58.9442 10 -41.1021
11 -41.1111 12 -41.1243 13 -41.1845 14 -41.1324 15 -41.1649
16 -41.2457 17 -41.1599 18 -41.2114 19 -41.2935 20 -41.1185
21 -41.1763 22 -39.1536
E-fermi : -2.8363 XC(G=0): -2.5474 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2251 2.00000
2 -24.4490 2.00000
3 -24.2806 2.00000
4 -24.2060 2.00000
5 -16.7065 2.00000
6 -16.1226 2.00000
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9 -12.6039 2.00000
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12 -11.1993 2.00000
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17 -10.0257 2.00000
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21 -7.6207 2.00000
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24 -6.6209 2.00000
25 -6.3873 2.00000
26 -6.2043 2.00000
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28 -5.6977 2.00000
29 -2.8392 1.02473
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31 0.3174 -0.00000
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37 1.5757 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.2061 2.00000
5 -16.7066 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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4 -24.2059 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2250 2.00000
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4 -24.2060 2.00000
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6 -16.1221 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2806 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2803 2.00000
4 -24.2056 2.00000
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24 -6.6198 2.00000
25 -6.3879 2.00000
26 -6.2016 2.00000
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37 1.3565 -0.00000
38 2.0574 -0.00000
39 2.2482 -0.00000
40 2.3238 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.916 -6.869 -0.034 0.076 -0.090 0.008 -0.033 0.033
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-0.034 0.064 5.875 0.049 0.218 -1.929 -0.029 -0.096
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0.033 -0.017 -0.096 -0.148 -1.935 0.038 0.058 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.15398 381.87102 627.48022 -216.59014 96.21071 -14.44971
Hartree 1473.26880 1186.95009 1355.80615 -151.91162 60.22585 -24.30300
E(xc) -233.55477 -233.71047 -233.59257 -0.06719 0.22579 0.11796
Local -2870.72226 -2198.03891 -2602.97676 361.64690 -149.86734 42.13335
n-local -116.02472 -119.60776 -117.76399 -1.74737 0.86464 0.38482
augment 21.85748 22.78165 22.09346 0.52299 -0.51831 -0.25315
Kinetic 930.26785 943.69920 933.09751 8.09151 -7.07837 -3.63358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5061067 -3.8076498 -3.6084518 -0.0549091 0.0629710 -0.0032930
in kB -5.6174047 -6.1005302 -5.7813797 -0.0879741 0.1008907 -0.0052760
external PRESSURE = -5.8331049 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.808E+01 0.179E+02 0.394E+01 -.845E+01 -.158E+02 -.276E+01 0.381E+00 -.211E+01 -.118E+01 0.295E-03 0.521E-02 -.808E-03
-.135E+03 -.195E+03 -.322E+02 0.156E+03 0.207E+03 0.565E+02 -.210E+02 -.114E+02 -.243E+02 0.965E-02 -.950E-02 0.715E-02
-.182E+02 0.164E+03 -.189E+03 0.145E+02 -.196E+03 0.196E+03 0.377E+01 0.323E+02 -.701E+01 -.534E-02 0.126E-01 0.305E-02
0.285E+02 0.161E+03 0.172E+03 -.499E+02 -.170E+03 -.193E+03 0.213E+02 0.913E+01 0.207E+02 -.103E-01 0.921E-02 0.177E-02
0.190E+03 0.972E+02 0.133E+03 -.197E+03 -.115E+03 -.162E+03 0.655E+01 0.182E+02 0.295E+02 0.423E-02 0.214E-01 0.200E-02
0.988E+01 -.155E+03 0.160E+03 -.114E+02 0.158E+03 -.166E+03 0.154E+01 -.383E+01 0.561E+01 -.387E-02 -.581E-02 0.428E-02
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0.293E+02 -.618E+02 -.385E+02 -.328E+02 0.662E+02 0.391E+02 0.350E+01 -.434E+01 -.644E+00 0.158E-03 0.211E-03 -.691E-03
-.702E+02 -.346E+02 -.142E+02 0.752E+02 0.366E+02 0.127E+02 -.503E+01 -.207E+01 0.148E+01 -.928E-03 0.579E-03 -.238E-03
-.143E+02 0.213E+02 -.727E+02 0.148E+02 -.241E+02 0.777E+02 -.476E+00 0.270E+01 -.500E+01 -.439E-03 0.105E-02 0.252E-03
-.645E+02 -.213E+02 0.380E+02 0.680E+02 0.249E+02 -.406E+02 -.354E+01 -.358E+01 0.255E+01 0.590E-03 -.583E-03 -.706E-03
-.243E+02 0.684E+02 0.352E+02 0.244E+02 -.735E+02 -.378E+02 -.169E+00 0.505E+01 0.268E+01 0.342E-03 -.639E-03 0.326E-03
-.469E+02 0.323E+02 -.520E+02 0.484E+02 -.330E+02 0.574E+02 -.155E+01 0.715E+00 -.542E+01 0.586E-03 -.490E-03 -.253E-03
0.165E+02 -.537E+02 -.524E+02 -.147E+02 0.576E+02 0.559E+02 -.179E+01 -.393E+01 -.352E+01 0.502E-04 0.662E-04 0.328E-03
0.489E+02 0.441E+02 -.444E+02 -.512E+02 -.483E+02 0.475E+02 0.226E+01 0.420E+01 -.303E+01 0.247E-03 0.589E-03 -.607E-03
0.647E+02 -.313E+02 0.274E+02 -.687E+02 0.336E+02 -.307E+02 0.404E+01 -.228E+01 0.323E+01 0.733E-03 0.723E-03 0.127E-03
0.248E+02 0.433E+02 0.285E+02 -.248E+02 -.433E+02 -.285E+02 0.697E-01 -.157E-01 0.187E-01 -.191E-03 0.548E-03 -.766E-03
-----------------------------------------------------------------------------------------------
-.703E+01 -.319E+02 -.114E+02 -.107E-13 0.639E-13 -.114E-12 0.703E+01 0.319E+02 0.114E+02 -.569E-02 0.364E-01 0.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15269 6.41698 4.85319 0.016854 -0.002266 -0.001964
5.73884 7.90617 4.47884 -0.004633 0.018313 0.005872
5.58956 6.13135 6.40293 -0.015322 -0.016177 -0.009284
5.77697 5.22548 3.87932 0.011999 -0.010465 -0.002723
3.55039 6.28781 4.57104 -0.000496 -0.006827 -0.006208
5.40253 8.62929 3.28955 0.003796 0.006481 -0.001672
6.06600 7.07699 7.36252 0.006426 0.000147 -0.000833
7.13140 4.75248 3.97334 -0.019444 0.015121 -0.000095
2.52829 6.80629 5.42026 -0.025780 0.008507 -0.007356
5.75763 9.66202 3.40807 0.011636 0.002490 0.010305
4.31301 8.64472 3.12588 0.000531 -0.006432 -0.011875
5.88876 8.18123 2.40749 0.000282 0.001918 -0.003824
5.36979 7.92188 7.48152 -0.011723 0.009796 -0.005795
7.04984 7.47489 7.06997 0.011252 0.006542 -0.004878
6.15774 6.55511 8.32448 0.007074 -0.019359 0.016857
7.81563 5.45699 3.47729 0.007826 0.009163 -0.004812
7.16532 3.78270 3.45770 0.008823 0.003061 -0.003402
7.42804 4.62090 5.02449 0.005598 -0.011809 -0.001431
2.90192 7.58056 6.11088 0.001490 0.012787 0.006137
2.08876 5.98914 6.01211 -0.005932 -0.010364 0.020976
1.74444 7.25175 4.79024 -0.010583 0.001021 -0.007034
4.76616 3.94293 3.19476 0.000326 -0.011647 0.013038
-----------------------------------------------------------------------------------
total drift: -0.000501 0.008113 0.022404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0510585765 eV
energy without entropy= -115.9946913235 energy(sigma->0) = -116.03226949
d Force = 0.1680798E-03[ 0.131E-03, 0.205E-03] d Energy = 0.1682803E-03-0.200E-06
d Force = 0.9759624E-01[ 0.979E-01, 0.973E-01] d Ewald = 0.9759621E-01 0.276E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000168 1 .order -0.000168 -0.000205 -0.000131
(g-gl).g = 0.462E-03 g.g = 0.566E-03 gl.gl = 0.492E-03
g(Force) = 0.566E-03 g(Stress)= 0.000E+00 ortho = 0.385E-04
gamma = 0.93856
trial = 0.33994
opt step = 0.95090 (harmonic = 0.95090) maximal distance =0.00414678
next E = -116.051177 (d E = -0.00029)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7741364E-05 (-0.7301855E-02)
number of electron 57.0000037 magnetization
augmentation part 3.0732990 magnetization
free energy = -0.116051068724E+03 energy without entropy= -0.115994701325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1122600E-03 (-0.1478294E-03)
number of electron 57.0000037 magnetization
augmentation part 3.0733893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
1.0766
free energy = -0.116051180984E+03 energy without entropy= -0.115994813649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1050085E-04 (-0.5094599E-05)
number of electron 57.0000037 magnetization
augmentation part 3.0733535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
0.9946 2.0703
free energy = -0.116051170483E+03 energy without entropy= -0.115994803207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 4) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1036009E-05 (-0.2660550E-05)
number of electron 57.0000037 magnetization
augmentation part 3.0733535 magnetization
free energy = -0.116051169447E+03 energy without entropy= -0.115994802152E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6046 2 -79.7735 3 -79.7984 4 -80.2527 5 -79.7181
6 -58.8485 7 -58.9153 8 -58.9314 9 -58.9484 10 -41.1063
11 -41.1164 12 -41.1239 13 -41.1839 14 -41.1283 15 -41.1670
16 -41.2394 17 -41.1551 18 -41.2027 19 -41.3034 20 -41.1194
21 -41.1762 22 -39.1536
E-fermi : -2.8386 XC(G=0): -2.5448 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2271 2.00000
2 -24.4550 2.00000
3 -24.2769 2.00000
4 -24.2095 2.00000
5 -16.7063 2.00000
6 -16.1212 2.00000
7 -16.0047 2.00000
8 -15.9010 2.00000
9 -12.6051 2.00000
10 -11.4047 2.00000
11 -11.2496 2.00000
12 -11.2003 2.00000
13 -10.3306 2.00000
14 -10.2666 2.00000
15 -10.1163 2.00000
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17 -10.0243 2.00000
18 -9.7972 2.00000
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22 -7.1649 2.00000
23 -6.8872 2.00000
24 -6.6193 2.00000
25 -6.3825 2.00000
26 -6.2074 2.00000
27 -6.0630 2.00000
28 -5.6980 2.00000
29 -2.8340 0.96086
30 -0.2331 -0.00000
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32 0.8619 -0.00000
33 1.0018 -0.00000
34 1.0374 -0.00000
35 1.1994 -0.00000
36 1.2344 -0.00000
37 1.8601 -0.00000
38 1.8990 -0.00000
39 2.0848 -0.00000
40 2.1612 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4554 2.00000
3 -24.2774 2.00000
4 -24.2099 2.00000
5 -16.7060 2.00000
6 -16.1212 2.00000
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10 -11.4047 2.00000
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12 -11.2003 2.00000
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14 -10.2680 2.00000
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18 -9.7974 2.00000
19 -9.7073 2.00000
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21 -7.6173 2.00000
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24 -6.6198 2.00000
25 -6.3844 2.00000
26 -6.2078 2.00000
27 -6.0637 2.00000
28 -5.7011 2.00000
29 -2.8360 0.97784
30 0.0265 -0.00000
31 0.2045 -0.00000
32 0.7680 -0.00000
33 1.0843 -0.00000
34 1.3060 -0.00000
35 1.3751 -0.00000
36 1.4135 -0.00000
37 1.6112 -0.00000
38 1.6509 -0.00000
39 1.7836 -0.00000
40 2.1440 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4554 2.00000
3 -24.2773 2.00000
4 -24.2100 2.00000
5 -16.7064 2.00000
6 -16.1216 2.00000
7 -16.0049 2.00000
8 -15.9013 2.00000
9 -12.6055 2.00000
10 -11.4055 2.00000
11 -11.2500 2.00000
12 -11.2007 2.00000
13 -10.3293 2.00000
14 -10.2670 2.00000
15 -10.1192 2.00000
16 -10.0887 2.00000
17 -10.0245 2.00000
18 -9.7980 2.00000
19 -9.7046 2.00000
20 -9.6339 2.00000
21 -7.6140 2.00000
22 -7.1665 2.00000
23 -6.8876 2.00000
24 -6.6204 2.00000
25 -6.3835 2.00000
26 -6.2070 2.00000
27 -6.0640 2.00000
28 -5.6990 2.00000
29 -2.8416 1.02477
30 -0.0781 -0.00000
31 0.3228 -0.00000
32 0.8723 -0.00000
33 0.9334 -0.00000
34 1.1959 -0.00000
35 1.2294 -0.00000
36 1.4843 -0.00000
37 1.5773 -0.00000
38 1.6913 -0.00000
39 1.9051 -0.00000
40 2.2648 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4554 2.00000
3 -24.2774 2.00000
4 -24.2100 2.00000
5 -16.7064 2.00000
6 -16.1209 2.00000
7 -16.0057 2.00000
8 -15.9012 2.00000
9 -12.6047 2.00000
10 -11.4050 2.00000
11 -11.2504 2.00000
12 -11.2025 2.00000
13 -10.3313 2.00000
14 -10.2680 2.00000
15 -10.1132 2.00000
16 -10.0890 2.00000
17 -10.0248 2.00000
18 -9.7985 2.00000
19 -9.7044 2.00000
20 -9.6347 2.00000
21 -7.6156 2.00000
22 -7.1654 2.00000
23 -6.8886 2.00000
24 -6.6201 2.00000
25 -6.3834 2.00000
26 -6.2072 2.00000
27 -6.0647 2.00000
28 -5.6983 2.00000
29 -2.8347 0.96701
30 -0.0297 -0.00000
31 0.1636 -0.00000
32 0.8604 -0.00000
33 1.1509 -0.00000
34 1.2177 -0.00000
35 1.3092 -0.00000
36 1.4220 -0.00000
37 1.4969 -0.00000
38 1.6876 -0.00000
39 1.8732 -0.00000
40 2.2162 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4554 2.00000
3 -24.2774 2.00000
4 -24.2099 2.00000
5 -16.7059 2.00000
6 -16.1214 2.00000
7 -16.0049 2.00000
8 -15.9025 2.00000
9 -12.6047 2.00000
10 -11.4049 2.00000
11 -11.2499 2.00000
12 -11.2001 2.00000
13 -10.3303 2.00000
14 -10.2677 2.00000
15 -10.1196 2.00000
16 -10.0882 2.00000
17 -10.0226 2.00000
18 -9.7976 2.00000
19 -9.7075 2.00000
20 -9.6337 2.00000
21 -7.6154 2.00000
22 -7.1647 2.00000
23 -6.8859 2.00000
24 -6.6199 2.00000
25 -6.3849 2.00000
26 -6.2063 2.00000
27 -6.0638 2.00000
28 -5.7010 2.00000
29 -2.8429 1.03576
30 0.2065 -0.00000
31 0.2707 -0.00000
32 0.5734 -0.00000
33 0.7688 -0.00000
34 1.0926 -0.00000
35 1.2926 -0.00000
36 1.4762 -0.00000
37 1.6661 -0.00000
38 1.8507 -0.00000
39 1.9182 -0.00000
40 2.0385 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4553 2.00000
3 -24.2774 2.00000
4 -24.2100 2.00000
5 -16.7062 2.00000
6 -16.1211 2.00000
7 -16.0057 2.00000
8 -15.9012 2.00000
9 -12.6048 2.00000
10 -11.4054 2.00000
11 -11.2504 2.00000
12 -11.2020 2.00000
13 -10.3295 2.00000
14 -10.2679 2.00000
15 -10.1157 2.00000
16 -10.0891 2.00000
17 -10.0245 2.00000
18 -9.7989 2.00000
19 -9.7044 2.00000
20 -9.6341 2.00000
21 -7.6138 2.00000
22 -7.1663 2.00000
23 -6.8881 2.00000
24 -6.6203 2.00000
25 -6.3836 2.00000
26 -6.2054 2.00000
27 -6.0646 2.00000
28 -5.6981 2.00000
29 -2.8415 1.02404
30 0.1235 -0.00000
31 0.2557 -0.00000
32 0.5636 -0.00000
33 0.7706 -0.00000
34 1.0828 -0.00000
35 1.3926 -0.00000
36 1.5204 -0.00000
37 1.7377 -0.00000
38 1.7962 -0.00000
39 1.9197 -0.00000
40 2.1155 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4554 2.00000
3 -24.2773 2.00000
4 -24.2100 2.00000
5 -16.7058 2.00000
6 -16.1206 2.00000
7 -16.0058 2.00000
8 -15.9024 2.00000
9 -12.6039 2.00000
10 -11.4042 2.00000
11 -11.2503 2.00000
12 -11.2018 2.00000
13 -10.3323 2.00000
14 -10.2690 2.00000
15 -10.1136 2.00000
16 -10.0885 2.00000
17 -10.0231 2.00000
18 -9.7981 2.00000
19 -9.7072 2.00000
20 -9.6343 2.00000
21 -7.6174 2.00000
22 -7.1631 2.00000
23 -6.8869 2.00000
24 -6.6200 2.00000
25 -6.3846 2.00000
26 -6.2066 2.00000
27 -6.0643 2.00000
28 -5.7004 2.00000
29 -2.8361 0.97872
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31 0.2821 -0.00000
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33 0.6845 -0.00000
34 1.0605 -0.00000
35 1.4128 -0.00000
36 1.5793 -0.00000
37 1.8080 -0.00000
38 1.8515 -0.00000
39 1.9941 -0.00000
40 2.1838 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4551 2.00000
3 -24.2770 2.00000
4 -24.2096 2.00000
5 -16.7055 2.00000
6 -16.1207 2.00000
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8 -15.9022 2.00000
9 -12.6036 2.00000
10 -11.4043 2.00000
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12 -11.2012 2.00000
13 -10.3302 2.00000
14 -10.2684 2.00000
15 -10.1155 2.00000
16 -10.0882 2.00000
17 -10.0225 2.00000
18 -9.7981 2.00000
19 -9.7068 2.00000
20 -9.6335 2.00000
21 -7.6150 2.00000
22 -7.1635 2.00000
23 -6.8858 2.00000
24 -6.6193 2.00000
25 -6.3840 2.00000
26 -6.2043 2.00000
27 -6.0637 2.00000
28 -5.6994 2.00000
29 -2.8423 1.03100
30 0.3983 -0.00000
31 0.4259 -0.00000
32 0.4863 -0.00000
33 0.7003 -0.00000
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35 0.9359 -0.00000
36 1.2324 -0.00000
37 1.3590 -0.00000
38 2.0607 -0.00000
39 2.2488 -0.00000
40 2.3226 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.901 -6.860 -0.032 0.073 -0.095 0.007 -0.032 0.035
-6.860 3.832 0.063 -0.028 0.053 -0.014 0.015 -0.018
-0.032 0.063 5.869 0.047 0.221 -1.927 -0.029 -0.097
0.073 -0.028 0.047 5.843 0.347 -0.029 -1.916 -0.148
-0.095 0.053 0.221 0.347 5.943 -0.097 -0.147 -1.935
0.007 -0.014 -1.927 -0.029 -0.097 0.657 0.013 0.039
-0.032 0.015 -0.029 -1.916 -0.147 0.013 0.653 0.058
0.035 -0.018 -0.097 -0.148 -1.935 0.039 0.058 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.29053 382.08593 626.95198 -216.41800 96.05871 -14.70110
Hartree 1473.10801 1187.11290 1355.59046 -151.79575 60.19169 -24.53904
E(xc) -233.55748 -233.71222 -233.59522 -0.06744 0.22552 0.11755
Local -2870.65922 -2198.38947 -2602.27895 361.36551 -149.68878 42.62441
n-local -116.03212 -119.62385 -117.79439 -1.73584 0.86124 0.37661
augment 21.85849 22.77897 22.09505 0.52086 -0.51750 -0.25164
Kinetic 930.29806 943.67940 933.14182 8.04983 -7.08067 -3.60748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4461986 -3.8208067 -3.6417093 -0.0808323 0.0502157 0.0193055
in kB -5.5214213 -6.1216099 -5.8346641 -0.1295076 0.0804545 0.0309309
external PRESSURE = -5.8258985 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.816E+01 0.177E+02 0.397E+01 -.853E+01 -.156E+02 -.279E+01 0.421E+00 -.211E+01 -.116E+01 -.235E-02 -.423E-04 -.268E-02
-.135E+03 -.195E+03 -.325E+02 0.156E+03 0.207E+03 0.568E+02 -.209E+02 -.114E+02 -.243E+02 -.293E-02 0.491E-02 -.522E-02
-.183E+02 0.164E+03 -.189E+03 0.146E+02 -.196E+03 0.196E+03 0.373E+01 0.324E+02 -.697E+01 -.229E-02 0.144E-02 0.130E-02
0.289E+02 0.161E+03 0.172E+03 -.503E+02 -.170E+03 -.193E+03 0.214E+02 0.912E+01 0.207E+02 -.223E-03 0.255E-02 -.336E-02
0.190E+03 0.975E+02 0.133E+03 -.197E+03 -.116E+03 -.162E+03 0.661E+01 0.183E+02 0.295E+02 -.138E-02 0.120E-02 -.190E-02
0.975E+01 -.154E+03 0.160E+03 -.113E+02 0.158E+03 -.166E+03 0.153E+01 -.384E+01 0.561E+01 -.147E-02 0.304E-03 -.162E-02
-.758E+02 -.908E+02 -.185E+03 0.784E+02 0.953E+02 0.190E+03 -.249E+01 -.448E+01 -.485E+01 -.538E-03 0.202E-02 0.230E-02
-.184E+03 0.115E+03 0.381E+02 0.191E+03 -.118E+03 -.378E+02 -.694E+01 0.293E+01 -.342E+00 -.495E-02 0.315E-02 -.145E-02
0.191E+03 -.473E+02 -.863E+02 -.196E+03 0.493E+02 0.902E+02 0.529E+01 -.206E+01 -.390E+01 0.488E-03 0.923E-03 -.412E-03
-.202E+02 -.747E+02 0.114E+02 0.220E+02 0.801E+02 -.108E+02 -.183E+01 -.539E+01 -.598E+00 -.584E-03 -.122E-02 -.314E-03
0.631E+02 -.302E+02 0.356E+02 -.687E+02 0.303E+02 -.365E+02 0.556E+01 -.116E+00 0.880E+00 0.447E-03 -.338E-03 0.321E-03
-.289E+02 0.816E-01 0.721E+02 0.313E+02 -.232E+01 -.766E+02 -.246E+01 0.224E+01 0.450E+01 -.927E-03 0.370E-03 0.536E-03
0.293E+02 -.618E+02 -.385E+02 -.328E+02 0.661E+02 0.392E+02 0.350E+01 -.434E+01 -.647E+00 -.485E-03 0.421E-03 0.135E-03
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0.489E+02 0.440E+02 -.445E+02 -.512E+02 -.482E+02 0.475E+02 0.226E+01 0.419E+01 -.303E+01 0.160E-03 0.305E-03 -.141E-03
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0.247E+02 0.433E+02 0.284E+02 -.248E+02 -.433E+02 -.284E+02 0.695E-01 -.159E-01 0.184E-01 -.107E-03 0.881E-03 -.437E-03
-----------------------------------------------------------------------------------------------
-.717E+01 -.320E+02 -.113E+02 0.711E-14 -.128E-12 -.320E-13 0.719E+01 0.320E+02 0.114E+02 -.185E-01 0.193E-01 -.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15171 6.41728 4.85244 0.044242 -0.014885 0.012997
5.73753 7.90689 4.47830 -0.001009 -0.004935 0.027670
5.58992 6.13082 6.40240 -0.020377 -0.001451 -0.020670
5.77737 5.22539 3.87894 -0.046126 0.021278 0.001645
3.54977 6.28600 4.57085 -0.019849 0.006794 0.006936
5.40338 8.62988 3.28911 0.006335 -0.004033 -0.012974
6.06623 7.07620 7.36275 0.012591 0.007797 -0.020818
7.13023 4.75384 3.97317 0.025501 -0.001742 0.007577
2.52794 6.80607 5.42083 -0.035584 -0.011809 -0.035465
5.75834 9.66188 3.40813 0.018980 0.024878 0.012402
4.31462 8.64568 3.12411 -0.017876 -0.006171 -0.017049
5.89089 8.18190 2.40778 -0.000013 0.000308 -0.007276
5.36980 7.92102 7.48249 -0.009060 0.005320 -0.007536
7.05031 7.47482 7.07024 -0.002148 0.000703 -0.001490
6.15813 6.55378 8.32403 0.008265 -0.024129 0.025161
7.81486 5.45902 3.47860 0.010555 0.009793 -0.008520
7.16530 3.78458 3.45662 0.013225 0.000579 -0.003560
7.42728 4.62136 5.02432 0.003761 -0.013620 -0.004589
2.90195 7.58122 6.10933 0.007785 0.021021 0.016993
2.08837 5.98928 6.01376 0.001933 -0.000875 0.015914
1.74346 7.25059 4.79026 -0.001327 -0.003673 -0.000295
4.76633 3.94017 3.19742 0.000197 -0.011147 0.012948
-----------------------------------------------------------------------------------
total drift: 0.001361 0.007042 0.024140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0511694475 eV
energy without entropy= -115.9948021521 energy(sigma->0) = -116.03238035
d Force = 0.1004898E-03[-0.353E-04, 0.236E-03] d Energy = 0.1108710E-03-0.104E-04
d Force = 0.1767807E+00[ 0.178E+00, 0.176E+00] d Ewald = 0.1767809E+00-0.185E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9784208E-04 (-0.1537560E-02)
number of electron 57.0000039 magnetization
augmentation part 3.0732058 magnetization
free energy = -0.116051268326E+03 energy without entropy= -0.115994901022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2405037E-04 (-0.3053305E-04)
number of electron 57.0000039 magnetization
augmentation part 3.0732383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
1.0330
free energy = -0.116051292376E+03 energy without entropy= -0.115994925075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1538362E-05 (-0.7322928E-06)
number of electron 57.0000039 magnetization
augmentation part 3.0732383 magnetization
free energy = -0.116051290838E+03 energy without entropy= -0.115994923557E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6044 2 -79.7719 3 -79.7973 4 -80.2549 5 -79.7174
6 -58.8506 7 -58.9154 8 -58.9312 9 -58.9481 10 -41.1076
11 -41.1164 12 -41.1264 13 -41.1819 14 -41.1287 15 -41.1647
16 -41.2385 17 -41.1528 18 -41.2015 19 -41.3003 20 -41.1188
21 -41.1789 22 -39.1543
E-fermi : -2.8402 XC(G=0): -2.5444 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2745 2.00000
4 -24.2089 2.00000
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25 -6.3835 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2275 2.00000
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3 -24.2746 2.00000
4 -24.2090 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2746 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2276 2.00000
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6 -16.1207 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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39 2.2483 -0.00000
40 2.3221 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.897 -6.857 -0.037 0.074 -0.090 0.009 -0.032 0.033
-6.857 3.830 0.065 -0.029 0.050 -0.015 0.015 -0.017
-0.037 0.065 5.870 0.048 0.221 -1.927 -0.029 -0.097
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0.033 -0.017 -0.097 -0.147 -1.933 0.038 0.058 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.23654 382.11745 626.75905 -216.28969 96.02976 -14.82914
Hartree 1473.12435 1187.10079 1355.39329 -151.69588 60.18715 -24.62719
E(xc) -233.55344 -233.70859 -233.59225 -0.06709 0.22530 0.11735
Local -2870.62797 -2198.40779 -2601.89257 361.14215 -149.66333 42.83518
n-local -116.03713 -119.61188 -117.78177 -1.73329 0.86254 0.37312
augment 21.85884 22.77789 22.09474 0.52019 -0.51759 -0.25073
Kinetic 930.28487 943.64636 933.12474 8.03080 -7.07844 -3.59900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4664023 -3.8382438 -3.6472473 -0.0928240 0.0453976 0.0196067
in kB -5.5537912 -6.1495472 -5.8435369 -0.1487205 0.0727351 0.0314135
external PRESSURE = -5.8489585 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.824E+01 0.175E+02 0.401E+01 -.861E+01 -.155E+02 -.283E+01 0.397E+00 -.209E+01 -.117E+01 0.676E-03 0.528E-02 -.454E-03
-.134E+03 -.195E+03 -.326E+02 0.155E+03 0.207E+03 0.569E+02 -.209E+02 -.114E+02 -.243E+02 0.120E-01 -.642E-02 0.213E-03
-.183E+02 0.163E+03 -.189E+03 0.146E+02 -.196E+03 0.196E+03 0.373E+01 0.323E+02 -.698E+01 0.250E-02 0.119E-01 0.124E-01
0.289E+02 0.161E+03 0.173E+03 -.504E+02 -.170E+03 -.193E+03 0.214E+02 0.914E+01 0.207E+02 0.389E-02 0.778E-03 -.102E-02
0.190E+03 0.976E+02 0.133E+03 -.197E+03 -.116E+03 -.162E+03 0.661E+01 0.183E+02 0.295E+02 0.125E-01 0.209E-01 0.319E-03
0.968E+01 -.154E+03 0.160E+03 -.112E+02 0.158E+03 -.166E+03 0.152E+01 -.384E+01 0.562E+01 -.402E-02 -.423E-02 0.376E-02
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-.202E+02 -.747E+02 0.114E+02 0.220E+02 0.801E+02 -.108E+02 -.183E+01 -.539E+01 -.601E+00 -.665E-03 -.336E-03 0.433E-03
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0.293E+02 -.618E+02 -.385E+02 -.328E+02 0.661E+02 0.392E+02 0.350E+01 -.433E+01 -.649E+00 0.624E-03 -.191E-03 -.231E-03
-.701E+02 -.346E+02 -.142E+02 0.751E+02 0.366E+02 0.127E+02 -.502E+01 -.207E+01 0.148E+01 -.970E-03 0.449E-03 0.688E-04
-.143E+02 0.214E+02 -.726E+02 0.148E+02 -.241E+02 0.776E+02 -.477E+00 0.271E+01 -.500E+01 -.509E-03 0.148E-02 -.353E-03
-.645E+02 -.214E+02 0.379E+02 0.681E+02 0.250E+02 -.405E+02 -.354E+01 -.358E+01 0.254E+01 0.424E-03 -.572E-03 -.546E-03
-.244E+02 0.684E+02 0.353E+02 0.246E+02 -.735E+02 -.380E+02 -.177E+00 0.505E+01 0.268E+01 0.228E-03 -.471E-03 0.365E-03
-.469E+02 0.324E+02 -.520E+02 0.484E+02 -.331E+02 0.574E+02 -.155E+01 0.721E+00 -.542E+01 0.490E-03 -.340E-03 -.880E-04
0.164E+02 -.538E+02 -.523E+02 -.146E+02 0.578E+02 0.558E+02 -.180E+01 -.394E+01 -.351E+01 0.176E-03 -.162E-03 0.253E-03
0.489E+02 0.440E+02 -.445E+02 -.511E+02 -.481E+02 0.476E+02 0.225E+01 0.419E+01 -.304E+01 0.372E-03 0.552E-03 -.179E-03
0.647E+02 -.312E+02 0.274E+02 -.687E+02 0.335E+02 -.307E+02 0.404E+01 -.228E+01 0.323E+01 0.449E-03 0.109E-02 -.713E-04
0.247E+02 0.433E+02 0.283E+02 -.248E+02 -.433E+02 -.283E+02 0.695E-01 -.161E-01 0.184E-01 -.214E-04 0.226E-03 -.859E-03
-----------------------------------------------------------------------------------------------
-.723E+01 -.321E+02 -.113E+02 0.114E-12 -.639E-13 0.355E-13 0.720E+01 0.320E+02 0.113E+02 0.295E-01 0.325E-01 0.170E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15164 6.41729 4.85221 0.029408 -0.012369 0.012352
5.73694 7.90717 4.47829 -0.004206 -0.005276 0.026632
5.58991 6.13057 6.40198 -0.014437 0.002870 -0.012912
5.77717 5.22553 3.87878 -0.045599 0.022225 0.000101
3.54932 6.28524 4.57083 -0.016332 0.005866 0.009867
5.40382 8.63011 3.28880 0.005944 -0.001558 -0.010169
6.06643 7.07591 7.36268 0.007122 0.002193 -0.014617
7.12991 4.75443 3.97316 0.031249 -0.003391 0.004098
2.52748 6.80587 5.42078 -0.023082 -0.011245 -0.025115
5.75882 9.66202 3.40826 0.019109 0.025292 0.011316
4.31520 8.64606 3.12317 -0.018620 -0.005463 -0.018507
5.89184 8.18220 2.40784 0.001550 -0.000578 -0.008706
5.36972 7.92068 7.48286 -0.005519 0.001217 -0.008509
7.05050 7.47480 7.07035 -0.003240 -0.000872 -0.002420
6.15838 6.55297 8.32403 0.008042 -0.019859 0.016668
7.81459 5.46001 3.47912 0.009370 0.009351 -0.008037
7.16540 3.78544 3.45610 0.013933 0.001094 -0.003333
7.42698 4.62146 5.02421 0.002971 -0.013393 -0.002722
2.90204 7.58170 6.10878 0.003277 0.014273 0.011694
2.08821 5.98933 6.01463 0.003946 0.003523 0.012430
1.74301 7.25004 4.79026 -0.004933 -0.002692 -0.003213
4.76641 3.93884 3.19873 0.000048 -0.011210 0.013101
-----------------------------------------------------------------------------------
total drift: -0.002091 0.007173 0.021250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0512908376 eV
energy without entropy= -115.9949235574 energy(sigma->0) = -116.03250174
d Force = 0.1171870E-03[ 0.110E-03, 0.124E-03] d Energy = 0.1213901E-03-0.420E-05
d Force = 0.2154113E+00[ 0.216E+00, 0.215E+00] d Ewald = 0.2154113E+00 0.108E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000121 1 .order -0.000117 -0.000124 -0.000110
(g-gl).g = 0.891E-03 g.g = 0.803E-03 gl.gl = 0.566E-03
g(Force) = 0.803E-03 g(Stress)= 0.000E+00 ortho =-0.579E-04
gamma = 1.57405
trial = 0.17454
opt step = 0.69815 (harmonic = 1.53587) maximal distance =0.00522837
next E = -116.051716 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6889577E-05 (-0.1368463E-01)
number of electron 57.0000044 magnetization
augmentation part 3.0727214 magnetization
free energy = -0.116051299266E+03 energy without entropy= -0.115994931988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2062131E-03 (-0.2588783E-03)
number of electron 57.0000044 magnetization
augmentation part 3.0728627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
1.0398
free energy = -0.116051505479E+03 energy without entropy= -0.115995138207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1531329E-04 (-0.7477170E-05)
number of electron 57.0000044 magnetization
augmentation part 3.0727897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
0.9716 2.1834
free energy = -0.116051490165E+03 energy without entropy= -0.115995122963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9444766E-06 (-0.5450352E-05)
number of electron 57.0000044 magnetization
augmentation part 3.0727897 magnetization
free energy = -0.116051489221E+03 energy without entropy= -0.115995122000E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6043 2 -79.7778 3 -79.7971 4 -80.2537 5 -79.7093
6 -58.8506 7 -58.9223 8 -58.9294 9 -58.9483 10 -41.1079
11 -41.1192 12 -41.1302 13 -41.1808 14 -41.1316 15 -41.1587
16 -41.2354 17 -41.1510 18 -41.2003 19 -41.2915 20 -41.1135
21 -41.1834 22 -39.1564
E-fermi : -2.8443 XC(G=0): -2.5448 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2268 2.00000
2 -24.4584 2.00000
3 -24.2646 2.00000
4 -24.2085 2.00000
5 -16.7036 2.00000
6 -16.1200 2.00000
7 -16.0073 2.00000
8 -15.8957 2.00000
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10 -11.4025 2.00000
11 -11.2475 2.00000
12 -11.1991 2.00000
13 -10.3294 2.00000
14 -10.2655 2.00000
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23 -6.8860 2.00000
24 -6.6210 2.00000
25 -6.3825 2.00000
26 -6.2089 2.00000
27 -6.0632 2.00000
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29 -2.8396 0.96094
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33 1.0023 -0.00000
34 1.0369 -0.00000
35 1.1983 -0.00000
36 1.2341 -0.00000
37 1.8599 -0.00000
38 1.8984 -0.00000
39 2.0846 -0.00000
40 2.1609 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4588 2.00000
3 -24.2651 2.00000
4 -24.2089 2.00000
5 -16.7033 2.00000
6 -16.1200 2.00000
7 -16.0075 2.00000
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9 -12.6030 2.00000
10 -11.4024 2.00000
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12 -11.1991 2.00000
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14 -10.2668 2.00000
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19 -9.7030 2.00000
20 -9.6325 2.00000
21 -7.6146 2.00000
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23 -6.8855 2.00000
24 -6.6216 2.00000
25 -6.3844 2.00000
26 -6.2093 2.00000
27 -6.0639 2.00000
28 -5.6992 2.00000
29 -2.8416 0.97777
30 0.0247 -0.00000
31 0.2052 -0.00000
32 0.7656 -0.00000
33 1.0841 -0.00000
34 1.3057 -0.00000
35 1.3736 -0.00000
36 1.4120 -0.00000
37 1.6108 -0.00000
38 1.6503 -0.00000
39 1.7861 -0.00000
40 2.1444 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2273 2.00000
2 -24.4588 2.00000
3 -24.2650 2.00000
4 -24.2090 2.00000
5 -16.7036 2.00000
6 -16.1205 2.00000
7 -16.0075 2.00000
8 -15.8959 2.00000
9 -12.6038 2.00000
10 -11.4033 2.00000
11 -11.2480 2.00000
12 -11.1995 2.00000
13 -10.3281 2.00000
14 -10.2658 2.00000
15 -10.1179 2.00000
16 -10.0860 2.00000
17 -10.0232 2.00000
18 -9.7973 2.00000
19 -9.7004 2.00000
20 -9.6325 2.00000
21 -7.6113 2.00000
22 -7.1629 2.00000
23 -6.8864 2.00000
24 -6.6221 2.00000
25 -6.3835 2.00000
26 -6.2084 2.00000
27 -6.0642 2.00000
28 -5.6971 2.00000
29 -2.8472 1.02492
30 -0.0797 -0.00000
31 0.3235 -0.00000
32 0.8693 -0.00000
33 0.9323 -0.00000
34 1.1957 -0.00000
35 1.2278 -0.00000
36 1.4852 -0.00000
37 1.5783 -0.00000
38 1.6910 -0.00000
39 1.9062 -0.00000
40 2.2633 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4588 2.00000
3 -24.2651 2.00000
4 -24.2090 2.00000
5 -16.7036 2.00000
6 -16.1197 2.00000
7 -16.0084 2.00000
8 -15.8959 2.00000
9 -12.6030 2.00000
10 -11.4028 2.00000
11 -11.2484 2.00000
12 -11.2013 2.00000
13 -10.3301 2.00000
14 -10.2669 2.00000
15 -10.1118 2.00000
16 -10.0863 2.00000
17 -10.0235 2.00000
18 -9.7977 2.00000
19 -9.7000 2.00000
20 -9.6333 2.00000
21 -7.6130 2.00000
22 -7.1618 2.00000
23 -6.8874 2.00000
24 -6.6219 2.00000
25 -6.3834 2.00000
26 -6.2087 2.00000
27 -6.0649 2.00000
28 -5.6964 2.00000
29 -2.8404 0.96700
30 -0.0303 -0.00000
31 0.1614 -0.00000
32 0.8595 -0.00000
33 1.1516 -0.00000
34 1.2167 -0.00000
35 1.3095 -0.00000
36 1.4224 -0.00000
37 1.4957 -0.00000
38 1.6880 -0.00000
39 1.8700 -0.00000
40 2.2150 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4588 2.00000
3 -24.2651 2.00000
4 -24.2089 2.00000
5 -16.7031 2.00000
6 -16.1202 2.00000
7 -16.0075 2.00000
8 -15.8971 2.00000
9 -12.6030 2.00000
10 -11.4027 2.00000
11 -11.2480 2.00000
12 -11.1989 2.00000
13 -10.3292 2.00000
14 -10.2664 2.00000
15 -10.1183 2.00000
16 -10.0854 2.00000
17 -10.0214 2.00000
18 -9.7969 2.00000
19 -9.7033 2.00000
20 -9.6322 2.00000
21 -7.6127 2.00000
22 -7.1611 2.00000
23 -6.8848 2.00000
24 -6.6216 2.00000
25 -6.3849 2.00000
26 -6.2077 2.00000
27 -6.0641 2.00000
28 -5.6991 2.00000
29 -2.8485 1.03576
30 0.2039 -0.00000
31 0.2711 -0.00000
32 0.5727 -0.00000
33 0.7689 -0.00000
34 1.0922 -0.00000
35 1.2923 -0.00000
36 1.4737 -0.00000
37 1.6641 -0.00000
38 1.8505 -0.00000
39 1.9172 -0.00000
40 2.0408 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4587 2.00000
3 -24.2651 2.00000
4 -24.2090 2.00000
5 -16.7035 2.00000
6 -16.1200 2.00000
7 -16.0083 2.00000
8 -15.8959 2.00000
9 -12.6031 2.00000
10 -11.4032 2.00000
11 -11.2484 2.00000
12 -11.2008 2.00000
13 -10.3283 2.00000
14 -10.2667 2.00000
15 -10.1143 2.00000
16 -10.0864 2.00000
17 -10.0233 2.00000
18 -9.7981 2.00000
19 -9.7002 2.00000
20 -9.6326 2.00000
21 -7.6111 2.00000
22 -7.1627 2.00000
23 -6.8869 2.00000
24 -6.6221 2.00000
25 -6.3836 2.00000
26 -6.2068 2.00000
27 -6.0648 2.00000
28 -5.6963 2.00000
29 -2.8471 1.02412
30 0.1222 -0.00000
31 0.2535 -0.00000
32 0.5647 -0.00000
33 0.7701 -0.00000
34 1.0806 -0.00000
35 1.3935 -0.00000
36 1.5196 -0.00000
37 1.7379 -0.00000
38 1.7953 -0.00000
39 1.9202 -0.00000
40 2.1164 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4588 2.00000
3 -24.2650 2.00000
4 -24.2090 2.00000
5 -16.7031 2.00000
6 -16.1195 2.00000
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8 -15.8970 2.00000
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10 -11.4020 2.00000
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12 -11.2006 2.00000
13 -10.3311 2.00000
14 -10.2678 2.00000
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17 -10.0218 2.00000
18 -9.7974 2.00000
19 -9.7029 2.00000
20 -9.6329 2.00000
21 -7.6147 2.00000
22 -7.1596 2.00000
23 -6.8857 2.00000
24 -6.6218 2.00000
25 -6.3846 2.00000
26 -6.2081 2.00000
27 -6.0645 2.00000
28 -5.6985 2.00000
29 -2.8417 0.97858
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33 0.6845 -0.00000
34 1.0610 -0.00000
35 1.4104 -0.00000
36 1.5802 -0.00000
37 1.8060 -0.00000
38 1.8504 -0.00000
39 1.9933 -0.00000
40 2.1841 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2269 2.00000
2 -24.4585 2.00000
3 -24.2647 2.00000
4 -24.2086 2.00000
5 -16.7028 2.00000
6 -16.1195 2.00000
7 -16.0082 2.00000
8 -15.8969 2.00000
9 -12.6020 2.00000
10 -11.4021 2.00000
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12 -11.2000 2.00000
13 -10.3290 2.00000
14 -10.2672 2.00000
15 -10.1141 2.00000
16 -10.0854 2.00000
17 -10.0212 2.00000
18 -9.7973 2.00000
19 -9.7026 2.00000
20 -9.6321 2.00000
21 -7.6123 2.00000
22 -7.1599 2.00000
23 -6.8846 2.00000
24 -6.6211 2.00000
25 -6.3840 2.00000
26 -6.2057 2.00000
27 -6.0639 2.00000
28 -5.6975 2.00000
29 -2.8479 1.03092
30 0.3959 -0.00000
31 0.4255 -0.00000
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36 1.2320 -0.00000
37 1.3596 -0.00000
38 2.0624 -0.00000
39 2.2454 -0.00000
40 2.3204 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.013 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.008 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.893 -6.855 -0.042 0.078 -0.075 0.011 -0.034 0.027
-6.855 3.829 0.068 -0.031 0.041 -0.016 0.016 -0.014
-0.042 0.068 5.877 0.050 0.219 -1.930 -0.030 -0.097
0.078 -0.031 0.050 5.846 0.343 -0.030 -1.918 -0.146
-0.075 0.041 0.219 0.343 5.923 -0.096 -0.146 -1.927
0.011 -0.016 -1.930 -0.030 -0.096 0.658 0.013 0.038
-0.034 0.016 -0.030 -1.918 -0.146 0.013 0.654 0.058
0.027 -0.014 -0.097 -0.146 -1.927 0.038 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.07411 382.21000 626.17922 -215.90500 95.94243 -15.21443
Hartree 1473.14509 1187.07301 1354.81430 -151.38090 60.16498 -24.87263
E(xc) -233.54078 -233.69684 -233.58227 -0.06615 0.22445 0.11682
Local -2870.50530 -2198.47468 -2600.75114 360.44499 -149.56871 43.44707
n-local -116.04947 -119.57379 -117.74273 -1.72743 0.86845 0.36242
augment 21.85980 22.77321 22.09295 0.51745 -0.51737 -0.24832
Kinetic 930.25272 943.54061 933.07068 7.96608 -7.07085 -3.58131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5163116 -3.9009423 -3.6714510 -0.1509706 0.0433855 0.0096125
in kB -5.6337547 -6.2500014 -5.8823156 -0.2418817 0.0695113 0.0154010
external PRESSURE = -5.9220239 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.850E+01 0.172E+02 0.414E+01 -.885E+01 -.152E+02 -.295E+01 0.329E+00 -.205E+01 -.118E+01 0.372E-02 -.519E-02 -.255E-02
-.134E+03 -.195E+03 -.328E+02 0.155E+03 0.207E+03 0.572E+02 -.208E+02 -.114E+02 -.244E+02 0.938E-03 0.273E-02 -.399E-02
-.184E+02 0.163E+03 -.189E+03 0.147E+02 -.196E+03 0.196E+03 0.373E+01 0.324E+02 -.698E+01 0.110E-02 -.765E-02 -.701E-02
0.291E+02 0.161E+03 0.173E+03 -.506E+02 -.170E+03 -.194E+03 0.215E+02 0.917E+01 0.207E+02 0.268E-02 0.250E-02 -.403E-02
0.190E+03 0.978E+02 0.132E+03 -.197E+03 -.116E+03 -.162E+03 0.660E+01 0.184E+02 0.294E+02 0.169E-02 -.513E-02 -.464E-02
0.945E+01 -.154E+03 0.160E+03 -.110E+02 0.158E+03 -.166E+03 0.151E+01 -.384E+01 0.563E+01 0.155E-02 0.227E-02 -.618E-02
-.758E+02 -.906E+02 -.185E+03 0.783E+02 0.951E+02 0.190E+03 -.251E+01 -.448E+01 -.483E+01 0.247E-02 -.432E-03 0.205E-02
-.185E+03 0.115E+03 0.381E+02 0.192E+03 -.118E+03 -.378E+02 -.694E+01 0.292E+01 -.354E+00 -.762E-02 0.612E-02 -.116E-02
0.191E+03 -.473E+02 -.863E+02 -.196E+03 0.494E+02 0.901E+02 0.530E+01 -.206E+01 -.386E+01 -.139E-02 -.255E-03 -.713E-03
-.202E+02 -.747E+02 0.114E+02 0.220E+02 0.801E+02 -.107E+02 -.183E+01 -.539E+01 -.608E+00 0.298E-04 -.709E-03 -.919E-03
0.631E+02 -.302E+02 0.357E+02 -.687E+02 0.303E+02 -.366E+02 0.556E+01 -.120E+00 0.892E+00 0.666E-03 0.747E-04 -.541E-03
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0.293E+02 -.617E+02 -.386E+02 -.328E+02 0.660E+02 0.392E+02 0.350E+01 -.433E+01 -.655E+00 -.410E-03 0.111E-02 0.594E-03
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-----------------------------------------------------------------------------------------------
-.726E+01 -.322E+02 -.113E+02 0.426E-13 0.639E-13 -.711E-14 0.726E+01 0.322E+02 0.113E+02 0.391E-02 -.242E-03 -.284E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15143 6.41732 4.85151 -0.017684 -0.004774 0.008158
5.73514 7.90801 4.47826 0.002812 -0.017365 0.027869
5.58987 6.12982 6.40075 0.002219 0.027855 0.019929
5.77656 5.22594 3.87831 -0.054137 0.021097 -0.009289
3.54797 6.28296 4.57074 0.001474 0.021189 0.020896
5.40513 8.63080 3.28788 -0.002421 0.001199 0.002109
6.06706 7.07504 7.36247 -0.012673 -0.011373 0.001143
7.12897 4.75621 3.97313 0.054844 -0.015537 -0.007290
2.52610 6.80528 5.42065 0.015419 -0.009805 0.006910
5.76025 9.66245 3.40865 0.018527 0.027865 0.009100
4.31693 8.64719 3.12036 -0.022823 -0.005013 -0.021217
5.89471 8.18311 2.40804 0.005316 -0.006391 -0.014477
5.36950 7.91965 7.48398 0.006573 -0.013429 -0.012758
7.05108 7.47473 7.07068 -0.009925 -0.005542 -0.005311
6.15912 6.55056 8.32406 0.005871 -0.004484 -0.011821
7.81381 5.46300 3.48067 0.007064 0.006584 -0.008090
7.16570 3.78800 3.45455 0.016244 0.001733 -0.002464
7.42605 4.62173 5.02386 0.001519 -0.014341 0.002369
2.90228 7.58312 6.10713 -0.011668 -0.007816 -0.006274
2.08774 5.98949 6.01726 0.010172 0.018250 0.000318
1.74166 7.24839 4.79029 -0.016160 0.000673 -0.012454
4.76664 3.93483 3.20265 -0.000563 -0.010572 0.012646
-----------------------------------------------------------------------------------
total drift: 0.006075 0.007194 0.027505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0514892209 eV
energy without entropy= -115.9951219997 energy(sigma->0) = -116.03270015
d Force = 0.1718369E-03[ 0.133E-04, 0.330E-03] d Energy = 0.1983833E-03-0.265E-04
d Force = 0.6497055E+00[ 0.652E+00, 0.647E+00] d Ewald = 0.6497062E+00-0.742E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1614391E-03 (-0.1934907E-02)
number of electron 57.0000045 magnetization
augmentation part 3.0724874 magnetization
free energy = -0.116051651604E+03 energy without entropy= -0.115995284575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3753327E-04 (-0.4725573E-04)
number of electron 57.0000045 magnetization
augmentation part 3.0724966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
0.9951
free energy = -0.116051689138E+03 energy without entropy= -0.115995322055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.2680353E-05 (-0.1140218E-05)
number of electron 57.0000045 magnetization
augmentation part 3.0724966 magnetization
free energy = -0.116051686457E+03 energy without entropy= -0.115995319347E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -58.8530 7 -58.9196 8 -58.9310 9 -58.9470 10 -41.1060
11 -41.1166 12 -41.1307 13 -41.1794 14 -41.1300 15 -41.1576
16 -41.2400 17 -41.1537 18 -41.2027 19 -41.2885 20 -41.1145
21 -41.1799 22 -39.1566
E-fermi : -2.8450 XC(G=0): -2.5458 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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40 2.3208 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.025 -0.013 -0.097 -0.146 -1.927 0.038 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.92306 382.03827 626.22943 -215.46516 96.12355 -15.36544
Hartree 1473.21181 1186.84686 1354.76856 -151.16489 60.20950 -24.92803
E(xc) -233.53560 -233.69113 -233.57623 -0.06512 0.22434 0.11668
Local -2870.46747 -2198.06923 -2600.73668 359.82793 -149.78458 43.63480
n-local -116.03258 -119.55308 -117.72699 -1.72732 0.87177 0.35917
augment 21.86000 22.77341 22.09213 0.51619 -0.51794 -0.24746
Kinetic 930.21867 943.51042 933.02096 7.94089 -7.06529 -3.57939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5745768 -3.8969506 -3.6812887 -0.1374836 0.0613577 -0.0096650
in kB -5.7271060 -6.2436058 -5.8980773 -0.2202730 0.0983060 -0.0154850
external PRESSURE = -5.9562630 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.855E+01 0.171E+02 0.412E+01 -.889E+01 -.151E+02 -.294E+01 0.310E+00 -.203E+01 -.115E+01 0.255E-02 0.315E-02 -.476E-03
-.134E+03 -.195E+03 -.328E+02 0.154E+03 0.207E+03 0.572E+02 -.208E+02 -.114E+02 -.244E+02 0.139E-01 0.274E-02 -.132E-01
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0.190E+03 0.979E+02 0.132E+03 -.197E+03 -.116E+03 -.162E+03 0.658E+01 0.184E+02 0.294E+02 0.975E-02 0.106E-01 -.891E-02
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-.144E+02 0.215E+02 -.725E+02 0.148E+02 -.242E+02 0.775E+02 -.477E+00 0.271E+01 -.498E+01 -.716E-04 0.906E-03 0.581E-03
-.645E+02 -.215E+02 0.378E+02 0.681E+02 0.251E+02 -.403E+02 -.354E+01 -.359E+01 0.253E+01 0.302E-03 -.135E-02 -.304E-03
-.245E+02 0.684E+02 0.354E+02 0.247E+02 -.734E+02 -.381E+02 -.182E+00 0.505E+01 0.270E+01 0.304E-03 -.233E-03 0.748E-03
-.469E+02 0.325E+02 -.520E+02 0.484E+02 -.332E+02 0.574E+02 -.155E+01 0.732E+00 -.542E+01 0.475E-03 -.520E-03 -.795E-03
0.164E+02 -.539E+02 -.521E+02 -.146E+02 0.578E+02 0.556E+02 -.180E+01 -.393E+01 -.349E+01 0.265E-03 0.257E-03 0.525E-03
0.488E+02 0.438E+02 -.447E+02 -.510E+02 -.480E+02 0.477E+02 0.224E+01 0.418E+01 -.305E+01 -.236E-03 -.433E-03 -.132E-03
0.646E+02 -.312E+02 0.274E+02 -.687E+02 0.334E+02 -.307E+02 0.405E+01 -.227E+01 0.324E+01 0.283E-03 0.904E-03 -.394E-03
0.247E+02 0.434E+02 0.282E+02 -.247E+02 -.434E+02 -.282E+02 0.694E-01 -.166E-01 0.181E-01 0.367E-03 -.400E-03 -.118E-02
-----------------------------------------------------------------------------------------------
-.725E+01 -.322E+02 -.113E+02 -.995E-13 -.213E-13 -.174E-12 0.718E+01 0.322E+02 0.114E+02 0.646E-01 -.144E-02 -.158E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15112 6.41726 4.85139 -0.026256 -0.000818 0.016170
5.73458 7.90806 4.47863 -0.002680 -0.005359 0.015411
5.58988 6.12995 6.40060 -0.000068 0.018536 0.010983
5.77562 5.22636 3.87802 -0.018934 0.004813 -0.012604
3.54754 6.28249 4.57100 0.002502 0.014308 0.018261
5.40554 8.63105 3.28760 -0.000313 0.006720 0.006568
6.06709 7.07460 7.36241 -0.006002 -0.009371 0.007190
7.12939 4.75660 3.97302 0.021439 -0.000492 -0.007119
2.52585 6.80495 5.42070 0.010329 0.003355 0.003755
5.76097 9.66298 3.40890 0.014078 0.015617 0.007235
4.31720 8.64750 3.11914 -0.013585 -0.004304 -0.018629
5.89575 8.18333 2.40791 0.004853 -0.005013 -0.008853
5.36952 7.91913 7.48418 0.006632 -0.012437 -0.010550
7.05114 7.47463 7.07072 -0.011197 -0.007097 -0.004456
6.15945 6.54969 8.32391 0.005907 -0.002228 -0.014504
7.81364 5.46409 3.48108 0.008563 0.009004 -0.008437
7.16602 3.78887 3.45400 0.016391 -0.002633 -0.005894
7.42577 4.62163 5.02377 0.001952 -0.012765 0.004779
2.90221 7.58349 6.10649 -0.013304 -0.009919 -0.007052
2.08771 5.98979 6.01814 0.009576 0.014535 0.001394
1.74099 7.24785 4.79013 -0.009658 -0.003928 -0.006779
4.76671 3.93335 3.20413 -0.000227 -0.010523 0.013129
-----------------------------------------------------------------------------------
total drift: -0.008446 0.008156 0.021072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0516864574 eV
energy without entropy= -115.9953193469 energy(sigma->0) = -116.03289742
d Force = 0.1914736E-03[ 0.160E-03, 0.223E-03] d Energy = 0.1972365E-03-0.576E-05
d Force = 0.2725730E+00[ 0.273E+00, 0.272E+00] d Ewald = 0.2725729E+00 0.364E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000197 1 .order -0.000191 -0.000223 -0.000160
(g-gl).g = 0.503E-03 g.g = 0.783E-03 gl.gl = 0.803E-03
g(Force) = 0.783E-03 g(Stress)= 0.000E+00 ortho = 0.254E-04
gamma = 0.62642
trial = 0.27926
opt step = 0.98665 (harmonic = 0.98665) maximal distance =0.00523053
next E = -116.051883 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.7932277E-04 (-0.1222952E-01)
number of electron 57.0000047 magnetization
augmentation part 3.0717683 magnetization
free energy = -0.116051609815E+03 energy without entropy= -0.115995243192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2326502E-03 (-0.2831211E-03)
number of electron 57.0000047 magnetization
augmentation part 3.0717478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
1.0069
free energy = -0.116051842465E+03 energy without entropy= -0.115995475715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1878093E-04 (-0.7488837E-05)
number of electron 57.0000047 magnetization
augmentation part 3.0717348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
1.0151 1.9904
free energy = -0.116051823684E+03 energy without entropy= -0.115995456870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3447911E-05 (-0.3648358E-05)
number of electron 57.0000047 magnetization
augmentation part 3.0717348 magnetization
free energy = -0.116051820236E+03 energy without entropy= -0.115995453442E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5971 2 -79.7750 3 -79.7936 4 -80.2497 5 -79.7046
6 -58.8594 7 -58.9176 8 -58.9379 9 -58.9443 10 -41.0995
11 -41.1146 12 -41.1302 13 -41.1771 14 -41.1245 15 -41.1518
16 -41.2522 17 -41.1667 18 -41.2136 19 -41.2820 20 -41.1141
21 -41.1697 22 -39.1578
E-fermi : -2.8461 XC(G=0): -2.5477 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4394 2.00000
3 -24.2651 2.00000
4 -24.2014 2.00000
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39 2.0773 -0.00000
40 2.1620 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4398 2.00000
3 -24.2655 2.00000
4 -24.2019 2.00000
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25 -6.3914 2.00000
26 -6.2109 2.00000
27 -6.0597 2.00000
28 -5.6964 2.00000
29 -2.8434 0.97764
30 0.0203 -0.00000
31 0.2075 -0.00000
32 0.7656 -0.00000
33 1.0797 -0.00000
34 1.3051 -0.00000
35 1.3696 -0.00000
36 1.4129 -0.00000
37 1.6085 -0.00000
38 1.6461 -0.00000
39 1.7842 -0.00000
40 2.1400 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2178 2.00000
2 -24.4398 2.00000
3 -24.2655 2.00000
4 -24.2019 2.00000
5 -16.7016 2.00000
6 -16.1205 2.00000
7 -16.0032 2.00000
8 -15.8969 2.00000
9 -12.5984 2.00000
10 -11.3998 2.00000
11 -11.2404 2.00000
12 -11.1948 2.00000
13 -10.3221 2.00000
14 -10.2613 2.00000
15 -10.1129 2.00000
16 -10.0818 2.00000
17 -10.0186 2.00000
18 -9.7936 2.00000
19 -9.6941 2.00000
20 -9.6278 2.00000
21 -7.6258 2.00000
22 -7.1589 2.00000
23 -6.8897 2.00000
24 -6.6149 2.00000
25 -6.3904 2.00000
26 -6.2100 2.00000
27 -6.0599 2.00000
28 -5.6942 2.00000
29 -2.8490 1.02509
30 -0.0795 -0.00000
31 0.3170 -0.00000
32 0.8699 -0.00000
33 0.9316 -0.00000
34 1.1948 -0.00000
35 1.2256 -0.00000
36 1.4833 -0.00000
37 1.5768 -0.00000
38 1.6888 -0.00000
39 1.9021 -0.00000
40 2.2661 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2178 2.00000
2 -24.4398 2.00000
3 -24.2656 2.00000
4 -24.2020 2.00000
5 -16.7016 2.00000
6 -16.1197 2.00000
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10 -11.3993 2.00000
11 -11.2409 2.00000
12 -11.1965 2.00000
13 -10.3240 2.00000
14 -10.2625 2.00000
15 -10.1067 2.00000
16 -10.0821 2.00000
17 -10.0189 2.00000
18 -9.7940 2.00000
19 -9.6939 2.00000
20 -9.6286 2.00000
21 -7.6273 2.00000
22 -7.1578 2.00000
23 -6.8907 2.00000
24 -6.6147 2.00000
25 -6.3904 2.00000
26 -6.2103 2.00000
27 -6.0606 2.00000
28 -5.6936 2.00000
29 -2.8421 0.96685
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32 0.8564 -0.00000
33 1.1528 -0.00000
34 1.2164 -0.00000
35 1.3052 -0.00000
36 1.4206 -0.00000
37 1.4923 -0.00000
38 1.6865 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2178 2.00000
2 -24.4398 2.00000
3 -24.2656 2.00000
4 -24.2018 2.00000
5 -16.7011 2.00000
6 -16.1202 2.00000
7 -16.0032 2.00000
8 -15.8981 2.00000
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10 -11.3992 2.00000
11 -11.2404 2.00000
12 -11.1941 2.00000
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16 -10.0811 2.00000
17 -10.0168 2.00000
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19 -9.6970 2.00000
20 -9.6276 2.00000
21 -7.6272 2.00000
22 -7.1572 2.00000
23 -6.8880 2.00000
24 -6.6144 2.00000
25 -6.3918 2.00000
26 -6.2092 2.00000
27 -6.0598 2.00000
28 -5.6963 2.00000
29 -2.8503 1.03591
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35 1.2916 -0.00000
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39 1.9114 -0.00000
40 2.0349 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2178 2.00000
2 -24.4397 2.00000
3 -24.2655 2.00000
4 -24.2019 2.00000
5 -16.7015 2.00000
6 -16.1200 2.00000
7 -16.0039 2.00000
8 -15.8968 2.00000
9 -12.5977 2.00000
10 -11.3997 2.00000
11 -11.2410 2.00000
12 -11.1960 2.00000
13 -10.3223 2.00000
14 -10.2623 2.00000
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24 -6.6149 2.00000
25 -6.3905 2.00000
26 -6.2084 2.00000
27 -6.0605 2.00000
28 -5.6934 2.00000
29 -2.8489 1.02424
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31 0.2515 -0.00000
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35 1.3926 -0.00000
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37 1.7358 -0.00000
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39 1.9162 -0.00000
40 2.1192 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2178 2.00000
2 -24.4398 2.00000
3 -24.2655 2.00000
4 -24.2019 2.00000
5 -16.7011 2.00000
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14 -10.2633 2.00000
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24 -6.6146 2.00000
25 -6.3916 2.00000
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35 1.4110 -0.00000
36 1.5789 -0.00000
37 1.7998 -0.00000
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40 2.1862 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4395 2.00000
3 -24.2651 2.00000
4 -24.2015 2.00000
5 -16.7008 2.00000
6 -16.1195 2.00000
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20 -9.6275 2.00000
21 -7.6267 2.00000
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23 -6.8879 2.00000
24 -6.6139 2.00000
25 -6.3910 2.00000
26 -6.2072 2.00000
27 -6.0596 2.00000
28 -5.6947 2.00000
29 -2.8497 1.03099
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36 1.2266 -0.00000
37 1.3562 -0.00000
38 2.0570 -0.00000
39 2.2453 -0.00000
40 2.3218 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.910 -6.865 -0.051 0.069 -0.064 0.014 -0.030 0.023
-6.865 3.835 0.073 -0.026 0.035 -0.018 0.014 -0.011
-0.051 0.073 5.892 0.061 0.219 -1.936 -0.034 -0.097
0.069 -0.026 0.061 5.853 0.339 -0.034 -1.920 -0.145
-0.064 0.035 0.219 0.339 5.923 -0.097 -0.144 -1.927
0.014 -0.018 -1.936 -0.034 -0.097 0.660 0.015 0.038
-0.030 0.014 -0.034 -1.920 -0.144 0.015 0.655 0.057
0.023 -0.011 -0.097 -0.145 -1.927 0.038 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.54118 381.60205 626.35566 -214.35371 96.58174 -15.74806
Hartree 1473.34585 1186.29301 1354.62210 -150.60975 60.29379 -25.05187
E(xc) -233.52201 -233.67553 -233.56016 -0.06273 0.22383 0.11622
Local -2870.34260 -2197.06262 -2600.66991 358.25330 -150.28245 44.09111
n-local -115.98561 -119.50576 -117.68973 -1.73068 0.88248 0.35267
augment 21.85861 22.77172 22.08778 0.51253 -0.51866 -0.24580
Kinetic 930.13541 943.43746 932.89989 7.87536 -7.04540 -3.58305
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7216425 -3.8921325 -3.7068435 -0.1156786 0.1353277 -0.0687782
in kB -5.9627313 -6.2358864 -5.9390206 -0.1853376 0.2168189 -0.1101949
external PRESSURE = -6.0458794 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.866E+01 0.170E+02 0.408E+01 -.898E+01 -.150E+02 -.293E+01 0.272E+00 -.199E+01 -.111E+01 0.264E-02 -.441E-02 -.180E-02
-.133E+03 -.196E+03 -.327E+02 0.154E+03 0.207E+03 0.571E+02 -.207E+02 -.115E+02 -.244E+02 0.475E-02 -.641E-02 -.755E-03
-.185E+02 0.163E+03 -.189E+03 0.147E+02 -.196E+03 0.196E+03 0.375E+01 0.323E+02 -.690E+01 0.399E-02 -.342E-02 -.924E-03
0.285E+02 0.161E+03 0.173E+03 -.497E+02 -.170E+03 -.194E+03 0.213E+02 0.930E+01 0.208E+02 0.730E-03 0.178E-02 -.292E-02
0.190E+03 0.980E+02 0.132E+03 -.197E+03 -.116E+03 -.162E+03 0.655E+01 0.185E+02 0.294E+02 0.404E-02 -.220E-02 -.449E-02
0.911E+01 -.154E+03 0.160E+03 -.106E+02 0.158E+03 -.166E+03 0.149E+01 -.383E+01 0.563E+01 0.532E-03 0.111E-02 -.555E-02
-.760E+02 -.906E+02 -.185E+03 0.785E+02 0.950E+02 0.190E+03 -.250E+01 -.448E+01 -.484E+01 0.116E-02 -.246E-02 -.692E-03
-.184E+03 0.114E+03 0.382E+02 0.191E+03 -.117E+03 -.378E+02 -.696E+01 0.293E+01 -.350E+00 0.201E-02 0.439E-04 -.168E-02
0.191E+03 -.474E+02 -.863E+02 -.196E+03 0.495E+02 0.901E+02 0.529E+01 -.204E+01 -.387E+01 0.446E-03 -.169E-02 -.183E-02
-.202E+02 -.746E+02 0.113E+02 0.221E+02 0.799E+02 -.106E+02 -.182E+01 -.536E+01 -.616E+00 0.475E-03 0.772E-03 -.824E-03
0.630E+02 -.301E+02 0.359E+02 -.685E+02 0.302E+02 -.368E+02 0.555E+01 -.120E+00 0.907E+00 -.628E-03 -.194E-03 -.463E-03
-.292E+02 0.680E-01 0.719E+02 0.316E+02 -.230E+01 -.764E+02 -.248E+01 0.224E+01 0.448E+01 0.341E-03 -.496E-03 -.110E-02
0.293E+02 -.617E+02 -.386E+02 -.328E+02 0.660E+02 0.393E+02 0.350E+01 -.432E+01 -.658E+00 0.357E-03 -.766E-04 0.130E-03
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0.487E+02 0.437E+02 -.448E+02 -.510E+02 -.479E+02 0.479E+02 0.224E+01 0.417E+01 -.307E+01 -.256E-03 -.684E-03 -.260E-03
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-----------------------------------------------------------------------------------------------
-.709E+01 -.324E+02 -.114E+02 -.167E-12 0.213E-13 0.355E-13 0.707E+01 0.324E+02 0.115E+02 0.232E-01 -.192E-01 -.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15034 6.41712 4.85108 -0.045950 0.012854 0.035587
5.73316 7.90818 4.47956 -0.004371 0.020520 -0.023778
5.58993 6.13027 6.40023 -0.006896 -0.000043 -0.001675
5.77325 5.22743 3.87730 0.083859 -0.051029 -0.025472
3.54645 6.28129 4.57164 0.012181 0.012597 0.011741
5.40657 8.63167 3.28689 -0.000816 0.017278 0.022352
6.06719 7.07348 7.36228 0.007115 0.000954 0.021705
7.13046 4.75758 3.97275 -0.063555 0.030329 -0.005849
2.52521 6.80411 5.42082 -0.003744 0.039492 -0.002066
5.76282 9.66429 3.40955 -0.000745 -0.017682 0.002590
4.31789 8.64830 3.11603 0.009905 -0.003065 -0.011071
5.89836 8.18389 2.40758 -0.000130 -0.001863 0.006998
5.36956 7.91780 7.48470 0.005683 -0.009987 -0.005784
7.05130 7.47438 7.07081 -0.018158 -0.010366 -0.002575
6.16027 6.54750 8.32353 0.003573 0.005464 -0.022014
7.81322 5.46684 3.48212 0.011402 0.012737 -0.010005
7.16683 3.79110 3.45260 0.015394 -0.013842 -0.013932
7.42504 4.62138 5.02356 0.001943 -0.010197 0.008390
2.90202 7.58443 6.10487 -0.019580 -0.015494 -0.010503
2.08766 5.99054 6.02037 0.006483 0.006404 0.003314
1.73930 7.24648 4.78972 0.006521 -0.015731 0.008315
4.76689 3.92960 3.20788 -0.000116 -0.009331 0.013730
-----------------------------------------------------------------------------------
total drift: 0.001705 0.006521 0.019252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0518202363 eV
energy without entropy= -115.9954534421 energy(sigma->0) = -116.03303130
d Force = 0.1179046E-03[-0.169E-03, 0.405E-03] d Energy = 0.1337789E-03-0.159E-04
d Force = 0.6918730E+00[ 0.693E+00, 0.691E+00] d Ewald = 0.6918724E+00 0.623E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8552513E-05 (-0.1062759E-02)
number of electron 57.0000046 magnetization
augmentation part 3.0719054 magnetization
free energy = -0.116051815132E+03 energy without entropy= -0.115995448209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2175762E-04 (-0.2532643E-04)
number of electron 57.0000046 magnetization
augmentation part 3.0719476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
0.9114
free energy = -0.116051836889E+03 energy without entropy= -0.115995470010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1311661E-05 (-0.5922360E-06)
number of electron 57.0000046 magnetization
augmentation part 3.0719476 magnetization
free energy = -0.116051835578E+03 energy without entropy= -0.115995468719E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5981 2 -79.7734 3 -79.7949 4 -80.2527 5 -79.7055
6 -58.8571 7 -58.9179 8 -58.9369 9 -58.9439 10 -41.1010
11 -41.1169 12 -41.1303 13 -41.1778 14 -41.1256 15 -41.1523
16 -41.2499 17 -41.1656 18 -41.2128 19 -41.2828 20 -41.1118
21 -41.1710 22 -39.1576
E-fermi : -2.8458 XC(G=0): -2.5473 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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40 2.3216 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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-0.050 0.072 5.890 0.059 0.219 -1.935 -0.033 -0.097
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-0.031 0.014 -0.033 -1.920 -0.145 0.014 0.655 0.057
0.023 -0.012 -0.097 -0.145 -1.928 0.038 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.65361 381.73079 626.31860 -214.68086 96.44680 -15.63529
Hartree 1473.30149 1186.45832 1354.66214 -150.77937 60.26785 -25.01370
E(xc) -233.52551 -233.67943 -233.56435 -0.06362 0.22399 0.11634
Local -2870.37628 -2197.36035 -2600.68509 358.72324 -150.13291 43.95403
n-local -116.00046 -119.52114 -117.70129 -1.72925 0.87838 0.35418
augment 21.85929 22.77280 22.08945 0.51363 -0.51830 -0.24638
Kinetic 930.15756 943.46217 932.93657 7.89550 -7.05008 -3.58411
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6827573 -3.8893224 -3.6964428 -0.1207296 0.1157162 -0.0549147
in kB -5.9004303 -6.2313842 -5.9223568 -0.1934303 0.1853979 -0.0879831
external PRESSURE = -6.0180571 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.862E+01 0.171E+02 0.409E+01 -.895E+01 -.150E+02 -.294E+01 0.285E+00 -.201E+01 -.112E+01 0.860E-03 -.167E-02 -.730E-03
-.133E+03 -.196E+03 -.327E+02 0.154E+03 0.207E+03 0.571E+02 -.207E+02 -.115E+02 -.244E+02 -.734E-02 -.204E-02 0.867E-02
-.185E+02 0.163E+03 -.189E+03 0.147E+02 -.196E+03 0.196E+03 0.375E+01 0.323E+02 -.692E+01 0.138E-02 0.258E-02 -.248E-02
0.286E+02 0.161E+03 0.173E+03 -.499E+02 -.170E+03 -.194E+03 0.214E+02 0.927E+01 0.208E+02 -.236E-01 0.123E-01 -.401E-02
0.190E+03 0.980E+02 0.132E+03 -.197E+03 -.116E+03 -.162E+03 0.656E+01 0.184E+02 0.294E+02 -.697E-02 -.929E-02 0.476E-02
0.918E+01 -.154E+03 0.160E+03 -.107E+02 0.158E+03 -.166E+03 0.149E+01 -.383E+01 0.563E+01 0.478E-02 0.956E-03 -.226E-02
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0.293E+02 -.617E+02 -.386E+02 -.328E+02 0.660E+02 0.393E+02 0.350E+01 -.432E+01 -.658E+00 0.174E-04 -.472E-03 0.150E-03
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0.646E+02 -.311E+02 0.274E+02 -.687E+02 0.334E+02 -.307E+02 0.404E+01 -.227E+01 0.323E+01 -.634E-03 -.622E-03 -.505E-04
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-----------------------------------------------------------------------------------------------
-.710E+01 -.323E+02 -.114E+02 0.107E-13 -.711E-14 -.117E-12 0.711E+01 0.323E+02 0.114E+02 -.277E-01 0.127E-02 -.545E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.15057 6.41716 4.85117 -0.041594 0.008926 0.029889
5.73358 7.90814 4.47928 -0.007870 0.013867 -0.009894
5.58992 6.13017 6.40034 -0.004216 0.006068 0.001102
5.77395 5.22712 3.87751 0.051815 -0.034596 -0.024138
3.54677 6.28164 4.57145 0.008503 0.010214 0.014647
5.40627 8.63149 3.28709 -0.000349 0.014015 0.017996
6.06716 7.07381 7.36232 0.003393 -0.001851 0.017247
7.13015 4.75729 3.97283 -0.038911 0.021699 -0.006231
2.52540 6.80436 5.42078 0.000955 0.029085 -0.000956
5.76228 9.66390 3.40936 0.004066 -0.008304 0.003879
4.31768 8.64806 3.11695 0.004542 -0.003246 -0.013426
5.89759 8.18372 2.40768 0.001826 -0.002509 0.002499
5.36955 7.91819 7.48454 0.006354 -0.010738 -0.007239
7.05125 7.47446 7.07078 -0.015571 -0.009394 -0.003144
6.16003 6.54815 8.32364 0.004821 0.002916 -0.019518
7.81335 5.46603 3.48182 0.010870 0.011599 -0.009385
7.16659 3.79044 3.45301 0.016021 -0.009872 -0.011240
7.42525 4.62145 5.02362 0.002196 -0.010794 0.006698
2.90207 7.58415 6.10535 -0.017101 -0.013602 -0.009481
2.08767 5.99032 6.01971 0.007605 0.008430 0.003153
1.73980 7.24688 4.78984 0.002186 -0.012251 0.003810
4.76684 3.93071 3.20678 0.000460 -0.009661 0.013730
-----------------------------------------------------------------------------------
total drift: -0.011180 0.006201 0.019716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0518355776 eV
energy without entropy= -115.9954687186 energy(sigma->0) = -116.03304662
d Force = 0.2113784E-04[-0.761E-05, 0.499E-04] d Energy = 0.1534136E-04 0.580E-05
d Force =-0.2041120E+00[-0.204E+00,-0.204E+00] d Ewald =-0.2041119E+00-0.537E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1504520E-03 (-0.1983543E-02)
number of electron 57.0000048 magnetization
augmentation part 3.0719039 magnetization
free energy = -0.116051987341E+03 energy without entropy= -0.115995620716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3291832E-04 (-0.3980258E-04)
number of electron 57.0000048 magnetization
augmentation part 3.0719337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
1.0430
free energy = -0.116052020260E+03 energy without entropy= -0.115995653596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2759328E-05 (-0.1326205E-05)
number of electron 57.0000048 magnetization
augmentation part 3.0719337 magnetization
free energy = -0.116052017500E+03 energy without entropy= -0.115995650794E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -58.8575 7 -58.9174 8 -58.9351 9 -58.9454 10 -41.1012
11 -41.1123 12 -41.1267 13 -41.1778 14 -41.1254 15 -41.1564
16 -41.2491 17 -41.1610 18 -41.2084 19 -41.2867 20 -41.1124
21 -41.1716 22 -39.1565
E-fermi : -2.8453 XC(G=0): -2.5471 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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40 2.3221 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
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0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
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0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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0.026 -0.013 -0.098 -0.147 -1.930 0.039 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 778.92267 381.29201 626.27818 -214.31589 96.38656 -15.60145
Hartree 1473.36020 1186.25760 1354.58280 -150.58622 60.26623 -25.08486
E(xc) -233.52383 -233.67691 -233.56226 -0.06327 0.22403 0.11592
Local -2870.68452 -2196.74446 -2600.56432 358.18756 -150.08566 44.00948
n-local -115.98308 -119.53634 -117.69977 -1.71993 0.87254 0.36207
augment 21.85784 22.77483 22.08986 0.51211 -0.51786 -0.24694
Kinetic 930.12374 943.46886 932.91013 7.86834 -7.03250 -3.59806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6794564 -3.9168759 -3.7178408 -0.1173056 0.1133380 -0.0438375
in kB -5.8951417 -6.2755297 -5.9566403 -0.1879443 0.1815876 -0.0702354
external PRESSURE = -6.0424372 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.859E+01 0.171E+02 0.417E+01 -.893E+01 -.151E+02 -.301E+01 0.321E+00 -.202E+01 -.114E+01 -.140E-02 0.182E-02 -.126E-03
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-.245E+02 0.683E+02 0.355E+02 0.247E+02 -.733E+02 -.382E+02 -.184E+00 0.505E+01 0.270E+01 -.714E-05 -.419E-03 0.101E-02
-.468E+02 0.325E+02 -.519E+02 0.483E+02 -.333E+02 0.574E+02 -.154E+01 0.742E+00 -.542E+01 0.161E-03 -.569E-03 -.290E-03
0.164E+02 -.540E+02 -.520E+02 -.146E+02 0.580E+02 0.555E+02 -.180E+01 -.394E+01 -.348E+01 0.837E-03 0.137E-04 0.573E-03
0.487E+02 0.437E+02 -.448E+02 -.510E+02 -.479E+02 0.479E+02 0.224E+01 0.417E+01 -.306E+01 0.396E-03 -.443E-03 -.558E-03
0.646E+02 -.311E+02 0.274E+02 -.687E+02 0.333E+02 -.307E+02 0.404E+01 -.226E+01 0.323E+01 0.786E-03 0.487E-03 -.415E-03
0.246E+02 0.435E+02 0.280E+02 -.247E+02 -.435E+02 -.280E+02 0.695E-01 -.168E-01 0.180E-01 -.551E-03 0.923E-04 -.514E-03
-----------------------------------------------------------------------------------------------
-.717E+01 -.323E+02 -.114E+02 0.249E-13 -.355E-13 -.249E-13 0.716E+01 0.323E+02 0.114E+02 0.993E-02 -.529E-02 0.595E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14968 6.41722 4.85144 -0.014423 0.003958 0.014989
5.73287 7.90838 4.47955 -0.008744 0.010721 -0.012452
5.58988 6.13039 6.40020 -0.007175 -0.002447 0.000006
5.77363 5.22711 3.87688 0.045620 -0.021259 -0.010874
3.54642 6.28126 4.57193 -0.001097 0.008652 0.009209
5.40670 8.63194 3.28703 0.000946 0.008718 0.007299
6.06725 7.07331 7.36249 0.005196 0.002363 0.008472
7.13009 4.75800 3.97263 -0.035105 0.017140 -0.005348
2.52513 6.80439 5.42082 -0.010010 0.020466 -0.002966
5.76312 9.66436 3.40969 0.000047 -0.012722 0.003096
4.31804 8.64836 3.11544 0.011347 -0.000963 -0.009785
5.89873 8.18393 2.40757 -0.002163 0.002355 0.013375
5.36965 7.91748 7.48467 0.003695 -0.006750 -0.002874
7.05111 7.47422 7.07078 -0.013532 -0.009097 -0.002848
6.16045 6.54725 8.32321 0.004265 0.000091 -0.011570
7.81331 5.46736 3.48214 0.006932 0.008442 -0.005863
7.16715 3.79127 3.45226 0.016034 -0.005592 -0.010132
7.42497 4.62120 5.02362 -0.000141 -0.007465 0.000531
2.90176 7.58437 6.10453 -0.014393 -0.003880 -0.002609
2.08775 5.99076 6.02071 0.007777 0.009572 0.000800
1.73910 7.24613 4.78972 0.004460 -0.013095 0.005478
4.76692 3.92897 3.20857 0.000465 -0.009209 0.014066
-----------------------------------------------------------------------------------
total drift: -0.004047 0.008170 0.018137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0520175003 eV
energy without entropy= -115.9956507936 energy(sigma->0) = -116.03322860
d Force = 0.1804371E-03[ 0.147E-03, 0.214E-03] d Energy = 0.1819227E-03-0.149E-05
d Force = 0.2101279E+00[ 0.211E+00, 0.210E+00] d Ewald = 0.2101280E+00-0.117E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000182 1 .order -0.000180 -0.000214 -0.000147
(g-gl).g = 0.853E-03 g.g = 0.729E-03 gl.gl = 0.783E-03
g(Force) = 0.729E-03 g(Stress)= 0.000E+00 ortho = 0.365E-04
gamma = 1.08967
trial = 0.27812
opt step = 0.89283 (harmonic = 0.89283) maximal distance =0.00574897
next E = -116.052179 (d E = -0.00034)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3316559E-04 (-0.9535746E-02)
number of electron 57.0000053 magnetization
augmentation part 3.0717815 magnetization
free energy = -0.116052053425E+03 energy without entropy= -0.115995687206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1449111E-03 (-0.1805078E-03)
number of electron 57.0000053 magnetization
augmentation part 3.0718640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
1.1133
free energy = -0.116052198336E+03 energy without entropy= -0.115995832063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1201454E-04 (-0.6815996E-05)
number of electron 57.0000053 magnetization
augmentation part 3.0718323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
0.9495 2.1329
free energy = -0.116052186322E+03 energy without entropy= -0.115995819961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 4) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1390898E-05 (-0.2761943E-05)
number of electron 57.0000053 magnetization
augmentation part 3.0718323 magnetization
free energy = -0.116052184931E+03 energy without entropy= -0.115995818561E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6013 2 -79.7741 3 -79.7968 4 -80.2438 5 -79.7160
6 -58.8621 7 -58.9155 8 -58.9342 9 -58.9470 10 -41.0982
11 -41.1091 12 -41.1175 13 -41.1814 14 -41.1257 15 -41.1620
16 -41.2431 17 -41.1556 18 -41.2015 19 -41.2967 20 -41.1123
21 -41.1723 22 -39.1536
E-fermi : -2.8432 XC(G=0): -2.5473 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4376 2.00000
3 -24.2778 2.00000
4 -24.2019 2.00000
5 -16.7009 2.00000
6 -16.1198 2.00000
7 -16.0006 2.00000
8 -15.8952 2.00000
9 -12.5993 2.00000
10 -11.4009 2.00000
11 -11.2406 2.00000
12 -11.1960 2.00000
13 -10.3220 2.00000
14 -10.2583 2.00000
15 -10.1112 2.00000
16 -10.0816 2.00000
17 -10.0203 2.00000
18 -9.7896 2.00000
19 -9.6981 2.00000
20 -9.6314 2.00000
21 -7.6167 2.00000
22 -7.1592 2.00000
23 -6.8872 2.00000
24 -6.6164 2.00000
25 -6.3846 2.00000
26 -6.2107 2.00000
27 -6.0628 2.00000
28 -5.6960 2.00000
29 -2.8386 0.96079
30 -0.2354 -0.00000
31 0.6938 -0.00000
32 0.8573 -0.00000
33 1.0029 -0.00000
34 1.0375 -0.00000
35 1.1957 -0.00000
36 1.2307 -0.00000
37 1.8588 -0.00000
38 1.8964 -0.00000
39 2.0802 -0.00000
40 2.1608 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4380 2.00000
3 -24.2783 2.00000
4 -24.2023 2.00000
5 -16.7005 2.00000
6 -16.1198 2.00000
7 -16.0008 2.00000
8 -15.8967 2.00000
9 -12.5989 2.00000
10 -11.4009 2.00000
11 -11.2408 2.00000
12 -11.1959 2.00000
13 -10.3239 2.00000
14 -10.2596 2.00000
15 -10.1122 2.00000
16 -10.0816 2.00000
17 -10.0191 2.00000
18 -9.7897 2.00000
19 -9.7016 2.00000
20 -9.6316 2.00000
21 -7.6190 2.00000
22 -7.1579 2.00000
23 -6.8867 2.00000
24 -6.6169 2.00000
25 -6.3865 2.00000
26 -6.2111 2.00000
27 -6.0636 2.00000
28 -5.6991 2.00000
29 -2.8406 0.97763
30 0.0230 -0.00000
31 0.2049 -0.00000
32 0.7654 -0.00000
33 1.0808 -0.00000
34 1.3071 -0.00000
35 1.3710 -0.00000
36 1.4133 -0.00000
37 1.6087 -0.00000
38 1.6466 -0.00000
39 1.7813 -0.00000
40 2.1403 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4380 2.00000
3 -24.2782 2.00000
4 -24.2023 2.00000
5 -16.7009 2.00000
6 -16.1203 2.00000
7 -16.0008 2.00000
8 -15.8955 2.00000
9 -12.5997 2.00000
10 -11.4017 2.00000
11 -11.2410 2.00000
12 -11.1963 2.00000
13 -10.3208 2.00000
14 -10.2586 2.00000
15 -10.1141 2.00000
16 -10.0823 2.00000
17 -10.0205 2.00000
18 -9.7904 2.00000
19 -9.6988 2.00000
20 -9.6316 2.00000
21 -7.6158 2.00000
22 -7.1608 2.00000
23 -6.8875 2.00000
24 -6.6175 2.00000
25 -6.3855 2.00000
26 -6.2101 2.00000
27 -6.0638 2.00000
28 -5.6970 2.00000
29 -2.8462 1.02524
30 -0.0802 -0.00000
31 0.3204 -0.00000
32 0.8688 -0.00000
33 0.9308 -0.00000
34 1.1951 -0.00000
35 1.2257 -0.00000
36 1.4827 -0.00000
37 1.5775 -0.00000
38 1.6893 -0.00000
39 1.9052 -0.00000
40 2.2668 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4380 2.00000
3 -24.2783 2.00000
4 -24.2024 2.00000
5 -16.7009 2.00000
6 -16.1196 2.00000
7 -16.0016 2.00000
8 -15.8955 2.00000
9 -12.5989 2.00000
10 -11.4011 2.00000
11 -11.2415 2.00000
12 -11.1980 2.00000
13 -10.3227 2.00000
14 -10.2598 2.00000
15 -10.1081 2.00000
16 -10.0825 2.00000
17 -10.0208 2.00000
18 -9.7907 2.00000
19 -9.6986 2.00000
20 -9.6324 2.00000
21 -7.6173 2.00000
22 -7.1597 2.00000
23 -6.8885 2.00000
24 -6.6173 2.00000
25 -6.3856 2.00000
26 -6.2105 2.00000
27 -6.0645 2.00000
28 -5.6963 2.00000
29 -2.8393 0.96663
30 -0.0311 -0.00000
31 0.1598 -0.00000
32 0.8565 -0.00000
33 1.1544 -0.00000
34 1.2159 -0.00000
35 1.3065 -0.00000
36 1.4196 -0.00000
37 1.4931 -0.00000
38 1.6877 -0.00000
39 1.8682 -0.00000
40 2.2102 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4380 2.00000
3 -24.2783 2.00000
4 -24.2023 2.00000
5 -16.7004 2.00000
6 -16.1200 2.00000
7 -16.0008 2.00000
8 -15.8967 2.00000
9 -12.5989 2.00000
10 -11.4011 2.00000
11 -11.2409 2.00000
12 -11.1956 2.00000
13 -10.3220 2.00000
14 -10.2592 2.00000
15 -10.1145 2.00000
16 -10.0816 2.00000
17 -10.0187 2.00000
18 -9.7900 2.00000
19 -9.7018 2.00000
20 -9.6313 2.00000
21 -7.6171 2.00000
22 -7.1590 2.00000
23 -6.8859 2.00000
24 -6.6170 2.00000
25 -6.3869 2.00000
26 -6.2094 2.00000
27 -6.0637 2.00000
28 -5.6990 2.00000
29 -2.8475 1.03612
30 0.2041 -0.00000
31 0.2693 -0.00000
32 0.5701 -0.00000
33 0.7684 -0.00000
34 1.0909 -0.00000
35 1.2915 -0.00000
36 1.4725 -0.00000
37 1.6611 -0.00000
38 1.8514 -0.00000
39 1.9109 -0.00000
40 2.0370 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4379 2.00000
3 -24.2782 2.00000
4 -24.2023 2.00000
5 -16.7007 2.00000
6 -16.1198 2.00000
7 -16.0016 2.00000
8 -15.8954 2.00000
9 -12.5990 2.00000
10 -11.4016 2.00000
11 -11.2416 2.00000
12 -11.1976 2.00000
13 -10.3210 2.00000
14 -10.2596 2.00000
15 -10.1105 2.00000
16 -10.0826 2.00000
17 -10.0205 2.00000
18 -9.7912 2.00000
19 -9.6986 2.00000
20 -9.6318 2.00000
21 -7.6155 2.00000
22 -7.1606 2.00000
23 -6.8880 2.00000
24 -6.6174 2.00000
25 -6.3857 2.00000
26 -6.2086 2.00000
27 -6.0644 2.00000
28 -5.6961 2.00000
29 -2.8461 1.02426
30 0.1224 -0.00000
31 0.2522 -0.00000
32 0.5622 -0.00000
33 0.7660 -0.00000
34 1.0793 -0.00000
35 1.3932 -0.00000
36 1.5210 -0.00000
37 1.7363 -0.00000
38 1.7934 -0.00000
39 1.9165 -0.00000
40 2.1158 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4380 2.00000
3 -24.2782 2.00000
4 -24.2023 2.00000
5 -16.7003 2.00000
6 -16.1193 2.00000
7 -16.0017 2.00000
8 -15.8966 2.00000
9 -12.5981 2.00000
10 -11.4004 2.00000
11 -11.2415 2.00000
12 -11.1973 2.00000
13 -10.3239 2.00000
14 -10.2607 2.00000
15 -10.1085 2.00000
16 -10.0819 2.00000
17 -10.0192 2.00000
18 -9.7904 2.00000
19 -9.7015 2.00000
20 -9.6320 2.00000
21 -7.6190 2.00000
22 -7.1574 2.00000
23 -6.8868 2.00000
24 -6.6171 2.00000
25 -6.3867 2.00000
26 -6.2099 2.00000
27 -6.0642 2.00000
28 -5.6984 2.00000
29 -2.8407 0.97826
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31 0.2797 -0.00000
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33 0.6811 -0.00000
34 1.0596 -0.00000
35 1.4120 -0.00000
36 1.5791 -0.00000
37 1.8024 -0.00000
38 1.8461 -0.00000
39 1.9893 -0.00000
40 2.1859 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4377 2.00000
3 -24.2779 2.00000
4 -24.2019 2.00000
5 -16.7000 2.00000
6 -16.1193 2.00000
7 -16.0014 2.00000
8 -15.8965 2.00000
9 -12.5978 2.00000
10 -11.4005 2.00000
11 -11.2411 2.00000
12 -11.1967 2.00000
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14 -10.2600 2.00000
15 -10.1104 2.00000
16 -10.0816 2.00000
17 -10.0185 2.00000
18 -9.7903 2.00000
19 -9.7011 2.00000
20 -9.6312 2.00000
21 -7.6167 2.00000
22 -7.1578 2.00000
23 -6.8858 2.00000
24 -6.6164 2.00000
25 -6.3861 2.00000
26 -6.2074 2.00000
27 -6.0635 2.00000
28 -5.6974 2.00000
29 -2.8469 1.03106
30 0.3967 -0.00000
31 0.4246 -0.00000
32 0.4831 -0.00000
33 0.6981 -0.00000
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35 0.9363 -0.00000
36 1.2279 -0.00000
37 1.3558 -0.00000
38 2.0582 -0.00000
39 2.2469 -0.00000
40 2.3223 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.899 -6.859 -0.040 0.089 -0.091 0.010 -0.038 0.033
-6.859 3.831 0.066 -0.038 0.051 -0.016 0.019 -0.017
-0.040 0.066 5.864 0.050 0.228 -1.925 -0.030 -0.100
0.089 -0.038 0.050 5.848 0.354 -0.030 -1.918 -0.151
-0.091 0.051 0.228 0.354 5.941 -0.100 -0.150 -1.934
0.010 -0.016 -1.925 -0.030 -0.100 0.656 0.013 0.040
-0.038 0.019 -0.030 -1.918 -0.150 0.013 0.654 0.059
0.033 -0.017 -0.100 -0.151 -1.934 0.040 0.059 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.51595 380.32250 626.18622 -213.50917 96.25292 -15.52716
Hartree 1473.47544 1185.85562 1354.39781 -150.17152 60.23777 -25.22931
E(xc) -233.51875 -233.66933 -233.55597 -0.06267 0.22386 0.11497
Local -2871.34779 -2195.43157 -2600.27979 357.01805 -149.94478 44.11956
n-local -115.94554 -119.56912 -117.69785 -1.69945 0.85694 0.38242
augment 21.85487 22.77895 22.09017 0.50871 -0.51615 -0.24822
Kinetic 930.05351 943.49259 932.86053 7.81194 -6.98783 -3.63641
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6647780 -3.9728284 -3.7513463 -0.1040989 0.1227297 -0.0241508
in kB -5.8716242 -6.3651756 -6.0103220 -0.1667849 0.1966347 -0.0386939
external PRESSURE = -6.0823739 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.852E+01 0.172E+02 0.434E+01 -.888E+01 -.152E+02 -.317E+01 0.403E+00 -.204E+01 -.119E+01 -.428E-02 -.206E-02 0.276E-02
-.133E+03 -.196E+03 -.328E+02 0.153E+03 0.207E+03 0.572E+02 -.206E+02 -.114E+02 -.245E+02 -.347E-02 -.305E-02 0.703E-02
-.186E+02 0.163E+03 -.189E+03 0.149E+02 -.195E+03 0.195E+03 0.370E+01 0.323E+02 -.687E+01 -.240E-02 0.247E-02 0.487E-02
0.288E+02 0.161E+03 0.173E+03 -.501E+02 -.170E+03 -.194E+03 0.214E+02 0.924E+01 0.208E+02 -.375E-02 0.125E-02 -.187E-02
0.190E+03 0.984E+02 0.132E+03 -.197E+03 -.117E+03 -.162E+03 0.659E+01 0.185E+02 0.294E+02 -.257E-02 0.777E-03 0.236E-02
0.890E+01 -.154E+03 0.160E+03 -.104E+02 0.158E+03 -.166E+03 0.147E+01 -.385E+01 0.561E+01 -.240E-02 0.122E-02 -.375E-02
-.761E+02 -.904E+02 -.185E+03 0.786E+02 0.949E+02 0.190E+03 -.250E+01 -.447E+01 -.487E+01 -.191E-02 -.173E-02 -.454E-03
-.184E+03 0.114E+03 0.381E+02 0.191E+03 -.117E+03 -.377E+02 -.695E+01 0.289E+01 -.356E+00 -.160E-02 0.114E-02 -.238E-03
0.191E+03 -.475E+02 -.861E+02 -.196E+03 0.496E+02 0.900E+02 0.529E+01 -.208E+01 -.387E+01 0.254E-02 -.947E-03 -.565E-03
-.203E+02 -.745E+02 0.112E+02 0.221E+02 0.799E+02 -.106E+02 -.183E+01 -.536E+01 -.620E+00 0.793E-04 0.655E-03 -.347E-03
0.629E+02 -.300E+02 0.360E+02 -.684E+02 0.301E+02 -.369E+02 0.553E+01 -.115E+00 0.926E+00 -.158E-02 -.499E-03 -.232E-04
-.292E+02 0.648E-01 0.718E+02 0.317E+02 -.228E+01 -.762E+02 -.248E+01 0.223E+01 0.446E+01 -.113E-03 -.334E-03 -.124E-02
0.294E+02 -.617E+02 -.387E+02 -.329E+02 0.660E+02 0.393E+02 0.351E+01 -.433E+01 -.656E+00 0.715E-04 -.814E-03 -.156E-03
-.700E+02 -.347E+02 -.142E+02 0.750E+02 0.367E+02 0.127E+02 -.501E+01 -.209E+01 0.148E+01 -.751E-03 -.423E-03 0.353E-03
-.145E+02 0.217E+02 -.725E+02 0.150E+02 -.244E+02 0.775E+02 -.487E+00 0.272E+01 -.498E+01 -.453E-03 0.369E-03 -.656E-03
-.645E+02 -.217E+02 0.376E+02 0.680E+02 0.253E+02 -.401E+02 -.353E+01 -.360E+01 0.251E+01 0.253E-03 0.185E-03 -.412E-03
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0.647E+02 -.310E+02 0.275E+02 -.687E+02 0.332E+02 -.307E+02 0.405E+01 -.225E+01 0.323E+01 0.853E-03 -.787E-04 0.303E-03
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-----------------------------------------------------------------------------------------------
-.725E+01 -.322E+02 -.113E+02 -.249E-13 0.426E-13 -.117E-12 0.727E+01 0.322E+02 0.113E+02 -.213E-01 -.137E-02 0.778E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14770 6.41736 4.85204 0.043860 -0.005802 -0.016305
5.73129 7.90891 4.48013 -0.015270 0.005351 -0.023282
5.58979 6.13087 6.39989 -0.013957 -0.023032 -0.004263
5.77293 5.22710 3.87548 0.033364 0.007421 0.017258
3.54564 6.28043 4.57297 -0.022061 0.002898 -0.005292
5.40767 8.63295 3.28689 -0.000766 -0.006074 -0.013077
6.06743 7.07219 7.36287 0.009776 0.014188 -0.010442
7.12995 4.75957 3.97218 -0.027997 0.005821 -0.002937
2.52456 6.80446 5.42091 -0.034952 0.001413 -0.006858
5.76499 9.66536 3.41041 -0.009451 -0.025001 0.000936
4.31882 8.64901 3.11210 0.032516 0.004077 -0.000592
5.90126 8.18438 2.40733 -0.012466 0.013982 0.040173
5.36987 7.91590 7.48494 -0.002397 0.003377 0.006705
7.05079 7.47371 7.07078 -0.007410 -0.007515 -0.002730
6.16138 6.54526 8.32227 0.004144 -0.006944 0.008625
7.81323 5.47032 3.48284 -0.001375 0.000530 0.002176
7.16840 3.79308 3.45060 0.016519 0.006453 -0.006451
7.42435 4.62063 5.02362 -0.005338 -0.000037 -0.015769
2.90108 7.58486 6.10272 -0.006918 0.019249 0.013140
2.08792 5.99172 6.02291 0.008540 0.011870 -0.004359
1.73756 7.24447 4.78945 0.010049 -0.014746 0.008505
4.76710 3.92514 3.21252 0.001592 -0.007478 0.014839
-----------------------------------------------------------------------------------
total drift: -0.003117 0.005924 0.021192
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0521849309 eV
energy without entropy= -115.9958185607 energy(sigma->0) = -116.03339614
d Force = 0.1541211E-03[-0.170E-04, 0.325E-03] d Energy = 0.1674306E-03-0.133E-04
d Force = 0.4682010E+00[ 0.471E+00, 0.466E+00] d Ewald = 0.4682013E+00-0.372E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1639888E-03 (-0.4306608E-02)
number of electron 57.0000058 magnetization
augmentation part 3.0722066 magnetization
free energy = -0.116052350311E+03 energy without entropy= -0.115995984023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6342868E-04 (-0.8048160E-04)
number of electron 57.0000058 magnetization
augmentation part 3.0721389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
1.0687
free energy = -0.116052413739E+03 energy without entropy= -0.115996047521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 143( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.5613646E-05 (-0.1624903E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0721389 magnetization
free energy = -0.116052408126E+03 energy without entropy= -0.115996041907E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6030 2 -79.7707 3 -79.7990 4 -80.2467 5 -79.7151
6 -58.8599 7 -58.9168 8 -58.9321 9 -58.9471 10 -41.1005
11 -41.1098 12 -41.1218 13 -41.1831 14 -41.1319 15 -41.1626
16 -41.2380 17 -41.1493 18 -41.1958 19 -41.2954 20 -41.1160
21 -41.1816 22 -39.1539
E-fermi : -2.8455 XC(G=0): -2.5476 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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4 -24.2017 2.00000
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25 -6.3843 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.889 -6.853 -0.040 0.098 -0.087 0.010 -0.042 0.032
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0.032 -0.017 -0.100 -0.151 -1.932 0.040 0.059 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.88308 380.03538 625.97307 -213.45966 95.89952 -15.80584
Hartree 1473.69661 1185.70161 1354.17288 -150.05648 60.08608 -25.45349
E(xc) -233.52230 -233.67378 -233.56163 -0.06275 0.22336 0.11451
Local -2871.88957 -2195.00115 -2599.84711 356.83768 -149.47698 44.61925
n-local -115.98483 -119.59612 -117.71093 -1.69428 0.84969 0.37973
augment 21.85559 22.78013 22.09157 0.50832 -0.51500 -0.24676
Kinetic 930.08667 943.53137 932.89927 7.80317 -6.95744 -3.62889
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6272141 -3.9750164 -3.7353417 -0.1239987 0.1092262 -0.0214796
in kB -5.8114403 -6.3686812 -5.9846797 -0.1986679 0.1749997 -0.0344141
external PRESSURE = -6.0549337 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.860E+01 0.173E+02 0.447E+01 -.895E+01 -.152E+02 -.328E+01 0.384E+00 -.206E+01 -.122E+01 0.354E-03 0.263E-02 -.140E-02
-.132E+03 -.196E+03 -.329E+02 0.153E+03 0.207E+03 0.573E+02 -.206E+02 -.114E+02 -.245E+02 0.248E-01 -.144E-01 0.616E-02
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0.291E+02 0.160E+03 0.173E+03 -.505E+02 -.170E+03 -.194E+03 0.214E+02 0.922E+01 0.209E+02 -.127E-01 0.558E-02 0.109E-01
0.190E+03 0.985E+02 0.132E+03 -.197E+03 -.117E+03 -.161E+03 0.656E+01 0.185E+02 0.294E+02 0.270E-01 0.915E-02 -.138E-01
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0.294E+02 -.617E+02 -.387E+02 -.329E+02 0.660E+02 0.394E+02 0.351E+01 -.433E+01 -.657E+00 0.471E-03 0.341E-03 -.586E-04
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-.247E+02 0.682E+02 0.356E+02 0.249E+02 -.732E+02 -.383E+02 -.200E+00 0.503E+01 0.271E+01 -.499E-03 -.559E-03 0.132E-02
-.467E+02 0.327E+02 -.519E+02 0.482E+02 -.334E+02 0.573E+02 -.153E+01 0.760E+00 -.541E+01 0.183E-03 -.289E-03 0.140E-03
0.163E+02 -.542E+02 -.519E+02 -.145E+02 0.581E+02 0.554E+02 -.181E+01 -.396E+01 -.348E+01 0.171E-02 -.169E-03 0.114E-02
0.487E+02 0.436E+02 -.450E+02 -.509E+02 -.478E+02 0.481E+02 0.223E+01 0.416E+01 -.309E+01 0.429E-03 -.138E-02 0.252E-03
0.647E+02 -.309E+02 0.275E+02 -.688E+02 0.332E+02 -.308E+02 0.406E+01 -.225E+01 0.324E+01 0.145E-03 0.164E-02 -.129E-02
0.246E+02 0.435E+02 0.278E+02 -.246E+02 -.435E+02 -.278E+02 0.692E-01 -.169E-01 0.182E-01 -.268E-03 0.927E-03 -.842E-03
-----------------------------------------------------------------------------------------------
-.739E+01 -.322E+02 -.113E+02 -.117E-12 0.000E+00 0.160E-12 0.734E+01 0.322E+02 0.113E+02 0.479E-01 0.853E-03 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14733 6.41733 4.85209 0.031669 -0.005716 -0.030371
5.73003 7.90933 4.48005 -0.017494 -0.000829 -0.013235
5.58947 6.13072 6.39961 -0.008885 -0.019663 0.001146
5.77314 5.22723 3.87496 0.004190 0.020775 0.019713
3.54474 6.27997 4.57351 -0.007331 -0.001645 -0.008254
5.40825 8.63345 3.28655 0.003606 -0.004268 -0.007128
6.06774 7.07178 7.36290 -0.004649 -0.003415 -0.008688
7.12932 4.76065 3.97185 0.008295 -0.005351 -0.005718
2.52353 6.80453 5.42083 -0.007712 0.001209 0.009796
5.76595 9.66549 3.41088 -0.010547 -0.021114 -0.000793
4.31993 8.64949 3.11003 0.024647 0.007089 -0.000416
5.90258 8.18492 2.40796 -0.004341 0.009276 0.029680
5.36996 7.91500 7.48523 -0.004725 0.007932 0.009985
7.05046 7.47325 7.07073 0.007056 -0.002592 -0.007997
6.16203 6.54390 8.32186 0.003737 -0.003308 0.006788
7.81316 5.47214 3.48332 -0.009127 -0.006689 0.008698
7.16948 3.79432 3.44945 0.013535 0.013763 -0.004123
7.42386 4.62029 5.02331 -0.007069 0.003214 -0.020629
2.90052 7.58553 6.10186 -0.011527 0.020020 0.010450
2.08819 5.99255 6.02419 0.001328 0.004717 -0.000841
1.73680 7.24316 4.78944 -0.006084 -0.006060 -0.002899
4.76725 3.92263 3.21525 0.001429 -0.007347 0.014836
-----------------------------------------------------------------------------------
total drift: -0.005560 0.010718 0.020944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0524081256 eV
energy without entropy= -115.9960419075 energy(sigma->0) = -116.03361939
d Force = 0.2212439E-03[ 0.170E-03, 0.273E-03] d Energy = 0.2231947E-03-0.195E-05
d Force = 0.1331364E+00[ 0.134E+00, 0.132E+00] d Ewald = 0.1331364E+00 0.430E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000223 1 .order -0.000221 -0.000273 -0.000170
(g-gl).g = 0.691E-03 g.g = 0.708E-03 gl.gl = 0.729E-03
g(Force) = 0.708E-03 g(Stress)= 0.000E+00 ortho =-0.276E-04
gamma = 0.94823
trial = 0.39962
opt step = 1.06184 (harmonic = 1.06184) maximal distance =0.00724342
next E = -116.052547 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5990785E-04 (-0.1166880E-01)
number of electron 57.0000066 magnetization
augmentation part 3.0727904 magnetization
free energy = -0.116052353831E+03 energy without entropy= -0.115995987691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1629982E-03 (-0.2075838E-03)
number of electron 57.0000066 magnetization
augmentation part 3.0726842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
1.1003
free energy = -0.116052516830E+03 energy without entropy= -0.115996150796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1306792E-04 (-0.4662207E-05)
number of electron 57.0000066 magnetization
augmentation part 3.0726942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6719
0.9960 2.3477
free energy = -0.116052503762E+03 energy without entropy= -0.115996137752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 144( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1011982E-05 (-0.4742442E-05)
number of electron 57.0000066 magnetization
augmentation part 3.0726942 magnetization
free energy = -0.116052502750E+03 energy without entropy= -0.115996136725E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6077 2 -79.7752 3 -79.7996 4 -80.2470 5 -79.7131
6 -58.8564 7 -58.9183 8 -58.9309 9 -58.9406 10 -41.1000
11 -41.1138 12 -41.1259 13 -41.1902 14 -41.1434 15 -41.1635
16 -41.2259 17 -41.1420 18 -41.1882 19 -41.2916 20 -41.1174
21 -41.1908 22 -39.1549
E-fermi : -2.8494 XC(G=0): -2.5471 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2205 2.00000
2 -24.4491 2.00000
3 -24.2754 2.00000
4 -24.2031 2.00000
5 -16.7015 2.00000
6 -16.1214 2.00000
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8 -15.8909 2.00000
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37 1.8607 -0.00000
38 1.8967 -0.00000
39 2.0809 -0.00000
40 2.1618 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4495 2.00000
3 -24.2758 2.00000
4 -24.2035 2.00000
5 -16.7012 2.00000
6 -16.1214 2.00000
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25 -6.3837 2.00000
26 -6.2099 2.00000
27 -6.0639 2.00000
28 -5.6976 2.00000
29 -2.8468 0.97755
30 0.0229 -0.00000
31 0.2056 -0.00000
32 0.7631 -0.00000
33 1.0832 -0.00000
34 1.3086 -0.00000
35 1.3720 -0.00000
36 1.4127 -0.00000
37 1.6095 -0.00000
38 1.6451 -0.00000
39 1.7837 -0.00000
40 2.1433 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4495 2.00000
3 -24.2758 2.00000
4 -24.2035 2.00000
5 -16.7016 2.00000
6 -16.1218 2.00000
7 -16.0065 2.00000
8 -15.8911 2.00000
9 -12.6023 2.00000
10 -11.4034 2.00000
11 -11.2432 2.00000
12 -11.1995 2.00000
13 -10.3227 2.00000
14 -10.2600 2.00000
15 -10.1157 2.00000
16 -10.0868 2.00000
17 -10.0264 2.00000
18 -9.7916 2.00000
19 -9.7044 2.00000
20 -9.6358 2.00000
21 -7.6022 2.00000
22 -7.1567 2.00000
23 -6.8841 2.00000
24 -6.6224 2.00000
25 -6.3827 2.00000
26 -6.2089 2.00000
27 -6.0641 2.00000
28 -5.6955 2.00000
29 -2.8525 1.02552
30 -0.0809 -0.00000
31 0.3233 -0.00000
32 0.8661 -0.00000
33 0.9313 -0.00000
34 1.1955 -0.00000
35 1.2254 -0.00000
36 1.4836 -0.00000
37 1.5796 -0.00000
38 1.6884 -0.00000
39 1.9085 -0.00000
40 2.2666 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2208 2.00000
2 -24.4495 2.00000
3 -24.2759 2.00000
4 -24.2036 2.00000
5 -16.7016 2.00000
6 -16.1212 2.00000
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9 -12.6016 2.00000
10 -11.4029 2.00000
11 -11.2437 2.00000
12 -11.2012 2.00000
13 -10.3245 2.00000
14 -10.2614 2.00000
15 -10.1096 2.00000
16 -10.0871 2.00000
17 -10.0268 2.00000
18 -9.7919 2.00000
19 -9.7040 2.00000
20 -9.6367 2.00000
21 -7.6038 2.00000
22 -7.1556 2.00000
23 -6.8850 2.00000
24 -6.6223 2.00000
25 -6.3827 2.00000
26 -6.2093 2.00000
27 -6.0648 2.00000
28 -5.6949 2.00000
29 -2.8455 0.96646
30 -0.0301 -0.00000
31 0.1583 -0.00000
32 0.8568 -0.00000
33 1.1561 -0.00000
34 1.2155 -0.00000
35 1.3090 -0.00000
36 1.4214 -0.00000
37 1.4922 -0.00000
38 1.6882 -0.00000
39 1.8648 -0.00000
40 2.2110 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4495 2.00000
3 -24.2758 2.00000
4 -24.2034 2.00000
5 -16.7011 2.00000
6 -16.1216 2.00000
7 -16.0065 2.00000
8 -15.8924 2.00000
9 -12.6015 2.00000
10 -11.4028 2.00000
11 -11.2431 2.00000
12 -11.1988 2.00000
13 -10.3240 2.00000
14 -10.2606 2.00000
15 -10.1160 2.00000
16 -10.0862 2.00000
17 -10.0246 2.00000
18 -9.7912 2.00000
19 -9.7074 2.00000
20 -9.6355 2.00000
21 -7.6036 2.00000
22 -7.1548 2.00000
23 -6.8825 2.00000
24 -6.6219 2.00000
25 -6.3841 2.00000
26 -6.2082 2.00000
27 -6.0640 2.00000
28 -5.6975 2.00000
29 -2.8537 1.03625
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31 0.2706 -0.00000
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33 0.7684 -0.00000
34 1.0906 -0.00000
35 1.2929 -0.00000
36 1.4719 -0.00000
37 1.6588 -0.00000
38 1.8507 -0.00000
39 1.9120 -0.00000
40 2.0420 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4494 2.00000
3 -24.2758 2.00000
4 -24.2035 2.00000
5 -16.7014 2.00000
6 -16.1214 2.00000
7 -16.0073 2.00000
8 -15.8911 2.00000
9 -12.6016 2.00000
10 -11.4033 2.00000
11 -11.2437 2.00000
12 -11.2007 2.00000
13 -10.3229 2.00000
14 -10.2611 2.00000
15 -10.1120 2.00000
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17 -10.0265 2.00000
18 -9.7923 2.00000
19 -9.7042 2.00000
20 -9.6359 2.00000
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23 -6.8846 2.00000
24 -6.6224 2.00000
25 -6.3828 2.00000
26 -6.2073 2.00000
27 -6.0647 2.00000
28 -5.6947 2.00000
29 -2.8523 1.02436
30 0.1222 -0.00000
31 0.2510 -0.00000
32 0.5659 -0.00000
33 0.7656 -0.00000
34 1.0777 -0.00000
35 1.3959 -0.00000
36 1.5208 -0.00000
37 1.7374 -0.00000
38 1.7928 -0.00000
39 1.9188 -0.00000
40 2.1156 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4495 2.00000
3 -24.2758 2.00000
4 -24.2035 2.00000
5 -16.7010 2.00000
6 -16.1209 2.00000
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8 -15.8923 2.00000
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10 -11.4021 2.00000
11 -11.2437 2.00000
12 -11.2005 2.00000
13 -10.3257 2.00000
14 -10.2622 2.00000
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17 -10.0251 2.00000
18 -9.7916 2.00000
19 -9.7070 2.00000
20 -9.6362 2.00000
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23 -6.8834 2.00000
24 -6.6222 2.00000
25 -6.3839 2.00000
26 -6.2087 2.00000
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28 -5.6969 2.00000
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35 1.4099 -0.00000
36 1.5816 -0.00000
37 1.8018 -0.00000
38 1.8481 -0.00000
39 1.9899 -0.00000
40 2.1862 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2206 2.00000
2 -24.4492 2.00000
3 -24.2754 2.00000
4 -24.2031 2.00000
5 -16.7007 2.00000
6 -16.1209 2.00000
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18 -9.7915 2.00000
19 -9.7068 2.00000
20 -9.6354 2.00000
21 -7.6032 2.00000
22 -7.1536 2.00000
23 -6.8824 2.00000
24 -6.6214 2.00000
25 -6.3833 2.00000
26 -6.2062 2.00000
27 -6.0638 2.00000
28 -5.6959 2.00000
29 -2.8531 1.03102
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36 1.2287 -0.00000
37 1.3551 -0.00000
38 2.0627 -0.00000
39 2.2455 -0.00000
40 2.3218 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.108 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.874 -6.843 -0.034 0.109 -0.082 0.008 -0.046 0.030
-6.843 3.822 0.063 -0.050 0.046 -0.014 0.023 -0.015
-0.034 0.063 5.852 0.042 0.227 -1.921 -0.027 -0.100
0.109 -0.050 0.042 5.848 0.354 -0.027 -1.918 -0.151
-0.082 0.046 0.227 0.354 5.922 -0.099 -0.150 -1.927
0.008 -0.014 -1.921 -0.027 -0.099 0.655 0.012 0.039
-0.046 0.023 -0.027 -1.918 -0.150 0.012 0.654 0.059
0.030 -0.015 -0.100 -0.151 -1.927 0.039 0.059 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.49185 379.55618 625.61868 -213.37734 95.31363 -16.26799
Hartree 1474.03750 1185.48852 1353.80124 -149.86424 59.82762 -25.80959
E(xc) -233.52970 -233.68230 -233.57229 -0.06279 0.22224 0.11379
Local -2872.75790 -2194.33308 -2599.12372 356.53191 -148.68948 45.43008
n-local -116.04573 -119.63785 -117.72670 -1.68477 0.83956 0.37741
augment 21.85864 22.78308 22.09529 0.50751 -0.51255 -0.24427
Kinetic 930.13578 943.58217 932.95572 7.78852 -6.90687 -3.62146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5620251 -3.9957456 -3.7042480 -0.1611997 0.0941436 -0.0220404
in kB -5.7069959 -6.4018930 -5.9348622 -0.2582704 0.1508347 -0.0353127
external PRESSURE = -6.0145837 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.873E+01 0.173E+02 0.467E+01 -.908E+01 -.152E+02 -.345E+01 0.355E+00 -.206E+01 -.128E+01 0.298E-02 -.333E-02 0.173E-02
-.131E+03 -.195E+03 -.330E+02 0.152E+03 0.207E+03 0.576E+02 -.205E+02 -.114E+02 -.245E+02 -.621E-02 0.716E-02 -.464E-02
-.185E+02 0.163E+03 -.189E+03 0.148E+02 -.195E+03 0.195E+03 0.373E+01 0.322E+02 -.691E+01 -.374E-03 -.616E-03 0.473E-02
0.294E+02 0.160E+03 0.174E+03 -.510E+02 -.169E+03 -.194E+03 0.215E+02 0.919E+01 0.209E+02 0.722E-02 -.125E-02 -.925E-02
0.190E+03 0.987E+02 0.132E+03 -.196E+03 -.117E+03 -.161E+03 0.656E+01 0.186E+02 0.293E+02 -.141E-01 -.737E-03 0.758E-02
0.860E+01 -.154E+03 0.160E+03 -.101E+02 0.158E+03 -.166E+03 0.145E+01 -.387E+01 0.563E+01 0.232E-02 0.288E-02 -.726E-02
-.762E+02 -.902E+02 -.185E+03 0.787E+02 0.947E+02 0.190E+03 -.252E+01 -.448E+01 -.487E+01 0.131E-02 -.222E-02 0.114E-02
-.185E+03 0.114E+03 0.382E+02 0.192E+03 -.117E+03 -.378E+02 -.692E+01 0.287E+01 -.366E+00 -.650E-02 0.592E-02 -.203E-02
0.191E+03 -.477E+02 -.860E+02 -.196E+03 0.498E+02 0.899E+02 0.533E+01 -.208E+01 -.383E+01 -.443E-02 0.372E-03 0.146E-02
-.204E+02 -.745E+02 0.111E+02 0.223E+02 0.799E+02 -.105E+02 -.184E+01 -.536E+01 -.633E+00 0.382E-04 -.115E-02 -.109E-02
0.628E+02 -.299E+02 0.362E+02 -.683E+02 0.301E+02 -.372E+02 0.554E+01 -.114E+00 0.953E+00 0.108E-02 0.140E-03 -.779E-03
-.294E+02 0.931E-01 0.718E+02 0.319E+02 -.233E+01 -.762E+02 -.250E+01 0.224E+01 0.447E+01 -.357E-03 0.824E-03 0.983E-04
0.294E+02 -.616E+02 -.387E+02 -.329E+02 0.660E+02 0.394E+02 0.352E+01 -.433E+01 -.659E+00 0.496E-03 -.563E-03 0.331E-03
-.701E+02 -.347E+02 -.142E+02 0.751E+02 0.368E+02 0.127E+02 -.503E+01 -.210E+01 0.149E+01 -.255E-03 -.451E-03 0.519E-03
-.145E+02 0.218E+02 -.724E+02 0.150E+02 -.246E+02 0.774E+02 -.491E+00 0.274E+01 -.497E+01 0.446E-04 0.974E-04 -.296E-03
-.645E+02 -.218E+02 0.375E+02 0.680E+02 0.253E+02 -.400E+02 -.352E+01 -.360E+01 0.249E+01 -.719E-03 0.732E-03 -.411E-03
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0.486E+02 0.436E+02 -.452E+02 -.508E+02 -.478E+02 0.483E+02 0.222E+01 0.416E+01 -.310E+01 0.425E-04 0.110E-02 -.459E-03
0.648E+02 -.309E+02 0.276E+02 -.689E+02 0.331E+02 -.309E+02 0.407E+01 -.225E+01 0.325E+01 0.435E-03 -.435E-03 0.915E-03
0.245E+02 0.436E+02 0.276E+02 -.246E+02 -.436E+02 -.276E+02 0.688E-01 -.169E-01 0.180E-01 0.425E-03 0.865E-03 -.672E-03
-----------------------------------------------------------------------------------------------
-.748E+01 -.321E+02 -.112E+02 0.320E-13 -.711E-14 0.107E-13 0.750E+01 0.321E+02 0.112E+02 -.186E-01 0.980E-02 -.863E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14672 6.41728 4.85218 0.006404 -0.004762 -0.055657
5.72793 7.91004 4.47990 -0.009132 -0.021887 -0.000571
5.58894 6.13048 6.39915 0.001082 -0.015604 0.012703
5.77348 5.22746 3.87408 -0.050213 0.048716 0.030730
3.54324 6.27921 4.57441 0.032292 -0.004683 -0.021498
5.40921 8.63429 3.28599 -0.001846 -0.004280 0.008489
6.06825 7.07109 7.36296 -0.031303 -0.030259 -0.005263
7.12829 4.76244 3.97130 0.071668 -0.026710 -0.009301
2.52182 6.80464 5.42070 0.039693 0.000087 0.036989
5.76756 9.66572 3.41165 -0.012896 -0.012109 -0.002553
4.32177 8.65029 3.10660 0.009779 0.011462 0.001421
5.90476 8.18583 2.40900 0.009007 -0.001050 0.009845
5.37012 7.91349 7.48572 -0.009473 0.016602 0.015463
7.04990 7.47248 7.07064 0.032042 0.007538 -0.017068
6.16311 6.54164 8.32117 0.002335 0.003585 0.004042
7.81303 5.47518 3.48411 -0.022238 -0.019573 0.019594
7.17128 3.79638 3.44755 0.008302 0.026815 0.000132
7.42305 4.61971 5.02280 -0.010283 0.008294 -0.029551
2.89960 7.58664 6.10043 -0.017929 0.022636 0.006393
2.08864 5.99392 6.02630 -0.011387 -0.009110 0.006295
1.73555 7.24098 4.78944 -0.036442 0.010792 -0.025231
4.76748 3.91847 3.21977 0.000538 -0.006502 0.014597
-----------------------------------------------------------------------------------
total drift: 0.005376 0.007296 0.027482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0525027497 eV
energy without entropy= -115.9961367252 energy(sigma->0) = -116.03371407
d Force = 0.7471275E-04[-0.132E-03, 0.282E-03] d Energy = 0.9462414E-04-0.199E-04
d Force = 0.2247984E+00[ 0.227E+00, 0.222E+00] d Ewald = 0.2247989E+00-0.493E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8908013E-05 (-0.1185445E-02)
number of electron 57.0000064 magnetization
augmentation part 3.0725383 magnetization
free energy = -0.116052494854E+03 energy without entropy= -0.115996128805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1658270E-04 (-0.2028444E-04)
number of electron 57.0000064 magnetization
augmentation part 3.0725579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
1.0698
free energy = -0.116052511436E+03 energy without entropy= -0.115996145362E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 145( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1213788E-05 (-0.4567171E-06)
number of electron 57.0000064 magnetization
augmentation part 3.0725579 magnetization
free energy = -0.116052510223E+03 energy without entropy= -0.115996144142E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6064 2 -79.7720 3 -79.8003 4 -80.2480 5 -79.7124
6 -58.8582 7 -58.9190 8 -58.9312 9 -58.9430 10 -41.0991
11 -41.1131 12 -41.1241 13 -41.1897 14 -41.1409 15 -41.1640
16 -41.2284 17 -41.1445 18 -41.1905 19 -41.2923 20 -41.1158
21 -41.1864 22 -39.1545
E-fermi : -2.8482 XC(G=0): -2.5464 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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5 -16.7015 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.2026 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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38 2.0621 -0.00000
39 2.2457 -0.00000
40 2.3220 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.108 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
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-0.035 0.063 5.853 0.044 0.227 -1.921 -0.027 -0.100
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0.030 -0.016 -0.100 -0.151 -1.928 0.039 0.059 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.29731 379.70974 625.73207 -213.40368 95.50084 -16.12030
Hartree 1473.92399 1185.55906 1353.92990 -149.92911 59.91379 -25.69316
E(xc) -233.52784 -233.67995 -233.56928 -0.06277 0.22258 0.11407
Local -2872.47593 -2194.55090 -2599.36530 356.63306 -148.94562 45.16835
n-local -116.02456 -119.62127 -117.71988 -1.68893 0.84301 0.37826
augment 21.85745 22.78178 22.09365 0.50778 -0.51337 -0.24499
Kinetic 930.12019 943.56602 932.93623 7.79340 -6.92447 -3.62497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5818610 -3.9879966 -3.7150632 -0.1502603 0.0967742 -0.0227341
in kB -5.7387765 -6.3894777 -5.9521900 -0.2407437 0.1550495 -0.0364240
external PRESSURE = -6.0268147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.869E+01 0.173E+02 0.460E+01 -.904E+01 -.152E+02 -.339E+01 0.365E+00 -.206E+01 -.126E+01 0.128E-04 -.589E-05 0.140E-02
-.132E+03 -.196E+03 -.330E+02 0.152E+03 0.207E+03 0.575E+02 -.205E+02 -.114E+02 -.245E+02 -.121E-01 0.712E-02 -.161E-02
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0.293E+02 0.160E+03 0.174E+03 -.508E+02 -.169E+03 -.194E+03 0.215E+02 0.920E+01 0.209E+02 0.626E-02 -.735E-03 -.722E-02
0.190E+03 0.986E+02 0.132E+03 -.196E+03 -.117E+03 -.161E+03 0.656E+01 0.186E+02 0.293E+02 -.140E-01 -.429E-02 0.727E-02
0.866E+01 -.154E+03 0.160E+03 -.101E+02 0.158E+03 -.166E+03 0.146E+01 -.386E+01 0.562E+01 0.427E-02 0.204E-02 -.310E-02
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0.294E+02 -.617E+02 -.387E+02 -.329E+02 0.660E+02 0.394E+02 0.352E+01 -.433E+01 -.658E+00 -.110E-03 -.365E-03 0.250E-03
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-.645E+02 -.217E+02 0.375E+02 0.680E+02 0.253E+02 -.400E+02 -.352E+01 -.360E+01 0.250E+01 -.127E-03 0.110E-02 -.122E-03
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0.163E+02 -.542E+02 -.519E+02 -.145E+02 0.582E+02 0.553E+02 -.181E+01 -.396E+01 -.347E+01 -.806E-03 -.374E-04 -.286E-03
0.486E+02 0.436E+02 -.451E+02 -.509E+02 -.478E+02 0.482E+02 0.223E+01 0.416E+01 -.310E+01 -.197E-03 0.874E-03 0.112E-03
0.647E+02 -.309E+02 0.276E+02 -.688E+02 0.331E+02 -.308E+02 0.407E+01 -.225E+01 0.325E+01 -.875E-04 -.787E-03 0.662E-03
0.245E+02 0.436E+02 0.277E+02 -.246E+02 -.436E+02 -.277E+02 0.689E-01 -.168E-01 0.178E-01 -.456E-04 -.911E-04 -.105E-03
-----------------------------------------------------------------------------------------------
-.743E+01 -.322E+02 -.112E+02 0.206E-12 0.639E-13 -.192E-12 0.744E+01 0.322E+02 0.112E+02 -.228E-01 0.582E-02 -.769E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14691 6.41730 4.85215 0.014067 -0.005464 -0.047825
5.72860 7.90982 4.47995 -0.017479 -0.013731 -0.004860
5.58911 6.13055 6.39930 -0.002466 -0.017106 0.009139
5.77337 5.22738 3.87436 -0.031486 0.041041 0.024831
3.54371 6.27945 4.57412 0.017596 -0.005892 -0.015272
5.40890 8.63402 3.28617 -0.000240 -0.004775 0.002861
6.06808 7.07131 7.36294 -0.022538 -0.021148 -0.006201
7.12862 4.76186 3.97148 0.051152 -0.020375 -0.008407
2.52237 6.80461 5.42074 0.025291 0.000001 0.028950
5.76705 9.66565 3.41140 -0.011474 -0.014492 -0.001844
4.32118 8.65003 3.10770 0.015314 0.010154 0.000764
5.90406 8.18554 2.40867 0.005617 0.002108 0.015722
5.37007 7.91397 7.48557 -0.007156 0.013565 0.013778
7.05007 7.47273 7.07067 0.024747 0.004467 -0.014000
6.16276 6.54236 8.32139 0.003334 0.001497 0.004796
7.81307 5.47421 3.48386 -0.017592 -0.015277 0.016335
7.17070 3.79572 3.44816 0.010526 0.023017 -0.001027
7.42331 4.61990 5.02296 -0.008982 0.006630 -0.026656
2.89989 7.58628 6.10088 -0.015324 0.022028 0.007842
2.08850 5.99348 6.02563 -0.007075 -0.004966 0.004615
1.73595 7.24168 4.78944 -0.027079 0.005717 -0.018476
4.76741 3.91980 3.21832 0.001250 -0.006996 0.014935
-----------------------------------------------------------------------------------
total drift: -0.009595 0.007895 0.022179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0525102226 eV
energy without entropy= -115.9961441424 energy(sigma->0) = -116.03372153
d Force = 0.1639918E-04[-0.945E-05, 0.422E-04] d Energy = 0.7472878E-05 0.893E-05
d Force =-0.7238480E-01[-0.721E-01,-0.727E-01] d Ewald =-0.7238528E-01 0.475E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1903294E-03 (-0.3548730E-02)
number of electron 57.0000068 magnetization
augmentation part 3.0727961 magnetization
free energy = -0.116052701766E+03 energy without entropy= -0.115996335622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5656245E-04 (-0.6809335E-04)
number of electron 57.0000068 magnetization
augmentation part 3.0726899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
1.0792
free energy = -0.116052758328E+03 energy without entropy= -0.115996392258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 146( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.4924745E-05 (-0.1549917E-05)
number of electron 57.0000068 magnetization
augmentation part 3.0726899 magnetization
free energy = -0.116052753403E+03 energy without entropy= -0.115996387364E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -58.8579 7 -58.9174 8 -58.9317 9 -58.9432 10 -41.1037
11 -41.1149 12 -41.1301 13 -41.1865 14 -41.1376 15 -41.1632
16 -41.2341 17 -41.1468 18 -41.1921 19 -41.2928 20 -41.1191
21 -41.1861 22 -39.1562
E-fermi : -2.8517 XC(G=0): -2.5474 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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40 2.3217 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
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0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
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-0.038 0.066 5.862 0.048 0.224 -1.924 -0.029 -0.099
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0.028 -0.015 -0.099 -0.149 -1.927 0.039 0.059 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.19400 379.89022 625.62721 -213.32746 95.32568 -16.66779
Hartree 1474.07304 1185.48975 1353.85572 -149.86415 59.73144 -25.97733
E(xc) -233.53245 -233.68413 -233.57326 -0.06231 0.22176 0.11385
Local -2872.56388 -2194.61488 -2599.17807 356.50594 -148.58585 45.96494
n-local -116.04292 -119.62026 -117.73991 -1.69555 0.84593 0.35989
augment 21.85991 22.77976 22.09436 0.50773 -0.51310 -0.24159
Kinetic 930.18064 943.56787 932.97052 7.79812 -6.90931 -3.58319
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5841322 -3.9441332 -3.6959021 -0.1376838 0.1165569 -0.0312178
in kB -5.7424154 -6.3192008 -5.9214906 -0.2205939 0.1867448 -0.0500164
external PRESSURE = -5.9943689 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.873E+01 0.172E+02 0.456E+01 -.908E+01 -.152E+02 -.336E+01 0.343E+00 -.204E+01 -.122E+01 0.275E-02 0.205E-02 -.234E-02
-.131E+03 -.196E+03 -.331E+02 0.152E+03 0.207E+03 0.576E+02 -.204E+02 -.114E+02 -.245E+02 0.317E-01 -.477E-02 0.306E-02
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-.248E+02 0.681E+02 0.357E+02 0.250E+02 -.731E+02 -.384E+02 -.217E+00 0.502E+01 0.271E+01 -.469E-03 -.948E-03 0.101E-02
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0.163E+02 -.543E+02 -.518E+02 -.145E+02 0.583E+02 0.553E+02 -.181E+01 -.397E+01 -.347E+01 0.936E-03 0.703E-04 0.577E-03
0.486E+02 0.436E+02 -.452E+02 -.508E+02 -.478E+02 0.483E+02 0.222E+01 0.416E+01 -.310E+01 -.328E-03 -.117E-02 -.273E-03
0.647E+02 -.308E+02 0.276E+02 -.688E+02 0.331E+02 -.308E+02 0.407E+01 -.224E+01 0.325E+01 0.239E-03 0.101E-02 -.778E-03
0.245E+02 0.436E+02 0.276E+02 -.246E+02 -.436E+02 -.276E+02 0.686E-01 -.172E-01 0.179E-01 0.603E-03 0.238E-03 -.947E-03
-----------------------------------------------------------------------------------------------
-.754E+01 -.322E+02 -.112E+02 -.533E-13 0.213E-13 0.782E-13 0.746E+01 0.322E+02 0.113E+02 0.719E-01 -.475E-02 -.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14678 6.41720 4.85155 -0.002561 0.001446 -0.022476
5.72725 7.91001 4.47981 -0.009709 -0.012082 0.000684
5.58880 6.13019 6.39918 -0.004051 -0.014800 -0.001899
5.77313 5.22805 3.87423 -0.016442 0.021343 0.012017
3.54316 6.27897 4.57439 0.018315 -0.003870 -0.012209
5.40941 8.63440 3.28591 0.002899 -0.004907 0.010570
6.06805 7.07066 7.36289 -0.016277 -0.020870 -0.006592
7.12875 4.76254 3.97108 0.039516 -0.010328 -0.006184
2.52180 6.80467 5.42106 0.026599 0.003612 0.014776
5.76774 9.66557 3.41178 -0.010000 -0.007138 -0.001852
4.32236 8.65059 3.10589 0.002853 0.011675 -0.000089
5.90529 8.18605 2.40943 0.013109 -0.003323 0.003743
5.37005 7.91336 7.48601 -0.006628 0.011744 0.014608
7.05011 7.47238 7.07043 0.019266 0.001854 -0.013021
6.16338 6.54119 8.32109 0.001940 0.003822 0.002883
7.81277 5.47561 3.48450 -0.013247 -0.010717 0.013670
7.17179 3.79712 3.44714 0.006270 0.015796 -0.006958
7.42276 4.61968 5.02234 -0.005495 0.006832 -0.018789
2.89920 7.58716 6.10023 -0.014864 0.023212 0.007524
2.08864 5.99414 6.02681 -0.009836 -0.010213 0.007653
1.73493 7.24061 4.78919 -0.022275 0.003665 -0.012748
4.76755 3.91751 3.22091 0.000617 -0.006753 0.014690
-----------------------------------------------------------------------------------
total drift: -0.008583 0.010623 0.023615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0527534035 eV
energy without entropy= -115.9963873635 energy(sigma->0) = -116.03396472
d Force = 0.2424962E-03[ 0.206E-03, 0.279E-03] d Energy = 0.2431809E-03-0.685E-06
d Force = 0.2766950E-01[ 0.286E-01, 0.267E-01] d Ewald = 0.2767013E-01-0.631E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000243 1 .order -0.000242 -0.000279 -0.000206
(g-gl).g = 0.895E-03 g.g = 0.950E-03 gl.gl = 0.708E-03
g(Force) = 0.950E-03 g(Stress)= 0.000E+00 ortho = 0.446E-04
gamma = 1.26403
trial = 0.27724
opt step = 1.05926 (harmonic = 1.05926) maximal distance =0.00989685
next E = -116.053043 (d E = -0.00053)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1176089E-03 (-0.2782517E-01)
number of electron 57.0000079 magnetization
augmentation part 3.0734741 magnetization
free energy = -0.116052640719E+03 energy without entropy= -0.115996274490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4149910E-03 (-0.5133838E-03)
number of electron 57.0000079 magnetization
augmentation part 3.0731974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
1.1216
free energy = -0.116053055710E+03 energy without entropy= -0.115996689690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3332719E-04 (-0.1333312E-04)
number of electron 57.0000079 magnetization
augmentation part 3.0732441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
0.9729 2.3139
free energy = -0.116053022383E+03 energy without entropy= -0.115996656474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 147( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6800194E-05 (-0.8450364E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0732441 magnetization
free energy = -0.116053015583E+03 energy without entropy= -0.115996649683E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6006 2 -79.7769 3 -79.7877 4 -80.2508 5 -79.7001
6 -58.8503 7 -58.9156 8 -58.9346 9 -58.9386 10 -41.1081
11 -41.1243 12 -41.1406 13 -41.1826 14 -41.1292 15 -41.1568
16 -41.2452 17 -41.1616 18 -41.2034 19 -41.2911 20 -41.1215
21 -41.1783 22 -39.1623
E-fermi : -2.8630 XC(G=0): -2.5502 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4457 2.00000
3 -24.2584 2.00000
4 -24.2031 2.00000
5 -16.7039 2.00000
6 -16.1214 2.00000
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8 -15.8972 2.00000
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10 -11.4012 2.00000
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12 -11.1977 2.00000
13 -10.3250 2.00000
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36 1.2300 -0.00000
37 1.8612 -0.00000
38 1.8961 -0.00000
39 2.0738 -0.00000
40 2.1607 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4462 2.00000
3 -24.2588 2.00000
4 -24.2036 2.00000
5 -16.7036 2.00000
6 -16.1214 2.00000
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24 -6.6116 2.00000
25 -6.3903 2.00000
26 -6.2109 2.00000
27 -6.0536 2.00000
28 -5.6908 2.00000
29 -2.8603 0.97741
30 0.0183 -0.00000
31 0.2089 -0.00000
32 0.7658 -0.00000
33 1.0783 -0.00000
34 1.3096 -0.00000
35 1.3692 -0.00000
36 1.4140 -0.00000
37 1.6075 -0.00000
38 1.6416 -0.00000
39 1.7820 -0.00000
40 2.1420 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4462 2.00000
3 -24.2588 2.00000
4 -24.2036 2.00000
5 -16.7039 2.00000
6 -16.1219 2.00000
7 -16.0094 2.00000
8 -15.8975 2.00000
9 -12.6004 2.00000
10 -11.4020 2.00000
11 -11.2405 2.00000
12 -11.1980 2.00000
13 -10.3238 2.00000
14 -10.2617 2.00000
15 -10.1152 2.00000
16 -10.0845 2.00000
17 -10.0212 2.00000
18 -9.7950 2.00000
19 -9.6983 2.00000
20 -9.6363 2.00000
21 -7.6105 2.00000
22 -7.1528 2.00000
23 -6.8866 2.00000
24 -6.6122 2.00000
25 -6.3892 2.00000
26 -6.2098 2.00000
27 -6.0538 2.00000
28 -5.6887 2.00000
29 -2.8660 1.02575
30 -0.0803 -0.00000
31 0.3182 -0.00000
32 0.8686 -0.00000
33 0.9303 -0.00000
34 1.1961 -0.00000
35 1.2235 -0.00000
36 1.4820 -0.00000
37 1.5770 -0.00000
38 1.6860 -0.00000
39 1.9085 -0.00000
40 2.2705 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4462 2.00000
3 -24.2589 2.00000
4 -24.2036 2.00000
5 -16.7039 2.00000
6 -16.1211 2.00000
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8 -15.8974 2.00000
9 -12.5996 2.00000
10 -11.4015 2.00000
11 -11.2412 2.00000
12 -11.1995 2.00000
13 -10.3256 2.00000
14 -10.2631 2.00000
15 -10.1090 2.00000
16 -10.0849 2.00000
17 -10.0215 2.00000
18 -9.7953 2.00000
19 -9.6980 2.00000
20 -9.6371 2.00000
21 -7.6120 2.00000
22 -7.1517 2.00000
23 -6.8875 2.00000
24 -6.6121 2.00000
25 -6.3893 2.00000
26 -6.2103 2.00000
27 -6.0544 2.00000
28 -5.6880 2.00000
29 -2.8590 0.96645
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31 0.1551 -0.00000
32 0.8548 -0.00000
33 1.1573 -0.00000
34 1.2175 -0.00000
35 1.3076 -0.00000
36 1.4202 -0.00000
37 1.4900 -0.00000
38 1.6860 -0.00000
39 1.8627 -0.00000
40 2.2091 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4461 2.00000
3 -24.2589 2.00000
4 -24.2035 2.00000
5 -16.7034 2.00000
6 -16.1216 2.00000
7 -16.0094 2.00000
8 -15.8987 2.00000
9 -12.5996 2.00000
10 -11.4014 2.00000
11 -11.2406 2.00000
12 -11.1973 2.00000
13 -10.3251 2.00000
14 -10.2622 2.00000
15 -10.1156 2.00000
16 -10.0838 2.00000
17 -10.0194 2.00000
18 -9.7946 2.00000
19 -9.7013 2.00000
20 -9.6360 2.00000
21 -7.6119 2.00000
22 -7.1510 2.00000
23 -6.8850 2.00000
24 -6.6117 2.00000
25 -6.3906 2.00000
26 -6.2091 2.00000
27 -6.0538 2.00000
28 -5.6907 2.00000
29 -2.8672 1.03622
30 0.2015 -0.00000
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34 1.0931 -0.00000
35 1.2929 -0.00000
36 1.4707 -0.00000
37 1.6557 -0.00000
38 1.8538 -0.00000
39 1.9086 -0.00000
40 2.0394 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4461 2.00000
3 -24.2588 2.00000
4 -24.2036 2.00000
5 -16.7038 2.00000
6 -16.1214 2.00000
7 -16.0102 2.00000
8 -15.8974 2.00000
9 -12.5997 2.00000
10 -11.4019 2.00000
11 -11.2412 2.00000
12 -11.1990 2.00000
13 -10.3240 2.00000
14 -10.2628 2.00000
15 -10.1115 2.00000
16 -10.0850 2.00000
17 -10.0213 2.00000
18 -9.7957 2.00000
19 -9.6981 2.00000
20 -9.6365 2.00000
21 -7.6103 2.00000
22 -7.1526 2.00000
23 -6.8871 2.00000
24 -6.6122 2.00000
25 -6.3893 2.00000
26 -6.2083 2.00000
27 -6.0543 2.00000
28 -5.6878 2.00000
29 -2.8659 1.02450
30 0.1245 -0.00000
31 0.2500 -0.00000
32 0.5621 -0.00000
33 0.7598 -0.00000
34 1.0778 -0.00000
35 1.3961 -0.00000
36 1.5232 -0.00000
37 1.7359 -0.00000
38 1.7903 -0.00000
39 1.9182 -0.00000
40 2.1167 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4461 2.00000
3 -24.2588 2.00000
4 -24.2036 2.00000
5 -16.7034 2.00000
6 -16.1208 2.00000
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8 -15.8986 2.00000
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12 -11.1988 2.00000
13 -10.3269 2.00000
14 -10.2638 2.00000
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18 -9.7950 2.00000
19 -9.7010 2.00000
20 -9.6367 2.00000
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23 -6.8859 2.00000
24 -6.6119 2.00000
25 -6.3905 2.00000
26 -6.2097 2.00000
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29 -2.8603 0.97776
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34 1.0602 -0.00000
35 1.4125 -0.00000
36 1.5824 -0.00000
37 1.7963 -0.00000
38 1.8400 -0.00000
39 1.9860 -0.00000
40 2.1822 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2172 2.00000
2 -24.4458 2.00000
3 -24.2584 2.00000
4 -24.2032 2.00000
5 -16.7031 2.00000
6 -16.1209 2.00000
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14 -10.2631 2.00000
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16 -10.0840 2.00000
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19 -9.7006 2.00000
20 -9.6359 2.00000
21 -7.6115 2.00000
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23 -6.8848 2.00000
24 -6.6112 2.00000
25 -6.3898 2.00000
26 -6.2071 2.00000
27 -6.0535 2.00000
28 -5.6891 2.00000
29 -2.8666 1.03092
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36 1.2224 -0.00000
37 1.3505 -0.00000
38 2.0608 -0.00000
39 2.2458 -0.00000
40 2.3214 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.002
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.002 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.889 -6.852 -0.043 0.074 -0.066 0.011 -0.032 0.023
-6.852 3.827 0.068 -0.029 0.036 -0.016 0.015 -0.012
-0.043 0.068 5.887 0.059 0.217 -1.934 -0.033 -0.096
0.074 -0.029 0.059 5.841 0.332 -0.033 -1.916 -0.142
-0.066 0.036 0.217 0.332 5.915 -0.096 -0.142 -1.924
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-0.032 0.015 -0.033 -1.916 -0.142 0.014 0.653 0.056
0.023 -0.012 -0.096 -0.142 -1.924 0.038 0.056 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.90173 380.39319 625.32846 -213.11355 94.83088 -18.21542
Hartree 1474.45900 1185.32430 1353.61368 -149.68593 59.23497 -26.75397
E(xc) -233.54830 -233.69778 -233.58699 -0.06106 0.21933 0.11321
Local -2872.77931 -2194.81487 -2598.60435 356.14568 -147.58428 48.18176
n-local -116.08740 -119.61123 -117.78990 -1.71462 0.86042 0.31299
augment 21.86922 22.77672 22.09878 0.50778 -0.51180 -0.23201
Kinetic 930.32360 943.55782 933.05546 7.81500 -6.87288 -3.47385
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6139216 -3.8243171 -3.6373254 -0.1066826 0.1766363 -0.0672983
in kB -5.7901433 -6.1272341 -5.8276403 -0.1709245 0.2830027 -0.1078239
external PRESSURE = -5.9150059 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.886E+01 0.171E+02 0.443E+01 -.920E+01 -.150E+02 -.326E+01 0.277E+00 -.200E+01 -.111E+01 0.716E-02 -.624E-02 -.599E-02
-.130E+03 -.196E+03 -.335E+02 0.151E+03 0.207E+03 0.581E+02 -.202E+02 -.115E+02 -.246E+02 -.826E-02 0.283E-02 -.177E-01
-.183E+02 0.163E+03 -.188E+03 0.145E+02 -.195E+03 0.195E+03 0.383E+01 0.323E+02 -.684E+01 0.271E-02 -.956E-02 -.162E-02
0.290E+02 0.161E+03 0.174E+03 -.504E+02 -.170E+03 -.195E+03 0.214E+02 0.929E+01 0.209E+02 0.310E-02 0.115E-01 -.514E-02
0.190E+03 0.989E+02 0.132E+03 -.197E+03 -.118E+03 -.161E+03 0.658E+01 0.186E+02 0.292E+02 0.212E-02 -.794E-02 -.540E-02
0.820E+01 -.154E+03 0.160E+03 -.962E+01 0.158E+03 -.165E+03 0.143E+01 -.388E+01 0.564E+01 0.425E-02 0.217E-02 -.881E-02
-.763E+02 -.902E+02 -.185E+03 0.788E+02 0.946E+02 0.190E+03 -.250E+01 -.446E+01 -.487E+01 0.205E-02 -.499E-02 0.103E-02
-.184E+03 0.114E+03 0.384E+02 0.191E+03 -.117E+03 -.381E+02 -.695E+01 0.288E+01 -.360E+00 -.994E-04 0.473E-02 -.413E-02
0.191E+03 -.478E+02 -.859E+02 -.196E+03 0.499E+02 0.897E+02 0.531E+01 -.208E+01 -.385E+01 -.479E-02 -.523E-03 0.186E-02
-.206E+02 -.746E+02 0.110E+02 0.224E+02 0.800E+02 -.103E+02 -.185E+01 -.537E+01 -.646E+00 -.768E-05 -.209E-02 -.176E-02
0.628E+02 -.299E+02 0.365E+02 -.684E+02 0.301E+02 -.375E+02 0.555E+01 -.117E+00 0.983E+00 0.285E-02 0.131E-03 -.762E-03
-.297E+02 0.108E+00 0.718E+02 0.323E+02 -.238E+01 -.763E+02 -.253E+01 0.225E+01 0.448E+01 -.677E-03 0.112E-02 0.135E-02
0.294E+02 -.616E+02 -.388E+02 -.329E+02 0.659E+02 0.395E+02 0.351E+01 -.433E+01 -.666E+00 -.332E-03 0.512E-03 0.526E-03
-.700E+02 -.347E+02 -.141E+02 0.750E+02 0.368E+02 0.127E+02 -.501E+01 -.209E+01 0.148E+01 0.148E-02 -.288E-03 -.264E-03
-.147E+02 0.219E+02 -.724E+02 0.152E+02 -.246E+02 0.773E+02 -.503E+00 0.274E+01 -.496E+01 0.316E-03 -.111E-02 0.116E-02
-.645E+02 -.220E+02 0.374E+02 0.681E+02 0.256E+02 -.399E+02 -.353E+01 -.362E+01 0.249E+01 -.103E-02 -.864E-03 -.109E-03
-.249E+02 0.680E+02 0.358E+02 0.252E+02 -.730E+02 -.386E+02 -.234E+00 0.503E+01 0.273E+01 0.272E-03 0.124E-02 -.201E-03
-.466E+02 0.329E+02 -.519E+02 0.481E+02 -.337E+02 0.573E+02 -.152E+01 0.789E+00 -.542E+01 0.106E-03 0.660E-03 -.175E-02
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0.485E+02 0.435E+02 -.454E+02 -.508E+02 -.477E+02 0.485E+02 0.222E+01 0.416E+01 -.312E+01 -.112E-02 -.722E-03 0.382E-03
0.647E+02 -.306E+02 0.276E+02 -.688E+02 0.328E+02 -.309E+02 0.406E+01 -.222E+01 0.325E+01 -.149E-02 0.379E-03 -.572E-03
0.244E+02 0.436E+02 0.273E+02 -.245E+02 -.436E+02 -.273E+02 0.681E-01 -.180E-01 0.174E-01 0.882E-03 0.927E-03 -.117E-02
-----------------------------------------------------------------------------------------------
-.759E+01 -.324E+02 -.113E+02 0.135E-12 -.142E-13 -.195E-12 0.759E+01 0.324E+02 0.113E+02 0.912E-02 -.773E-02 -.481E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14639 6.41692 4.84988 -0.059402 0.021578 0.048897
5.72346 7.91054 4.47941 0.018207 -0.011163 0.018832
5.58791 6.12918 6.39884 -0.005528 -0.003349 -0.032440
5.77246 5.22993 3.87386 0.027513 -0.039548 -0.031203
3.54158 6.27761 4.57516 0.029050 0.005071 -0.002196
5.41083 8.63547 3.28519 0.001877 -0.008702 0.035662
6.06796 7.06884 7.36273 -0.000526 -0.013723 -0.007669
7.12914 4.76444 3.96994 0.005062 0.011775 -0.000484
2.52021 6.80484 5.42196 0.036717 0.012648 -0.024673
5.76970 9.66536 3.41286 -0.005123 0.020972 0.000480
4.32568 8.65216 3.10081 -0.037023 0.015475 -0.001735
5.90876 8.18748 2.41158 0.037061 -0.023497 -0.036288
5.37001 7.91163 7.48726 -0.003971 0.005724 0.017208
7.05021 7.47141 7.06977 0.002436 -0.004165 -0.009352
6.16511 6.53788 8.32025 -0.002403 0.012060 -0.002335
7.81192 5.47956 3.48629 0.000944 0.003460 0.005550
7.17487 3.80106 3.44427 -0.005875 -0.004881 -0.023034
7.42121 4.61907 5.02057 0.003714 0.006112 0.004379
2.89724 7.58965 6.09839 -0.012975 0.027324 0.006198
2.08905 5.99599 6.03013 -0.018301 -0.026144 0.017866
1.73204 7.23758 4.78848 -0.010198 -0.001335 0.001923
4.76795 3.91104 3.22822 -0.001256 -0.005692 0.014416
-----------------------------------------------------------------------------------
total drift: 0.008907 0.011176 0.023030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0530155829 eV
energy without entropy= -115.9966496826 energy(sigma->0) = -116.03422695
d Force = 0.2221584E-03[-0.137E-03, 0.581E-03] d Energy = 0.2621794E-03-0.400E-04
d Force = 0.8805352E-01[ 0.954E-01, 0.807E-01] d Ewald = 0.8805184E-01 0.168E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2384151E-04 (-0.9970207E-03)
number of electron 57.0000077 magnetization
augmentation part 3.0731219 magnetization
free energy = -0.116052998542E+03 energy without entropy= -0.115996632680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1437716E-04 (-0.1754019E-04)
number of electron 57.0000077 magnetization
augmentation part 3.0731692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
1.0833
free energy = -0.116053012919E+03 energy without entropy= -0.115996647024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 148( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.8131765E-06 (-0.5086181E-06)
number of electron 57.0000077 magnetization
augmentation part 3.0731692 magnetization
free energy = -0.116053012106E+03 energy without entropy= -0.115996646195E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6010 2 -79.7735 3 -79.7895 4 -80.2530 5 -79.6991
6 -58.8542 7 -58.9147 8 -58.9357 9 -58.9376 10 -41.1067
11 -41.1227 12 -41.1385 13 -41.1828 14 -41.1301 15 -41.1570
16 -41.2441 17 -41.1604 18 -41.2028 19 -41.2894 20 -41.1190
21 -41.1776 22 -39.1614
E-fermi : -2.8613 XC(G=0): -2.5486 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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40 2.3220 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.002
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
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0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
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total augmentation occupancy for first ion, spin component: 1
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0.024 -0.012 -0.096 -0.143 -1.925 0.038 0.056 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 779.95750 380.29809 625.38570 -213.15416 94.92520 -17.92028
Hartree 1474.37759 1185.35879 1353.66044 -149.72695 59.32942 -26.60709
E(xc) -233.54590 -233.69571 -233.58499 -0.06134 0.21985 0.11334
Local -2872.73184 -2194.78084 -2598.71470 356.22326 -147.77442 47.75976
n-local -116.07711 -119.61312 -117.77989 -1.71007 0.85607 0.32213
augment 21.86708 22.77709 22.09755 0.50787 -0.51190 -0.23389
Kinetic 930.29473 943.56120 933.03984 7.81344 -6.87904 -3.49520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6104197 -3.8469725 -3.6485099 -0.1079679 0.1651832 -0.0612512
in kB -5.7845325 -6.1635321 -5.8455599 -0.1729837 0.2646527 -0.0981353
external PRESSURE = -5.9312082 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.884E+01 0.171E+02 0.445E+01 -.918E+01 -.151E+02 -.328E+01 0.292E+00 -.201E+01 -.113E+01 0.854E-03 -.118E-02 -.822E-03
-.131E+03 -.196E+03 -.334E+02 0.151E+03 0.207E+03 0.580E+02 -.203E+02 -.115E+02 -.246E+02 -.129E-01 0.871E-03 -.309E-02
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0.190E+03 0.989E+02 0.132E+03 -.197E+03 -.117E+03 -.161E+03 0.657E+01 0.186E+02 0.292E+02 -.656E-02 -.619E-02 0.143E-02
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-.249E+02 0.680E+02 0.358E+02 0.251E+02 -.731E+02 -.385E+02 -.231E+00 0.503E+01 0.273E+01 0.514E-03 0.573E-03 -.910E-03
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0.485E+02 0.435E+02 -.453E+02 -.508E+02 -.477E+02 0.485E+02 0.222E+01 0.416E+01 -.312E+01 -.169E-03 0.400E-03 0.158E-03
0.647E+02 -.307E+02 0.276E+02 -.688E+02 0.329E+02 -.309E+02 0.406E+01 -.222E+01 0.325E+01 -.560E-03 -.499E-03 -.227E-04
0.244E+02 0.436E+02 0.274E+02 -.245E+02 -.436E+02 -.274E+02 0.682E-01 -.178E-01 0.172E-01 0.969E-05 -.711E-04 -.257E-03
-----------------------------------------------------------------------------------------------
-.755E+01 -.323E+02 -.113E+02 -.178E-13 0.355E-13 -.746E-13 0.756E+01 0.324E+02 0.113E+02 -.175E-01 -.177E-02 -.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14647 6.41697 4.85020 -0.049721 0.017882 0.036495
5.72418 7.91044 4.47948 0.003038 -0.010048 0.013487
5.58808 6.12938 6.39890 -0.005920 -0.008590 -0.026354
5.77259 5.22958 3.87393 0.019606 -0.023019 -0.022783
3.54188 6.27787 4.57501 0.025537 -0.000126 -0.004043
5.41056 8.63526 3.28532 0.003754 -0.006981 0.029648
6.06797 7.06919 7.36276 -0.002956 -0.015892 -0.007528
7.12907 4.76408 3.97016 0.011472 0.007099 -0.001414
2.52051 6.80481 5.42179 0.035236 0.010776 -0.016573
5.76933 9.66540 3.41266 -0.005202 0.015560 -0.000155
4.32505 8.65186 3.10177 -0.027815 0.014983 -0.001722
5.90810 8.18721 2.41117 0.033377 -0.019208 -0.028600
5.37002 7.91196 7.48703 -0.003588 0.006536 0.016702
7.05019 7.47160 7.06990 0.006278 -0.003092 -0.009894
6.16478 6.53851 8.32041 -0.000728 0.010382 -0.001310
7.81209 5.47880 3.48595 -0.000944 0.000845 0.007266
7.17429 3.80031 3.44482 -0.002739 -0.000360 -0.019681
7.42151 4.61919 5.02091 0.002504 0.006302 -0.000457
2.89762 7.58918 6.09874 -0.012402 0.026982 0.006897
2.08897 5.99564 6.02950 -0.016267 -0.023556 0.016566
1.73259 7.23816 4.78862 -0.012251 -0.000233 -0.001116
4.76788 3.91227 3.22683 -0.000269 -0.006242 0.014566
-----------------------------------------------------------------------------------
total drift: -0.010985 0.010464 0.021246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0530121056 eV
energy without entropy= -115.9966461951 energy(sigma->0) = -116.03422347
d Force = 0.5190299E-05[-0.157E-04, 0.260E-04] d Energy =-0.3477327E-05 0.867E-05
d Force =-0.1791027E-01[-0.176E-01,-0.182E-01] d Ewald =-0.1791026E-01-0.112E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2088948E-03 (-0.6713013E-02)
number of electron 57.0000083 magnetization
augmentation part 3.0730885 magnetization
free energy = -0.116053221814E+03 energy without entropy= -0.115996855991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9571260E-04 (-0.1204919E-03)
number of electron 57.0000083 magnetization
augmentation part 3.0732511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
1.1231
free energy = -0.116053317526E+03 energy without entropy= -0.115996951762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 149( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7696582E-05 (-0.4885670E-05)
number of electron 57.0000083 magnetization
augmentation part 3.0732511 magnetization
free energy = -0.116053309830E+03 energy without entropy= -0.115996944065E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -58.8553 7 -58.9147 8 -58.9331 9 -58.9421 10 -41.1094
11 -41.1188 12 -41.1342 13 -41.1759 14 -41.1235 15 -41.1577
16 -41.2526 17 -41.1597 18 -41.2036 19 -41.2905 20 -41.1118
21 -41.1729 22 -39.1605
E-fermi : -2.8628 XC(G=0): -2.5478 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.002
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
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0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.139 0.003
0.002 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
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0.027 -0.014 -0.098 -0.145 -1.929 0.039 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.28573 380.19249 625.17734 -212.93642 94.45311 -18.36710
Hartree 1474.61884 1185.34143 1353.44467 -149.66557 59.10525 -26.97182
E(xc) -233.54462 -233.69206 -233.58200 -0.06167 0.21981 0.11180
Local -2873.32373 -2194.65997 -2598.28708 355.97638 -147.10365 48.56219
n-local -116.04424 -119.60805 -117.77670 -1.70133 0.84294 0.32311
augment 21.86785 22.77743 22.09963 0.50644 -0.51011 -0.23195
Kinetic 930.28564 943.52351 933.01468 7.80602 -6.86660 -3.45585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6069915 -3.8776910 -3.6619379 -0.0761435 0.1407487 -0.0296232
in kB -5.7790401 -6.2127486 -5.8670739 -0.1219955 0.2255043 -0.0474617
external PRESSURE = -5.9529542 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.881E+01 0.171E+02 0.452E+01 -.917E+01 -.151E+02 -.334E+01 0.334E+00 -.203E+01 -.115E+01 -.511E-04 0.547E-02 -.132E-02
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0.163E+02 -.545E+02 -.516E+02 -.145E+02 0.585E+02 0.550E+02 -.181E+01 -.398E+01 -.345E+01 0.134E-02 -.683E-03 0.571E-03
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0.244E+02 0.437E+02 0.272E+02 -.245E+02 -.437E+02 -.272E+02 0.680E-01 -.182E-01 0.175E-01 -.512E-03 0.290E-03 -.124E-02
-----------------------------------------------------------------------------------------------
-.766E+01 -.324E+02 -.113E+02 -.249E-13 0.355E-13 0.782E-13 0.761E+01 0.324E+02 0.112E+02 0.395E-01 0.319E-01 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14531 6.41719 4.85010 -0.018220 -0.001872 0.025422
5.72240 7.91051 4.47955 0.013682 -0.004473 0.021732
5.58753 6.12872 6.39823 -0.002315 -0.001332 -0.012981
5.77265 5.23004 3.87330 0.011866 -0.018005 -0.018021
3.54161 6.27721 4.57530 -0.005497 0.006415 0.000063
5.41132 8.63564 3.28555 0.003546 -0.012091 0.002847
6.06787 7.06799 7.36254 0.004356 0.001181 -0.011044
7.12948 4.76514 3.96958 -0.007949 0.004190 -0.001202
2.52042 6.80510 5.42190 0.001960 -0.004959 -0.014004
5.77018 9.66560 3.41318 -0.004068 0.017727 0.002478
4.32612 8.65292 3.09927 -0.024938 0.013871 0.001586
5.91043 8.18753 2.41166 0.026113 -0.013271 -0.016150
5.36993 7.91125 7.48796 0.002710 -0.005223 0.013636
7.05036 7.47106 7.06939 -0.008084 -0.009975 -0.007594
6.16561 6.53711 8.31998 -0.002961 0.007433 -0.002371
7.81166 5.48073 3.48696 0.011542 0.012401 -0.000059
7.17572 3.80222 3.44304 -0.004071 -0.003533 -0.021678
7.42081 4.61901 5.02005 0.008392 0.004822 0.010422
2.89643 7.59091 6.09799 -0.008546 0.023485 0.000980
2.08885 5.99608 6.03144 -0.002961 -0.005039 0.001427
1.73095 7.23669 4.78825 0.005338 -0.006893 0.009367
4.76807 3.90901 3.23066 0.000105 -0.004859 0.015144
-----------------------------------------------------------------------------------
total drift: -0.003151 0.011815 0.021403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0533098296 eV
energy without entropy= -115.9969440652 energy(sigma->0) = -116.03452124
d Force = 0.2917185E-03[ 0.203E-03, 0.380E-03] d Energy = 0.2977240E-03-0.601E-05
d Force =-0.1427461E-01[-0.122E-01,-0.163E-01] d Ewald =-0.1427398E-01-0.626E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000298 1 .order -0.000292 -0.000380 -0.000203
(g-gl).g = 0.892E-03 g.g = 0.843E-03 gl.gl = 0.950E-03
g(Force) = 0.843E-03 g(Stress)= 0.000E+00 ortho = 0.105E-03
gamma = 0.93871
trial = 0.40386
opt step = 0.86587 (harmonic = 0.86587) maximal distance =0.00820262
next E = -116.053420 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2069126E-04 (-0.8647343E-02)
number of electron 57.0000089 magnetization
augmentation part 3.0731059 magnetization
free energy = -0.116053338217E+03 energy without entropy= -0.115996972512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1124793E-03 (-0.1464218E-03)
number of electron 57.0000089 magnetization
augmentation part 3.0732996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
1.2113
free energy = -0.116053450697E+03 energy without entropy= -0.115997085063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 150( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7879512E-05 (-0.6544205E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0732996 magnetization
free energy = -0.116053442817E+03 energy without entropy= -0.115997077192E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5988 2 -79.7769 3 -79.7912 4 -80.2421 5 -79.7092
6 -58.8566 7 -58.9165 8 -58.9293 9 -58.9473 10 -41.1100
11 -41.1168 12 -41.1280 13 -41.1715 14 -41.1179 15 -41.1580
16 -41.2583 17 -41.1598 18 -41.2053 19 -41.2924 20 -41.1040
21 -41.1676 22 -39.1588
E-fermi : -2.8640 XC(G=0): -2.5483 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2652 2.00000
4 -24.2099 2.00000
5 -16.7032 2.00000
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10 -11.4022 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2656 2.00000
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25 -6.3884 2.00000
26 -6.2117 2.00000
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32 0.7679 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4410 2.00000
3 -24.2656 2.00000
4 -24.2104 2.00000
5 -16.7032 2.00000
6 -16.1199 2.00000
7 -16.0080 2.00000
8 -15.8966 2.00000
9 -12.6005 2.00000
10 -11.4030 2.00000
11 -11.2421 2.00000
12 -11.1989 2.00000
13 -10.3214 2.00000
14 -10.2594 2.00000
15 -10.1160 2.00000
16 -10.0801 2.00000
17 -10.0190 2.00000
18 -9.7910 2.00000
19 -9.6959 2.00000
20 -9.6367 2.00000
21 -7.6045 2.00000
22 -7.1553 2.00000
23 -6.8841 2.00000
24 -6.6155 2.00000
25 -6.3873 2.00000
26 -6.2106 2.00000
27 -6.0571 2.00000
28 -5.6900 2.00000
29 -2.8670 1.02593
30 -0.0814 -0.00000
31 0.3222 -0.00000
32 0.8693 -0.00000
33 0.9293 -0.00000
34 1.1974 -0.00000
35 1.2227 -0.00000
36 1.4823 -0.00000
37 1.5791 -0.00000
38 1.6886 -0.00000
39 1.9121 -0.00000
40 2.2711 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4410 2.00000
3 -24.2657 2.00000
4 -24.2105 2.00000
5 -16.7032 2.00000
6 -16.1192 2.00000
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10 -11.4025 2.00000
11 -11.2429 2.00000
12 -11.2004 2.00000
13 -10.3231 2.00000
14 -10.2609 2.00000
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22 -7.1542 2.00000
23 -6.8850 2.00000
24 -6.6154 2.00000
25 -6.3874 2.00000
26 -6.2111 2.00000
27 -6.0577 2.00000
28 -5.6894 2.00000
29 -2.8600 0.96628
30 -0.0300 -0.00000
31 0.1564 -0.00000
32 0.8565 -0.00000
33 1.1592 -0.00000
34 1.2179 -0.00000
35 1.3090 -0.00000
36 1.4200 -0.00000
37 1.4904 -0.00000
38 1.6891 -0.00000
39 1.8636 -0.00000
40 2.2087 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4410 2.00000
3 -24.2657 2.00000
4 -24.2103 2.00000
5 -16.7027 2.00000
6 -16.1197 2.00000
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8 -15.8978 2.00000
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24 -6.6150 2.00000
25 -6.3887 2.00000
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28 -5.6920 2.00000
29 -2.8683 1.03636
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33 0.7708 -0.00000
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35 1.2919 -0.00000
36 1.4694 -0.00000
37 1.6561 -0.00000
38 1.8556 -0.00000
39 1.9092 -0.00000
40 2.0411 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4409 2.00000
3 -24.2656 2.00000
4 -24.2104 2.00000
5 -16.7030 2.00000
6 -16.1195 2.00000
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8 -15.8965 2.00000
9 -12.5998 2.00000
10 -11.4029 2.00000
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12 -11.1999 2.00000
13 -10.3214 2.00000
14 -10.2605 2.00000
15 -10.1124 2.00000
16 -10.0805 2.00000
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20 -9.6368 2.00000
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24 -6.6155 2.00000
25 -6.3874 2.00000
26 -6.2090 2.00000
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28 -5.6892 2.00000
29 -2.8669 1.02452
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35 1.3972 -0.00000
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39 1.9186 -0.00000
40 2.1168 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4410 2.00000
3 -24.2656 2.00000
4 -24.2104 2.00000
5 -16.7026 2.00000
6 -16.1189 2.00000
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12 -11.1996 2.00000
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19 -9.6986 2.00000
20 -9.6371 2.00000
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24 -6.6152 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4407 2.00000
3 -24.2652 2.00000
4 -24.2100 2.00000
5 -16.7023 2.00000
6 -16.1190 2.00000
7 -16.0086 2.00000
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10 -11.4018 2.00000
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23 -6.8824 2.00000
24 -6.6145 2.00000
25 -6.3879 2.00000
26 -6.2079 2.00000
27 -6.0568 2.00000
28 -5.6904 2.00000
29 -2.8676 1.03091
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38 2.0619 -0.00000
39 2.2481 -0.00000
40 2.3226 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.009 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.912 -6.866 -0.032 0.086 -0.085 0.007 -0.037 0.031
-6.866 3.835 0.061 -0.036 0.047 -0.014 0.018 -0.016
-0.032 0.061 5.884 0.045 0.226 -1.933 -0.028 -0.099
0.086 -0.036 0.045 5.843 0.342 -0.028 -1.916 -0.146
-0.085 0.047 0.226 0.342 5.941 -0.099 -0.145 -1.934
0.007 -0.014 -1.933 -0.028 -0.099 0.659 0.012 0.039
-0.037 0.018 -0.028 -1.916 -0.145 0.012 0.653 0.058
0.031 -0.016 -0.099 -0.146 -1.934 0.039 0.058 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 780.65973 380.07112 624.93603 -212.68582 93.91180 -18.88020
Hartree 1474.88524 1185.32782 1353.19569 -149.59579 58.84936 -27.38008
E(xc) -233.54280 -233.68722 -233.57804 -0.06197 0.21968 0.11014
Local -2873.99139 -2194.52890 -2597.79104 355.69255 -146.33489 49.47174
n-local -116.00474 -119.60384 -117.77459 -1.69018 0.82761 0.32503
augment 21.86873 22.77781 22.10198 0.50496 -0.50795 -0.22969
Kinetic 930.27009 943.48141 932.98663 7.79967 -6.85374 -3.41371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6076028 -3.9142589 -3.6757911 -0.0365735 0.1118696 0.0032200
in kB -5.7800193 -6.2713368 -5.8892692 -0.0585972 0.1792350 0.0051590
external PRESSURE = -5.9802085 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.878E+01 0.171E+02 0.459E+01 -.915E+01 -.151E+02 -.341E+01 0.383E+00 -.205E+01 -.116E+01 -.821E-04 0.708E-02 -.115E-02
-.130E+03 -.196E+03 -.337E+02 0.150E+03 0.207E+03 0.584E+02 -.202E+02 -.114E+02 -.246E+02 0.336E-01 0.325E-02 0.264E-02
-.184E+02 0.163E+03 -.188E+03 0.146E+02 -.195E+03 0.195E+03 0.379E+01 0.323E+02 -.681E+01 0.105E-01 0.197E-01 0.178E-01
0.290E+02 0.160E+03 0.174E+03 -.504E+02 -.170E+03 -.195E+03 0.214E+02 0.926E+01 0.209E+02 -.926E-03 0.318E-03 0.105E-01
0.190E+03 0.993E+02 0.132E+03 -.197E+03 -.118E+03 -.161E+03 0.663E+01 0.187E+02 0.292E+02 0.228E-02 0.141E-01 -.114E-01
0.789E+01 -.154E+03 0.160E+03 -.929E+01 0.158E+03 -.166E+03 0.141E+01 -.390E+01 0.562E+01 -.726E-02 -.746E-02 0.541E-02
-.764E+02 -.900E+02 -.185E+03 0.789E+02 0.944E+02 0.190E+03 -.250E+01 -.444E+01 -.488E+01 0.196E-03 0.112E-01 0.190E-02
-.185E+03 0.114E+03 0.385E+02 0.191E+03 -.116E+03 -.381E+02 -.695E+01 0.287E+01 -.366E+00 0.284E-03 -.678E-02 0.240E-02
0.191E+03 -.480E+02 -.858E+02 -.196E+03 0.501E+02 0.897E+02 0.528E+01 -.212E+01 -.385E+01 0.174E-02 0.217E-03 -.415E-03
-.206E+02 -.746E+02 0.109E+02 0.224E+02 0.800E+02 -.103E+02 -.185E+01 -.537E+01 -.646E+00 -.928E-03 -.617E-03 0.339E-03
0.627E+02 -.299E+02 0.367E+02 -.683E+02 0.301E+02 -.377E+02 0.554E+01 -.124E+00 0.101E+01 -.569E-03 -.197E-02 0.243E-02
-.299E+02 0.652E-01 0.716E+02 0.324E+02 -.231E+01 -.761E+02 -.253E+01 0.224E+01 0.446E+01 -.233E-02 -.781E-03 0.180E-05
0.293E+02 -.615E+02 -.389E+02 -.328E+02 0.658E+02 0.395E+02 0.350E+01 -.432E+01 -.676E+00 0.146E-02 0.152E-03 -.618E-03
-.699E+02 -.347E+02 -.141E+02 0.749E+02 0.368E+02 0.127E+02 -.500E+01 -.209E+01 0.148E+01 -.143E-02 0.142E-02 0.922E-03
-.148E+02 0.220E+02 -.723E+02 0.153E+02 -.247E+02 0.773E+02 -.512E+00 0.274E+01 -.496E+01 -.525E-03 0.258E-02 0.211E-03
-.646E+02 -.221E+02 0.373E+02 0.681E+02 0.258E+02 -.398E+02 -.354E+01 -.365E+01 0.248E+01 0.142E-02 -.697E-03 -.886E-03
-.250E+02 0.679E+02 0.360E+02 0.253E+02 -.730E+02 -.387E+02 -.242E+00 0.502E+01 0.274E+01 -.413E-03 -.157E-02 0.145E-02
-.466E+02 0.331E+02 -.519E+02 0.481E+02 -.339E+02 0.574E+02 -.152E+01 0.802E+00 -.543E+01 0.900E-03 -.598E-03 0.861E-03
0.164E+02 -.545E+02 -.515E+02 -.146E+02 0.585E+02 0.549E+02 -.180E+01 -.399E+01 -.345E+01 0.147E-02 -.590E-03 0.884E-03
0.484E+02 0.434E+02 -.454E+02 -.506E+02 -.475E+02 0.485E+02 0.221E+01 0.413E+01 -.312E+01 0.125E-03 -.301E-03 -.107E-02
0.647E+02 -.304E+02 0.276E+02 -.688E+02 0.326E+02 -.308E+02 0.406E+01 -.219E+01 0.324E+01 0.823E-03 0.120E-02 -.418E-03
0.244E+02 0.437E+02 0.271E+02 -.244E+02 -.437E+02 -.271E+02 0.676E-01 -.184E-01 0.176E-01 -.756E-03 0.537E-03 -.158E-02
-----------------------------------------------------------------------------------------------
-.773E+01 -.324E+02 -.112E+02 -.782E-13 0.000E+00 0.107E-13 0.769E+01 0.324E+02 0.112E+02 0.395E-01 0.404E-01 0.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14399 6.41743 4.84998 0.017012 -0.024865 0.014708
5.72037 7.91058 4.47963 0.021233 0.002362 0.030982
5.58691 6.12796 6.39745 0.002058 0.006229 0.003535
5.77271 5.23057 3.87259 0.003638 -0.010716 -0.014496
3.54131 6.27646 4.57564 -0.040785 0.012186 0.004339
5.41220 8.63608 3.28581 0.002459 -0.017692 -0.027894
6.06775 7.06663 7.36229 0.012283 0.021322 -0.017136
7.12994 4.76635 3.96892 -0.032658 -0.001389 0.000673
2.52033 6.80544 5.42203 -0.035419 -0.022924 -0.011118
5.77115 9.66583 3.41377 -0.002309 0.021623 0.005770
4.32734 8.65412 3.09641 -0.020636 0.012588 0.005591
5.91310 8.18789 2.41221 0.018463 -0.006808 -0.002312
5.36983 7.91044 7.48902 0.011552 -0.019861 0.009984
7.05055 7.47046 7.06880 -0.025513 -0.018002 -0.004444
6.16655 6.53550 8.31948 -0.004999 0.004916 -0.004129
7.81117 5.48294 3.48812 0.027297 0.026765 -0.009022
7.17737 3.80440 3.44101 -0.005341 -0.007232 -0.024033
7.42000 4.61882 5.01906 0.015512 0.002968 0.023542
2.89507 7.59289 6.09712 -0.003712 0.019644 -0.005920
2.08871 5.99658 6.03365 0.012741 0.016588 -0.016027
1.72907 7.23500 4.78784 0.026142 -0.014627 0.021520
4.76828 3.90528 3.23503 0.000980 -0.003073 0.015886
-----------------------------------------------------------------------------------
total drift: -0.002936 0.010878 0.022133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0534428172 eV
energy without entropy= -115.9970771920 energy(sigma->0) = -116.03465428
d Force = 0.1203366E-03[ 0.844E-05, 0.232E-03] d Energy = 0.1329876E-03-0.127E-04
d Force =-0.1133138E-01[-0.866E-02,-0.140E-01] d Ewald =-0.1133097E-01-0.407E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1964075E-03 (-0.6543095E-02)
number of electron 57.0000095 magnetization
augmentation part 3.0730241 magnetization
free energy = -0.116053647104E+03 energy without entropy= -0.115997281507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8255479E-04 (-0.1078300E-03)
number of electron 57.0000095 magnetization
augmentation part 3.0732220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921
free energy = -0.116053729659E+03 energy without entropy= -0.115997364069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 151( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.5643735E-05 (-0.3267564E-05)
number of electron 57.0000095 magnetization
augmentation part 3.0732220 magnetization
free energy = -0.116053724015E+03 energy without entropy= -0.115997358409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5993 2 -79.7784 3 -79.7931 4 -80.2403 5 -79.7103
6 -58.8585 7 -58.9178 8 -58.9280 9 -58.9479 10 -41.1041
11 -41.1134 12 -41.1270 13 -41.1727 14 -41.1222 15 -41.1552
16 -41.2527 17 -41.1566 18 -41.2013 19 -41.2849 20 -41.1044
21 -41.1712 22 -39.1576
E-fermi : -2.8650 XC(G=0): -2.5482 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4411 2.00000
3 -24.2677 2.00000
4 -24.2101 2.00000
5 -16.7020 2.00000
6 -16.1186 2.00000
7 -16.0078 2.00000
8 -15.8939 2.00000
9 -12.6001 2.00000
10 -11.4024 2.00000
11 -11.2416 2.00000
12 -11.1988 2.00000
13 -10.3211 2.00000
14 -10.2578 2.00000
15 -10.1118 2.00000
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20 -9.6345 2.00000
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25 -6.3853 2.00000
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29 -2.8604 0.96108
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33 1.0035 -0.00000
34 1.0393 -0.00000
35 1.1944 -0.00000
36 1.2329 -0.00000
37 1.8612 -0.00000
38 1.8956 -0.00000
39 2.0776 -0.00000
40 2.1589 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4415 2.00000
3 -24.2682 2.00000
4 -24.2105 2.00000
5 -16.7016 2.00000
6 -16.1185 2.00000
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12 -11.1986 2.00000
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14 -10.2589 2.00000
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19 -9.6991 2.00000
20 -9.6347 2.00000
21 -7.6036 2.00000
22 -7.1516 2.00000
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24 -6.6162 2.00000
25 -6.3874 2.00000
26 -6.2129 2.00000
27 -6.0583 2.00000
28 -5.6928 2.00000
29 -2.8623 0.97744
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31 0.2070 -0.00000
32 0.7675 -0.00000
33 1.0789 -0.00000
34 1.3121 -0.00000
35 1.3696 -0.00000
36 1.4133 -0.00000
37 1.6090 -0.00000
38 1.6420 -0.00000
39 1.7839 -0.00000
40 2.1404 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4415 2.00000
3 -24.2681 2.00000
4 -24.2106 2.00000
5 -16.7020 2.00000
6 -16.1190 2.00000
7 -16.0080 2.00000
8 -15.8941 2.00000
9 -12.6005 2.00000
10 -11.4032 2.00000
11 -11.2421 2.00000
12 -11.1991 2.00000
13 -10.3200 2.00000
14 -10.2580 2.00000
15 -10.1147 2.00000
16 -10.0803 2.00000
17 -10.0203 2.00000
18 -9.7902 2.00000
19 -9.6964 2.00000
20 -9.6347 2.00000
21 -7.6004 2.00000
22 -7.1545 2.00000
23 -6.8820 2.00000
24 -6.6167 2.00000
25 -6.3863 2.00000
26 -6.2118 2.00000
27 -6.0586 2.00000
28 -5.6906 2.00000
29 -2.8681 1.02600
30 -0.0824 -0.00000
31 0.3237 -0.00000
32 0.8686 -0.00000
33 0.9290 -0.00000
34 1.1970 -0.00000
35 1.2221 -0.00000
36 1.4823 -0.00000
37 1.5800 -0.00000
38 1.6887 -0.00000
39 1.9133 -0.00000
40 2.2708 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4415 2.00000
3 -24.2682 2.00000
4 -24.2106 2.00000
5 -16.7020 2.00000
6 -16.1183 2.00000
7 -16.0088 2.00000
8 -15.8941 2.00000
9 -12.5997 2.00000
10 -11.4027 2.00000
11 -11.2429 2.00000
12 -11.2005 2.00000
13 -10.3217 2.00000
14 -10.2595 2.00000
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16 -10.0806 2.00000
17 -10.0206 2.00000
18 -9.7905 2.00000
19 -9.6961 2.00000
20 -9.6355 2.00000
21 -7.6019 2.00000
22 -7.1534 2.00000
23 -6.8829 2.00000
24 -6.6166 2.00000
25 -6.3864 2.00000
26 -6.2124 2.00000
27 -6.0592 2.00000
28 -5.6900 2.00000
29 -2.8610 0.96622
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32 0.8570 -0.00000
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36 1.4197 -0.00000
37 1.4899 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4414 2.00000
3 -24.2682 2.00000
4 -24.2105 2.00000
5 -16.7015 2.00000
6 -16.1187 2.00000
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12 -11.1983 2.00000
13 -10.3214 2.00000
14 -10.2584 2.00000
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23 -6.8805 2.00000
24 -6.6162 2.00000
25 -6.3877 2.00000
26 -6.2111 2.00000
27 -6.0585 2.00000
28 -5.6927 2.00000
29 -2.8693 1.03640
30 0.2009 -0.00000
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34 1.0937 -0.00000
35 1.2917 -0.00000
36 1.4684 -0.00000
37 1.6550 -0.00000
38 1.8550 -0.00000
39 1.9094 -0.00000
40 2.0421 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4414 2.00000
3 -24.2682 2.00000
4 -24.2106 2.00000
5 -16.7019 2.00000
6 -16.1186 2.00000
7 -16.0088 2.00000
8 -15.8941 2.00000
9 -12.5998 2.00000
10 -11.4031 2.00000
11 -11.2429 2.00000
12 -11.2000 2.00000
13 -10.3201 2.00000
14 -10.2591 2.00000
15 -10.1111 2.00000
16 -10.0807 2.00000
17 -10.0203 2.00000
18 -9.7909 2.00000
19 -9.6962 2.00000
20 -9.6348 2.00000
21 -7.6002 2.00000
22 -7.1543 2.00000
23 -6.8825 2.00000
24 -6.6168 2.00000
25 -6.3864 2.00000
26 -6.2102 2.00000
27 -6.0591 2.00000
28 -5.6898 2.00000
29 -2.8679 1.02448
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31 0.2497 -0.00000
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35 1.3978 -0.00000
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39 1.9192 -0.00000
40 2.1160 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4414 2.00000
3 -24.2681 2.00000
4 -24.2106 2.00000
5 -16.7014 2.00000
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12 -11.1997 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2178 2.00000
2 -24.4411 2.00000
3 -24.2678 2.00000
4 -24.2102 2.00000
5 -16.7011 2.00000
6 -16.1181 2.00000
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10 -11.4020 2.00000
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14 -10.2593 2.00000
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19 -9.6988 2.00000
20 -9.6342 2.00000
21 -7.6015 2.00000
22 -7.1514 2.00000
23 -6.8803 2.00000
24 -6.6158 2.00000
25 -6.3869 2.00000
26 -6.2091 2.00000
27 -6.0582 2.00000
28 -5.6911 2.00000
29 -2.8686 1.03086
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36 1.2244 -0.00000
37 1.3521 -0.00000
38 2.0625 -0.00000
39 2.2482 -0.00000
40 2.3229 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.009 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.913 -6.867 -0.027 0.095 -0.084 0.005 -0.041 0.031
-6.867 3.835 0.058 -0.042 0.046 -0.013 0.020 -0.016
-0.027 0.058 5.881 0.041 0.227 -1.932 -0.027 -0.100
0.095 -0.042 0.041 5.847 0.345 -0.026 -1.918 -0.147
-0.084 0.046 0.227 0.345 5.942 -0.100 -0.147 -1.935
0.005 -0.013 -1.932 -0.026 -0.100 0.659 0.012 0.040
-0.041 0.020 -0.027 -1.918 -0.147 0.012 0.654 0.058
0.031 -0.016 -0.100 -0.147 -1.935 0.040 0.058 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 781.14317 379.54191 624.70364 -212.53502 93.72362 -19.33363
Hartree 1475.19179 1185.05491 1352.87393 -149.44114 58.74877 -27.68338
E(xc) -233.53573 -233.67973 -233.57182 -0.06216 0.22015 0.10853
Local -2874.75964 -2193.76923 -2597.23438 355.37421 -146.05762 50.19941
n-local -115.99840 -119.60340 -117.75558 -1.68086 0.81929 0.32801
augment 21.86920 22.77962 22.10257 0.50393 -0.50682 -0.22824
Kinetic 930.22583 943.45151 932.93046 7.79801 -6.86248 -3.38162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6162444 -3.9768859 -3.7036532 -0.0430270 0.0849077 0.0090776
in kB -5.7938649 -6.3716765 -5.9339092 -0.0689368 0.1360371 0.0145440
external PRESSURE = -6.0331502 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.890E+01 0.172E+02 0.476E+01 -.926E+01 -.152E+02 -.356E+01 0.375E+00 -.207E+01 -.121E+01 -.430E-03 0.273E-02 -.200E-02
-.129E+03 -.196E+03 -.338E+02 0.149E+03 0.207E+03 0.585E+02 -.201E+02 -.114E+02 -.247E+02 0.224E-01 -.332E-02 -.106E-01
-.184E+02 0.163E+03 -.188E+03 0.146E+02 -.195E+03 0.195E+03 0.379E+01 0.323E+02 -.682E+01 0.102E-01 0.122E-01 0.159E-01
0.291E+02 0.160E+03 0.174E+03 -.505E+02 -.169E+03 -.195E+03 0.214E+02 0.924E+01 0.210E+02 -.661E-02 0.396E-02 0.146E-01
0.190E+03 0.994E+02 0.132E+03 -.197E+03 -.118E+03 -.161E+03 0.662E+01 0.187E+02 0.292E+02 0.206E-01 0.703E-02 -.102E-01
0.773E+01 -.154E+03 0.160E+03 -.911E+01 0.158E+03 -.166E+03 0.140E+01 -.389E+01 0.563E+01 -.739E-02 -.461E-02 0.294E-02
-.764E+02 -.899E+02 -.185E+03 0.789E+02 0.943E+02 0.190E+03 -.250E+01 -.445E+01 -.487E+01 -.101E-02 0.622E-02 0.316E-02
-.185E+03 0.114E+03 0.385E+02 0.192E+03 -.116E+03 -.381E+02 -.694E+01 0.287E+01 -.371E+00 0.748E-03 -.587E-02 0.310E-02
0.191E+03 -.481E+02 -.859E+02 -.196E+03 0.502E+02 0.897E+02 0.528E+01 -.211E+01 -.384E+01 0.689E-02 0.106E-02 0.113E-02
-.206E+02 -.745E+02 0.109E+02 0.224E+02 0.799E+02 -.102E+02 -.185E+01 -.536E+01 -.649E+00 -.116E-02 -.110E-02 -.184E-03
0.626E+02 -.299E+02 0.368E+02 -.682E+02 0.301E+02 -.378E+02 0.553E+01 -.132E+00 0.102E+01 0.116E-03 -.156E-02 0.181E-02
-.300E+02 0.496E-01 0.716E+02 0.325E+02 -.229E+01 -.760E+02 -.254E+01 0.224E+01 0.445E+01 -.237E-02 -.496E-03 -.239E-03
0.293E+02 -.615E+02 -.389E+02 -.328E+02 0.658E+02 0.396E+02 0.350E+01 -.432E+01 -.685E+00 0.102E-02 0.184E-03 -.150E-03
-.699E+02 -.347E+02 -.141E+02 0.749E+02 0.368E+02 0.126E+02 -.500E+01 -.209E+01 0.148E+01 -.477E-03 0.125E-02 0.974E-03
-.148E+02 0.220E+02 -.723E+02 0.153E+02 -.247E+02 0.773E+02 -.515E+00 0.274E+01 -.496E+01 -.571E-03 0.205E-02 0.228E-03
-.646E+02 -.222E+02 0.372E+02 0.681E+02 0.259E+02 -.397E+02 -.353E+01 -.365E+01 0.247E+01 0.337E-03 -.135E-02 -.369E-03
-.251E+02 0.679E+02 0.361E+02 0.254E+02 -.729E+02 -.388E+02 -.250E+00 0.502E+01 0.275E+01 -.569E-03 -.878E-03 0.175E-02
-.465E+02 0.331E+02 -.519E+02 0.481E+02 -.339E+02 0.574E+02 -.151E+01 0.807E+00 -.543E+01 0.180E-03 -.352E-03 0.179E-03
0.164E+02 -.546E+02 -.514E+02 -.146E+02 0.586E+02 0.548E+02 -.179E+01 -.399E+01 -.343E+01 0.159E-02 -.140E-02 0.459E-03
0.484E+02 0.433E+02 -.455E+02 -.506E+02 -.474E+02 0.486E+02 0.220E+01 0.413E+01 -.313E+01 0.473E-03 -.740E-03 -.512E-03
0.648E+02 -.303E+02 0.276E+02 -.688E+02 0.325E+02 -.309E+02 0.407E+01 -.219E+01 0.324E+01 0.624E-03 0.145E-02 -.929E-03
0.243E+02 0.437E+02 0.269E+02 -.244E+02 -.437E+02 -.269E+02 0.673E-01 -.185E-01 0.177E-01 -.419E-03 0.933E-03 -.130E-02
-----------------------------------------------------------------------------------------------
-.779E+01 -.324E+02 -.112E+02 0.153E-12 0.355E-13 -.746E-13 0.774E+01 0.323E+02 0.112E+02 0.441E-01 0.174E-01 0.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14312 6.41722 4.85013 0.018619 -0.032525 -0.009527
5.71895 7.91069 4.48022 0.017352 0.006793 0.021370
5.58640 6.12741 6.39684 0.005933 0.008518 0.020448
5.77283 5.23085 3.87173 -0.014309 0.001911 -0.008150
3.54036 6.27600 4.57600 -0.031845 0.006989 -0.000068
5.41300 8.63616 3.28556 0.000032 -0.001990 -0.027125
6.06786 7.06580 7.36178 0.005031 0.011027 -0.002186
7.12980 4.76738 3.96835 -0.014219 0.000665 -0.002088
2.51965 6.80534 5.42195 -0.029858 -0.006307 0.015427
5.77196 9.66639 3.41439 -0.005770 0.006165 0.004189
4.32806 8.65539 3.09402 -0.006753 0.007163 0.009277
5.91574 8.18810 2.41265 0.013552 -0.005277 0.004900
5.36993 7.90939 7.49012 0.011831 -0.021194 0.005668
7.05029 7.46962 7.06821 -0.019895 -0.014987 -0.008304
6.16730 6.53419 8.31898 -0.005277 0.007491 -0.012658
7.81120 5.48532 3.48898 0.022039 0.021094 -0.004840
7.17872 3.80617 3.43883 -0.006736 -0.003096 -0.020249
7.41957 4.61870 5.01859 0.014560 0.002104 0.019823
2.89382 7.59495 6.09627 -0.009312 0.001664 -0.021144
2.08880 5.99729 6.03531 0.014147 0.017611 -0.017076
1.72788 7.23329 4.78783 0.019782 -0.011642 0.015897
4.76849 3.90199 3.23911 0.001096 -0.002176 0.016415
-----------------------------------------------------------------------------------
total drift: -0.001651 0.009584 0.017858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0537240152 eV
energy without entropy= -115.9973584086 energy(sigma->0) = -116.03493548
d Force = 0.2739969E-03[ 0.227E-03, 0.321E-03] d Energy = 0.2811980E-03-0.720E-05
d Force = 0.2781617E+00[ 0.280E+00, 0.276E+00] d Ewald = 0.2781624E+00-0.730E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000281 1 .order -0.000274 -0.000321 -0.000227
(g-gl).g = 0.976E-03 g.g = 0.902E-03 gl.gl = 0.843E-03
g(Force) = 0.902E-03 g(Stress)= 0.000E+00 ortho = 0.183E-04
gamma = 1.15772
trial = 0.34768
opt step = 1.18932 (harmonic = 1.18932) maximal distance =0.01395511
next E = -116.053992 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2327082E-03 (-0.3851713E-01)
number of electron 57.0000108 magnetization
augmentation part 3.0726116 magnetization
free energy = -0.116053496951E+03 energy without entropy= -0.115997131443E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5152206E-03 (-0.6541447E-03)
number of electron 57.0000108 magnetization
augmentation part 3.0731400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
free energy = -0.116054012171E+03 energy without entropy= -0.115997646690E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3675361E-04 (-0.1980174E-04)
number of electron 57.0000108 magnetization
augmentation part 3.0729638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
0.9613 2.3868
free energy = -0.116053975418E+03 energy without entropy= -0.115997609891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2539646E-06 (-0.1288472E-04)
number of electron 57.0000108 magnetization
augmentation part 3.0729029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.3826 0.8849 0.8849
free energy = -0.116053975164E+03 energy without entropy= -0.115997609571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 152( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1519965E-05 (-0.2114671E-05)
number of electron 57.0000108 magnetization
augmentation part 3.0729029 magnetization
free energy = -0.116053973644E+03 energy without entropy= -0.115997608095E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6026 2 -79.7822 3 -79.7983 4 -80.2366 5 -79.7144
6 -58.8657 7 -58.9222 8 -58.9264 9 -58.9485 10 -41.0920
11 -41.1082 12 -41.1242 13 -41.1767 14 -41.1323 15 -41.1502
16 -41.2392 17 -41.1508 18 -41.1942 19 -41.2658 20 -41.1009
21 -41.1746 22 -39.1562
E-fermi : -2.8687 XC(G=0): -2.5459 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2197 2.00000
2 -24.4432 2.00000
3 -24.2746 2.00000
4 -24.2108 2.00000
5 -16.7000 2.00000
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9 -12.6007 2.00000
10 -11.4036 2.00000
11 -11.2425 2.00000
12 -11.1997 2.00000
13 -10.3186 2.00000
14 -10.2550 2.00000
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26 -6.2153 2.00000
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33 1.0041 -0.00000
34 1.0408 -0.00000
35 1.1939 -0.00000
36 1.2356 -0.00000
37 1.8618 -0.00000
38 1.8974 -0.00000
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40 2.1595 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4436 2.00000
3 -24.2751 2.00000
4 -24.2112 2.00000
5 -16.6996 2.00000
6 -16.1173 2.00000
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15 -10.1103 2.00000
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17 -10.0219 2.00000
18 -9.7876 2.00000
19 -9.7004 2.00000
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22 -7.1499 2.00000
23 -6.8768 2.00000
24 -6.6201 2.00000
25 -6.3860 2.00000
26 -6.2157 2.00000
27 -6.0623 2.00000
28 -5.6946 2.00000
29 -2.8661 0.97751
30 0.0213 -0.00000
31 0.2074 -0.00000
32 0.7656 -0.00000
33 1.0808 -0.00000
34 1.3131 -0.00000
35 1.3703 -0.00000
36 1.4121 -0.00000
37 1.6113 -0.00000
38 1.6412 -0.00000
39 1.7886 -0.00000
40 2.1408 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4436 2.00000
3 -24.2750 2.00000
4 -24.2113 2.00000
5 -16.7000 2.00000
6 -16.1178 2.00000
7 -16.0086 2.00000
8 -15.8885 2.00000
9 -12.6011 2.00000
10 -11.4044 2.00000
11 -11.2430 2.00000
12 -11.1999 2.00000
13 -10.3174 2.00000
14 -10.2551 2.00000
15 -10.1124 2.00000
16 -10.0808 2.00000
17 -10.0234 2.00000
18 -9.7882 2.00000
19 -9.6978 2.00000
20 -9.6304 2.00000
21 -7.5916 2.00000
22 -7.1529 2.00000
23 -6.8777 2.00000
24 -6.6206 2.00000
25 -6.3849 2.00000
26 -6.2145 2.00000
27 -6.0625 2.00000
28 -5.6924 2.00000
29 -2.8718 1.02618
30 -0.0835 -0.00000
31 0.3277 -0.00000
32 0.8667 -0.00000
33 0.9294 -0.00000
34 1.1969 -0.00000
35 1.2212 -0.00000
36 1.4834 -0.00000
37 1.5833 -0.00000
38 1.6895 -0.00000
39 1.9167 -0.00000
40 2.2705 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2200 2.00000
2 -24.4436 2.00000
3 -24.2751 2.00000
4 -24.2113 2.00000
5 -16.7000 2.00000
6 -16.1171 2.00000
7 -16.0094 2.00000
8 -15.8884 2.00000
9 -12.6004 2.00000
10 -11.4039 2.00000
11 -11.2438 2.00000
12 -11.2013 2.00000
13 -10.3192 2.00000
14 -10.2566 2.00000
15 -10.1063 2.00000
16 -10.0810 2.00000
17 -10.0237 2.00000
18 -9.7885 2.00000
19 -9.6974 2.00000
20 -9.6313 2.00000
21 -7.5931 2.00000
22 -7.1518 2.00000
23 -6.8785 2.00000
24 -6.6206 2.00000
25 -6.3850 2.00000
26 -6.2151 2.00000
27 -6.0631 2.00000
28 -5.6918 2.00000
29 -2.8647 0.96608
30 -0.0286 -0.00000
31 0.1538 -0.00000
32 0.8579 -0.00000
33 1.1610 -0.00000
34 1.2166 -0.00000
35 1.3123 -0.00000
36 1.4207 -0.00000
37 1.4890 -0.00000
38 1.6944 -0.00000
39 1.8595 -0.00000
40 2.2091 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4436 2.00000
3 -24.2751 2.00000
4 -24.2112 2.00000
5 -16.6995 2.00000
6 -16.1175 2.00000
7 -16.0086 2.00000
8 -15.8897 2.00000
9 -12.6003 2.00000
10 -11.4038 2.00000
11 -11.2430 2.00000
12 -11.1992 2.00000
13 -10.3188 2.00000
14 -10.2555 2.00000
15 -10.1127 2.00000
16 -10.0802 2.00000
17 -10.0215 2.00000
18 -9.7878 2.00000
19 -9.7008 2.00000
20 -9.6301 2.00000
21 -7.5931 2.00000
22 -7.1509 2.00000
23 -6.8762 2.00000
24 -6.6201 2.00000
25 -6.3863 2.00000
26 -6.2137 2.00000
27 -6.0625 2.00000
28 -5.6945 2.00000
29 -2.8730 1.03650
30 0.1996 -0.00000
31 0.2713 -0.00000
32 0.5740 -0.00000
33 0.7722 -0.00000
34 1.0943 -0.00000
35 1.2915 -0.00000
36 1.4669 -0.00000
37 1.6523 -0.00000
38 1.8542 -0.00000
39 1.9120 -0.00000
40 2.0452 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4435 2.00000
3 -24.2751 2.00000
4 -24.2113 2.00000
5 -16.6998 2.00000
6 -16.1173 2.00000
7 -16.0094 2.00000
8 -15.8884 2.00000
9 -12.6004 2.00000
10 -11.4043 2.00000
11 -11.2438 2.00000
12 -11.2009 2.00000
13 -10.3175 2.00000
14 -10.2562 2.00000
15 -10.1089 2.00000
16 -10.0811 2.00000
17 -10.0234 2.00000
18 -9.7889 2.00000
19 -9.6976 2.00000
20 -9.6306 2.00000
21 -7.5914 2.00000
22 -7.1527 2.00000
23 -6.8782 2.00000
24 -6.6207 2.00000
25 -6.3850 2.00000
26 -6.2129 2.00000
27 -6.0630 2.00000
28 -5.6916 2.00000
29 -2.8716 1.02441
30 0.1207 -0.00000
31 0.2478 -0.00000
32 0.5738 -0.00000
33 0.7633 -0.00000
34 1.0774 -0.00000
35 1.3998 -0.00000
36 1.5197 -0.00000
37 1.7380 -0.00000
38 1.7907 -0.00000
39 1.9220 -0.00000
40 2.1177 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4436 2.00000
3 -24.2750 2.00000
4 -24.2113 2.00000
5 -16.6994 2.00000
6 -16.1168 2.00000
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10 -11.4031 2.00000
11 -11.2439 2.00000
12 -11.2005 2.00000
13 -10.3205 2.00000
14 -10.2572 2.00000
15 -10.1067 2.00000
16 -10.0805 2.00000
17 -10.0220 2.00000
18 -9.7882 2.00000
19 -9.7004 2.00000
20 -9.6309 2.00000
21 -7.5949 2.00000
22 -7.1494 2.00000
23 -6.8769 2.00000
24 -6.6205 2.00000
25 -6.3862 2.00000
26 -6.2145 2.00000
27 -6.0627 2.00000
28 -5.6939 2.00000
29 -2.8661 0.97737
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33 0.6773 -0.00000
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35 1.4118 -0.00000
36 1.5858 -0.00000
37 1.8004 -0.00000
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40 2.1876 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2198 2.00000
2 -24.4433 2.00000
3 -24.2747 2.00000
4 -24.2109 2.00000
5 -16.6991 2.00000
6 -16.1168 2.00000
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14 -10.2564 2.00000
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19 -9.7002 2.00000
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22 -7.1498 2.00000
23 -6.8760 2.00000
24 -6.6197 2.00000
25 -6.3855 2.00000
26 -6.2117 2.00000
27 -6.0621 2.00000
28 -5.6929 2.00000
29 -2.8724 1.03073
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31 0.4224 -0.00000
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36 1.2265 -0.00000
37 1.3530 -0.00000
38 2.0643 -0.00000
39 2.2484 -0.00000
40 2.3240 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.009 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.910 -6.865 -0.014 0.117 -0.083 -0.000 -0.049 0.030
-6.865 3.834 0.050 -0.054 0.046 -0.009 0.025 -0.016
-0.014 0.050 5.871 0.030 0.230 -1.929 -0.022 -0.101
0.117 -0.054 0.030 5.854 0.352 -0.022 -1.920 -0.150
-0.083 0.046 0.230 0.352 5.942 -0.101 -0.149 -1.934
-0.000 -0.009 -1.929 -0.022 -0.101 0.658 0.010 0.040
-0.049 0.025 -0.022 -1.920 -0.149 0.010 0.654 0.059
0.030 -0.016 -0.101 -0.150 -1.934 0.040 0.059 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.31191 378.25031 624.13636 -212.16997 93.26283 -20.43187
Hartree 1475.92442 1184.41905 1352.09943 -149.07839 58.49344 -28.41704
E(xc) -233.51749 -233.66013 -233.55541 -0.06266 0.22076 0.10474
Local -2876.61410 -2191.95425 -2595.88580 354.61425 -145.36762 51.96342
n-local -115.98091 -119.59705 -117.70296 -1.65594 0.79908 0.33994
augment 21.86941 22.78264 22.10268 0.50152 -0.50407 -0.22459
Kinetic 930.12564 943.37998 932.79778 7.79697 -6.88263 -3.30610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6336040 -4.1319114 -3.7603876 -0.0542214 0.0217902 0.0284978
in kB -5.8216780 -6.6200547 -6.0248078 -0.0868724 0.0349118 0.0456586
external PRESSURE = -6.1555135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.919E+01 0.175E+02 0.516E+01 -.953E+01 -.154E+02 -.392E+01 0.356E+00 -.210E+01 -.132E+01 0.249E-02 -.264E-02 0.378E-02
-.128E+03 -.196E+03 -.340E+02 0.148E+03 0.208E+03 0.587E+02 -.199E+02 -.115E+02 -.247E+02 -.341E-02 -.438E-02 0.101E-01
-.183E+02 0.163E+03 -.189E+03 0.146E+02 -.195E+03 0.195E+03 0.378E+01 0.323E+02 -.684E+01 -.717E-03 -.263E-02 -.214E-02
0.294E+02 0.160E+03 0.175E+03 -.509E+02 -.169E+03 -.196E+03 0.215E+02 0.918E+01 0.211E+02 0.432E-02 0.289E-02 -.105E-01
0.190E+03 0.997E+02 0.132E+03 -.197E+03 -.118E+03 -.161E+03 0.661E+01 0.188E+02 0.292E+02 -.679E-02 -.304E-02 0.978E-03
0.731E+01 -.154E+03 0.160E+03 -.868E+01 0.158E+03 -.166E+03 0.136E+01 -.386E+01 0.565E+01 0.322E-02 0.160E-02 -.581E-02
-.765E+02 -.897E+02 -.185E+03 0.790E+02 0.941E+02 0.190E+03 -.252E+01 -.446E+01 -.485E+01 0.982E-03 -.524E-02 -.192E-02
-.185E+03 0.114E+03 0.385E+02 0.192E+03 -.116E+03 -.382E+02 -.693E+01 0.287E+01 -.383E+00 -.261E-02 0.673E-02 -.266E-02
0.191E+03 -.483E+02 -.860E+02 -.196E+03 0.504E+02 0.899E+02 0.530E+01 -.210E+01 -.381E+01 -.267E-02 -.108E-02 -.117E-02
-.206E+02 -.744E+02 0.108E+02 0.224E+02 0.798E+02 -.101E+02 -.184E+01 -.535E+01 -.657E+00 0.943E-03 0.824E-03 -.694E-03
0.624E+02 -.299E+02 0.370E+02 -.679E+02 0.301E+02 -.380E+02 0.551E+01 -.149E+00 0.104E+01 -.148E-02 -.128E-03 -.967E-03
-.302E+02 0.124E-01 0.714E+02 0.328E+02 -.224E+01 -.758E+02 -.256E+01 0.223E+01 0.443E+01 0.870E-03 -.390E-03 -.165E-02
0.293E+02 -.614E+02 -.391E+02 -.327E+02 0.657E+02 0.398E+02 0.350E+01 -.431E+01 -.707E+00 0.219E-03 -.501E-03 0.185E-03
-.700E+02 -.347E+02 -.141E+02 0.750E+02 0.368E+02 0.126E+02 -.501E+01 -.210E+01 0.148E+01 -.446E-04 -.667E-03 0.102E-03
-.149E+02 0.220E+02 -.722E+02 0.154E+02 -.248E+02 0.772E+02 -.521E+00 0.274E+01 -.495E+01 0.446E-04 -.284E-03 -.229E-03
-.646E+02 -.223E+02 0.370E+02 0.681E+02 0.260E+02 -.394E+02 -.352E+01 -.365E+01 0.245E+01 -.472E-03 0.629E-03 -.369E-03
-.253E+02 0.677E+02 0.363E+02 0.255E+02 -.727E+02 -.390E+02 -.270E+00 0.500E+01 0.276E+01 -.279E-03 0.460E-03 -.819E-03
-.465E+02 0.332E+02 -.519E+02 0.480E+02 -.341E+02 0.573E+02 -.151E+01 0.819E+00 -.542E+01 -.114E-03 0.121E-02 0.475E-03
0.164E+02 -.547E+02 -.511E+02 -.147E+02 0.587E+02 0.545E+02 -.176E+01 -.399E+01 -.339E+01 -.104E-03 -.630E-04 0.613E-03
0.483E+02 0.432E+02 -.458E+02 -.504E+02 -.473E+02 0.489E+02 0.219E+01 0.411E+01 -.315E+01 -.353E-03 0.672E-04 0.108E-04
0.648E+02 -.301E+02 0.277E+02 -.689E+02 0.323E+02 -.309E+02 0.408E+01 -.217E+01 0.325E+01 -.212E-03 -.938E-04 -.456E-04
0.243E+02 0.438E+02 0.266E+02 -.243E+02 -.438E+02 -.266E+02 0.667E-01 -.185E-01 0.179E-01 0.119E-04 0.934E-03 -.112E-02
-----------------------------------------------------------------------------------------------
-.786E+01 -.322E+02 -.111E+02 -.675E-13 -.853E-13 -.746E-13 0.786E+01 0.323E+02 0.111E+02 -.616E-02 -.581E-02 -.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14102 6.41673 4.85048 0.018732 -0.045696 -0.068306
5.71552 7.91094 4.48164 0.009346 0.018277 -0.005434
5.58517 6.12608 6.39534 0.017680 0.011102 0.064689
5.77311 5.23154 3.86963 -0.063995 0.032793 0.008131
3.53806 6.27490 4.57688 -0.008859 -0.001069 -0.009723
5.41494 8.63636 3.28497 -0.009479 0.033531 -0.021927
6.06810 7.06378 7.36056 -0.012430 -0.009915 0.036919
7.12947 4.76989 3.96699 0.032755 0.001954 -0.009772
2.51800 6.80512 5.42177 -0.014503 0.032944 0.079122
5.77392 9.66775 3.41588 -0.015284 -0.034885 -0.000411
4.32980 8.65844 3.08821 0.031203 -0.006230 0.019101
5.92212 8.18860 2.41373 0.000233 -0.001175 0.023615
5.37018 7.90687 7.49278 0.012315 -0.023236 -0.005016
7.04967 7.46761 7.06679 -0.003016 -0.006039 -0.018758
6.16909 6.53100 8.31777 -0.005797 0.013813 -0.032950
7.81127 5.49106 3.49106 0.008632 0.004889 0.005837
7.18197 3.81047 3.43357 -0.009966 0.008865 -0.009746
7.41850 4.61840 5.01746 0.011819 -0.000477 0.007415
2.89080 7.59992 6.09420 -0.022593 -0.044430 -0.060740
2.08902 5.99903 6.03933 0.018065 0.019159 -0.019930
1.72498 7.22915 4.78783 0.003455 -0.003934 0.000636
4.76899 3.89400 3.24899 0.001687 -0.000241 0.017248
-----------------------------------------------------------------------------------
total drift: -0.006639 0.008896 0.020006
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0539736439 eV
energy without entropy= -115.9976080945 energy(sigma->0) = -116.03518513
d Force = 0.2284018E-03[-0.929E-04, 0.550E-03] d Energy = 0.2496286E-03-0.212E-04
d Force = 0.6901195E+00[ 0.702E+00, 0.678E+00] d Ewald = 0.6901295E+00-0.100E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1262629E-03 (-0.2402382E-02)
number of electron 57.0000110 magnetization
augmentation part 3.0729002 magnetization
free energy = -0.116054101427E+03 energy without entropy= -0.115997735876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3518266E-04 (-0.4162131E-04)
number of electron 57.0000110 magnetization
augmentation part 3.0728875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
1.0916
free energy = -0.116054136609E+03 energy without entropy= -0.115997771055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 153( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2159210E-05 (-0.1193268E-05)
number of electron 57.0000110 magnetization
augmentation part 3.0728875 magnetization
free energy = -0.116054134450E+03 energy without entropy= -0.115997768869E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6026 2 -79.7794 3 -79.7990 4 -80.2381 5 -79.7135
6 -58.8642 7 -58.9213 8 -58.9272 9 -58.9484 10 -41.0920
11 -41.1061 12 -41.1248 13 -41.1765 14 -41.1328 15 -41.1517
16 -41.2400 17 -41.1492 18 -41.1917 19 -41.2663 20 -41.1032
21 -41.1760 22 -39.1570
E-fermi : -2.8705 XC(G=0): -2.5463 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4428 2.00000
3 -24.2738 2.00000
4 -24.2082 2.00000
5 -16.6998 2.00000
6 -16.1173 2.00000
7 -16.0077 2.00000
8 -15.8886 2.00000
9 -12.6001 2.00000
10 -11.4030 2.00000
11 -11.2414 2.00000
12 -11.1990 2.00000
13 -10.3180 2.00000
14 -10.2543 2.00000
15 -10.1087 2.00000
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29 -2.8659 0.96126
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35 1.1939 -0.00000
36 1.2353 -0.00000
37 1.8619 -0.00000
38 1.8968 -0.00000
39 2.0783 -0.00000
40 2.1586 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4432 2.00000
3 -24.2743 2.00000
4 -24.2086 2.00000
5 -16.6994 2.00000
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14 -10.2554 2.00000
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18 -9.7873 2.00000
19 -9.7003 2.00000
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23 -6.8765 2.00000
24 -6.6196 2.00000
25 -6.3864 2.00000
26 -6.2157 2.00000
27 -6.0618 2.00000
28 -5.6942 2.00000
29 -2.8678 0.97753
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31 0.2075 -0.00000
32 0.7654 -0.00000
33 1.0800 -0.00000
34 1.3133 -0.00000
35 1.3698 -0.00000
36 1.4122 -0.00000
37 1.6109 -0.00000
38 1.6411 -0.00000
39 1.7878 -0.00000
40 2.1407 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2192 2.00000
2 -24.4432 2.00000
3 -24.2743 2.00000
4 -24.2087 2.00000
5 -16.6998 2.00000
6 -16.1178 2.00000
7 -16.0080 2.00000
8 -15.8889 2.00000
9 -12.6005 2.00000
10 -11.4038 2.00000
11 -11.2419 2.00000
12 -11.1993 2.00000
13 -10.3169 2.00000
14 -10.2544 2.00000
15 -10.1117 2.00000
16 -10.0806 2.00000
17 -10.0231 2.00000
18 -9.7879 2.00000
19 -9.6976 2.00000
20 -9.6295 2.00000
21 -7.5917 2.00000
22 -7.1525 2.00000
23 -6.8774 2.00000
24 -6.6201 2.00000
25 -6.3853 2.00000
26 -6.2146 2.00000
27 -6.0620 2.00000
28 -5.6921 2.00000
29 -2.8736 1.02621
30 -0.0835 -0.00000
31 0.3271 -0.00000
32 0.8663 -0.00000
33 0.9290 -0.00000
34 1.1968 -0.00000
35 1.2209 -0.00000
36 1.4827 -0.00000
37 1.5829 -0.00000
38 1.6895 -0.00000
39 1.9169 -0.00000
40 2.2709 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4432 2.00000
3 -24.2743 2.00000
4 -24.2087 2.00000
5 -16.6998 2.00000
6 -16.1171 2.00000
7 -16.0087 2.00000
8 -15.8888 2.00000
9 -12.5997 2.00000
10 -11.4033 2.00000
11 -11.2427 2.00000
12 -11.2007 2.00000
13 -10.3186 2.00000
14 -10.2559 2.00000
15 -10.1057 2.00000
16 -10.0808 2.00000
17 -10.0234 2.00000
18 -9.7882 2.00000
19 -9.6972 2.00000
20 -9.6304 2.00000
21 -7.5932 2.00000
22 -7.1515 2.00000
23 -6.8783 2.00000
24 -6.6200 2.00000
25 -6.3854 2.00000
26 -6.2152 2.00000
27 -6.0626 2.00000
28 -5.6915 2.00000
29 -2.8665 0.96607
30 -0.0287 -0.00000
31 0.1535 -0.00000
32 0.8572 -0.00000
33 1.1609 -0.00000
34 1.2165 -0.00000
35 1.3122 -0.00000
36 1.4202 -0.00000
37 1.4888 -0.00000
38 1.6942 -0.00000
39 1.8594 -0.00000
40 2.2085 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4432 2.00000
3 -24.2743 2.00000
4 -24.2086 2.00000
5 -16.6993 2.00000
6 -16.1175 2.00000
7 -16.0080 2.00000
8 -15.8901 2.00000
9 -12.5997 2.00000
10 -11.4032 2.00000
11 -11.2419 2.00000
12 -11.1986 2.00000
13 -10.3183 2.00000
14 -10.2548 2.00000
15 -10.1121 2.00000
16 -10.0800 2.00000
17 -10.0213 2.00000
18 -9.7875 2.00000
19 -9.7006 2.00000
20 -9.6292 2.00000
21 -7.5931 2.00000
22 -7.1506 2.00000
23 -6.8759 2.00000
24 -6.6196 2.00000
25 -6.3867 2.00000
26 -6.2138 2.00000
27 -6.0620 2.00000
28 -5.6941 2.00000
29 -2.8748 1.03651
30 0.1994 -0.00000
31 0.2713 -0.00000
32 0.5736 -0.00000
33 0.7717 -0.00000
34 1.0940 -0.00000
35 1.2914 -0.00000
36 1.4664 -0.00000
37 1.6513 -0.00000
38 1.8546 -0.00000
39 1.9116 -0.00000
40 2.0452 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4431 2.00000
3 -24.2743 2.00000
4 -24.2087 2.00000
5 -16.6996 2.00000
6 -16.1173 2.00000
7 -16.0087 2.00000
8 -15.8888 2.00000
9 -12.5998 2.00000
10 -11.4037 2.00000
11 -11.2427 2.00000
12 -11.2002 2.00000
13 -10.3170 2.00000
14 -10.2555 2.00000
15 -10.1082 2.00000
16 -10.0809 2.00000
17 -10.0232 2.00000
18 -9.7886 2.00000
19 -9.6975 2.00000
20 -9.6297 2.00000
21 -7.5915 2.00000
22 -7.1523 2.00000
23 -6.8779 2.00000
24 -6.6202 2.00000
25 -6.3854 2.00000
26 -6.2130 2.00000
27 -6.0625 2.00000
28 -5.6913 2.00000
29 -2.8733 1.02439
30 0.1208 -0.00000
31 0.2476 -0.00000
32 0.5730 -0.00000
33 0.7628 -0.00000
34 1.0769 -0.00000
35 1.4000 -0.00000
36 1.5196 -0.00000
37 1.7375 -0.00000
38 1.7903 -0.00000
39 1.9217 -0.00000
40 2.1178 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2192 2.00000
2 -24.4432 2.00000
3 -24.2742 2.00000
4 -24.2087 2.00000
5 -16.6992 2.00000
6 -16.1168 2.00000
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8 -15.8900 2.00000
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10 -11.4025 2.00000
11 -11.2428 2.00000
12 -11.1999 2.00000
13 -10.3200 2.00000
14 -10.2565 2.00000
15 -10.1061 2.00000
16 -10.0803 2.00000
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18 -9.7879 2.00000
19 -9.7002 2.00000
20 -9.6300 2.00000
21 -7.5950 2.00000
22 -7.1490 2.00000
23 -6.8766 2.00000
24 -6.6199 2.00000
25 -6.3866 2.00000
26 -6.2145 2.00000
27 -6.0623 2.00000
28 -5.6936 2.00000
29 -2.8678 0.97734
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34 1.0640 -0.00000
35 1.4120 -0.00000
36 1.5858 -0.00000
37 1.7995 -0.00000
38 1.8457 -0.00000
39 1.9864 -0.00000
40 2.1874 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2188 2.00000
2 -24.4429 2.00000
3 -24.2739 2.00000
4 -24.2083 2.00000
5 -16.6989 2.00000
6 -16.1168 2.00000
7 -16.0085 2.00000
8 -15.8898 2.00000
9 -12.5986 2.00000
10 -11.4026 2.00000
11 -11.2425 2.00000
12 -11.1993 2.00000
13 -10.3180 2.00000
14 -10.2557 2.00000
15 -10.1081 2.00000
16 -10.0800 2.00000
17 -10.0211 2.00000
18 -9.7878 2.00000
19 -9.7000 2.00000
20 -9.6291 2.00000
21 -7.5928 2.00000
22 -7.1494 2.00000
23 -6.8757 2.00000
24 -6.6192 2.00000
25 -6.3860 2.00000
26 -6.2117 2.00000
27 -6.0617 2.00000
28 -5.6926 2.00000
29 -2.8741 1.03069
30 0.3934 -0.00000
31 0.4220 -0.00000
32 0.4856 -0.00000
33 0.6987 -0.00000
34 0.8801 -0.00000
35 0.9423 -0.00000
36 1.2256 -0.00000
37 1.3530 -0.00000
38 2.0638 -0.00000
39 2.2484 -0.00000
40 2.3235 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.009 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.906 -6.863 -0.017 0.119 -0.081 0.001 -0.050 0.029
-6.863 3.833 0.052 -0.056 0.045 -0.010 0.026 -0.015
-0.017 0.052 5.870 0.032 0.227 -1.928 -0.023 -0.100
0.119 -0.056 0.032 5.854 0.351 -0.023 -1.920 -0.149
-0.081 0.045 0.227 0.351 5.940 -0.100 -0.149 -1.933
0.001 -0.010 -1.928 -0.023 -0.100 0.657 0.011 0.040
-0.050 0.026 -0.023 -1.920 -0.149 0.011 0.655 0.059
0.029 -0.015 -0.100 -0.149 -1.933 0.040 0.059 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.39979 378.00699 624.00447 -212.01749 93.30636 -20.75816
Hartree 1476.03417 1184.18112 1351.96984 -148.95580 58.45524 -28.60720
E(xc) -233.51525 -233.65735 -233.55293 -0.06231 0.22081 0.10416
Local -2876.81821 -2191.46376 -2595.62240 354.34517 -145.36504 52.45926
n-local -115.97814 -119.59595 -117.70333 -1.65647 0.80321 0.33323
augment 21.87050 22.78318 22.10294 0.50090 -0.50447 -0.22325
Kinetic 930.11798 943.36873 932.77569 7.79525 -6.89755 -3.27937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6416331 -4.1294962 -3.7781955 -0.0507523 0.0185667 0.0286788
in kB -5.8345420 -6.6161852 -6.0533391 -0.0813142 0.0297471 0.0459486
external PRESSURE = -6.1680221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.924E+01 0.175E+02 0.519E+01 -.958E+01 -.154E+02 -.394E+01 0.350E+00 -.210E+01 -.131E+01 0.918E-03 0.909E-03 -.192E-02
-.128E+03 -.196E+03 -.340E+02 0.148E+03 0.208E+03 0.588E+02 -.199E+02 -.115E+02 -.248E+02 0.153E-01 -.528E-02 -.950E-02
-.183E+02 0.163E+03 -.188E+03 0.145E+02 -.195E+03 0.195E+03 0.379E+01 0.323E+02 -.683E+01 0.509E-02 0.591E-02 0.107E-02
0.294E+02 0.160E+03 0.175E+03 -.509E+02 -.169E+03 -.196E+03 0.215E+02 0.919E+01 0.211E+02 0.631E-02 -.518E-02 0.504E-02
0.190E+03 0.997E+02 0.132E+03 -.197E+03 -.118E+03 -.161E+03 0.662E+01 0.188E+02 0.292E+02 0.153E-01 0.456E-02 -.622E-02
0.722E+01 -.154E+03 0.160E+03 -.858E+01 0.158E+03 -.166E+03 0.136E+01 -.386E+01 0.565E+01 -.461E-02 -.442E-02 0.759E-03
-.765E+02 -.897E+02 -.185E+03 0.790E+02 0.941E+02 0.190E+03 -.252E+01 -.446E+01 -.485E+01 0.376E-03 0.446E-02 0.208E-02
-.185E+03 0.113E+03 0.386E+02 0.192E+03 -.116E+03 -.382E+02 -.693E+01 0.287E+01 -.385E+00 -.550E-04 -.447E-02 0.155E-02
0.191E+03 -.483E+02 -.860E+02 -.196E+03 0.504E+02 0.899E+02 0.529E+01 -.210E+01 -.382E+01 0.385E-02 -.392E-03 -.114E-02
-.206E+02 -.744E+02 0.108E+02 0.224E+02 0.797E+02 -.101E+02 -.183E+01 -.534E+01 -.660E+00 -.650E-03 -.511E-03 -.344E-03
0.624E+02 -.299E+02 0.370E+02 -.679E+02 0.301E+02 -.380E+02 0.550E+01 -.152E+00 0.105E+01 0.102E-03 -.107E-02 0.792E-03
-.303E+02 0.110E-01 0.713E+02 0.329E+02 -.224E+01 -.757E+02 -.256E+01 0.223E+01 0.443E+01 -.151E-02 -.580E-03 -.348E-03
0.292E+02 -.614E+02 -.391E+02 -.327E+02 0.657E+02 0.398E+02 0.350E+01 -.431E+01 -.711E+00 0.438E-03 0.458E-03 0.142E-03
-.700E+02 -.347E+02 -.141E+02 0.750E+02 0.368E+02 0.126E+02 -.501E+01 -.210E+01 0.148E+01 0.853E-04 0.818E-03 0.642E-03
-.149E+02 0.221E+02 -.723E+02 0.154E+02 -.248E+02 0.772E+02 -.523E+00 0.274E+01 -.495E+01 -.197E-03 0.903E-03 0.944E-03
-.646E+02 -.224E+02 0.369E+02 0.681E+02 0.260E+02 -.394E+02 -.352E+01 -.366E+01 0.244E+01 -.297E-04 -.120E-02 -.280E-03
-.253E+02 0.676E+02 0.363E+02 0.256E+02 -.726E+02 -.391E+02 -.273E+00 0.499E+01 0.277E+01 -.417E-03 -.220E-03 0.121E-02
-.465E+02 0.333E+02 -.519E+02 0.480E+02 -.341E+02 0.573E+02 -.150E+01 0.822E+00 -.542E+01 -.138E-04 -.309E-03 -.495E-03
0.164E+02 -.548E+02 -.511E+02 -.147E+02 0.587E+02 0.544E+02 -.176E+01 -.399E+01 -.339E+01 0.114E-02 -.397E-03 0.751E-03
0.483E+02 0.432E+02 -.458E+02 -.504E+02 -.473E+02 0.489E+02 0.219E+01 0.411E+01 -.315E+01 -.171E-04 -.926E-03 -.112E-03
0.649E+02 -.301E+02 0.277E+02 -.690E+02 0.322E+02 -.309E+02 0.409E+01 -.217E+01 0.325E+01 0.131E-03 0.892E-03 -.903E-03
0.243E+02 0.439E+02 0.265E+02 -.243E+02 -.438E+02 -.265E+02 0.665E-01 -.186E-01 0.180E-01 0.902E-04 0.627E-03 -.110E-02
-----------------------------------------------------------------------------------------------
-.793E+01 -.322E+02 -.111E+02 0.426E-13 -.114E-12 -.391E-13 0.789E+01 0.323E+02 0.111E+02 0.416E-01 -.543E-02 -.736E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.14058 6.41641 4.85028 0.016565 -0.037779 -0.061598
5.71470 7.91108 4.48197 0.007608 0.016849 -0.006252
5.58494 6.12579 6.39525 0.014444 0.012124 0.057339
5.77291 5.23185 3.86914 -0.058043 0.028079 0.005708
3.53744 6.27462 4.57706 -0.007809 -0.001931 -0.007430
5.41539 8.63655 3.28473 -0.005987 0.034506 -0.018733
6.06811 7.06324 7.36040 -0.010627 -0.012495 0.036028
7.12952 4.77052 3.96660 0.034570 0.005444 -0.009310
2.51753 6.80521 5.42206 -0.012140 0.033224 0.071799
5.77434 9.66795 3.41625 -0.014437 -0.036033 -0.001223
4.33037 8.65918 3.08684 0.032402 -0.008772 0.019090
5.92372 8.18871 2.41410 -0.001784 -0.000351 0.024615
5.37030 7.90614 7.49342 0.009702 -0.020518 -0.006257
7.04950 7.46708 7.06636 -0.001366 -0.004832 -0.019025
6.16951 6.53026 8.31732 -0.004999 0.011255 -0.029961
7.81132 5.49252 3.49160 0.005135 0.002565 0.007364
7.18274 3.81159 3.43221 -0.011214 0.010743 -0.008108
7.41829 4.61832 5.01721 0.010287 -0.000530 0.003532
2.88994 7.60098 6.09343 -0.020490 -0.044135 -0.059037
2.08916 5.99954 6.04026 0.016222 0.015566 -0.015870
1.72427 7.22809 4.78783 0.000558 -0.002756 0.000040
4.76912 3.89200 3.25154 0.001404 -0.000223 0.017290
-----------------------------------------------------------------------------------
total drift: -0.005624 0.012271 0.017659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0541344502 eV
energy without entropy= -115.9977688689 energy(sigma->0) = -116.03534592
d Force = 0.1561715E-03[ 0.151E-03, 0.162E-03] d Energy = 0.1608063E-03-0.463E-05
d Force = 0.2873438E+00[ 0.288E+00, 0.287E+00] d Ewald = 0.2873438E+00 0.378E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000161 1 .order -0.000156 -0.000162 -0.000151
(g-gl).g = 0.217E-02 g.g = 0.210E-02 gl.gl = 0.902E-03
g(Force) = 0.210E-02 g(Stress)= 0.000E+00 ortho =-0.110E-03
gamma = 2.40320
trial = 0.08780
opt step = 0.35120 (harmonic = 1.32826) maximal distance =0.01019554
next E = -116.055195 (d E = -0.00122)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1134591E-03 (-0.2140332E-01)
number of electron 57.0000117 magnetization
augmentation part 3.0725895 magnetization
free energy = -0.116054250069E+03 energy without entropy= -0.115997884340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2741758E-03 (-0.3496136E-03)
number of electron 57.0000117 magnetization
augmentation part 3.0725863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
1.1724
free energy = -0.116054524244E+03 energy without entropy= -0.115998158563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2040420E-04 (-0.1003249E-04)
number of electron 57.0000117 magnetization
augmentation part 3.0725924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6734
0.9744 2.3725
free energy = -0.116054503840E+03 energy without entropy= -0.115998138154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 154( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2133026E-05 (-0.7447896E-05)
number of electron 57.0000117 magnetization
augmentation part 3.0725924 magnetization
free energy = -0.116054505973E+03 energy without entropy= -0.115998140291E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6032 2 -79.7796 3 -79.7934 4 -80.2386 5 -79.7119
6 -58.8668 7 -58.9166 8 -58.9337 9 -58.9442 10 -41.0888
11 -41.1066 12 -41.1236 13 -41.1778 14 -41.1324 15 -41.1513
16 -41.2381 17 -41.1516 18 -41.1913 19 -41.2670 20 -41.1071
21 -41.1761 22 -39.1603
E-fermi : -2.8763 XC(G=0): -2.5479 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4411 2.00000
3 -24.2701 2.00000
4 -24.2020 2.00000
5 -16.6992 2.00000
6 -16.1168 2.00000
7 -16.0062 2.00000
8 -15.8900 2.00000
9 -12.5983 2.00000
10 -11.4013 2.00000
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12 -11.1969 2.00000
13 -10.3171 2.00000
14 -10.2525 2.00000
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23 -6.8762 2.00000
24 -6.6141 2.00000
25 -6.3859 2.00000
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29 -2.8718 0.96141
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33 1.0027 -0.00000
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35 1.1926 -0.00000
36 1.2358 -0.00000
37 1.8623 -0.00000
38 1.8958 -0.00000
39 2.0748 -0.00000
40 2.1571 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4416 2.00000
3 -24.2705 2.00000
4 -24.2025 2.00000
5 -16.6988 2.00000
6 -16.1168 2.00000
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10 -11.4012 2.00000
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13 -10.3192 2.00000
14 -10.2536 2.00000
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18 -9.7872 2.00000
19 -9.6991 2.00000
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24 -6.6146 2.00000
25 -6.3880 2.00000
26 -6.2171 2.00000
27 -6.0594 2.00000
28 -5.6930 2.00000
29 -2.8737 0.97759
30 0.0196 -0.00000
31 0.2084 -0.00000
32 0.7650 -0.00000
33 1.0779 -0.00000
34 1.3143 -0.00000
35 1.3687 -0.00000
36 1.4123 -0.00000
37 1.6098 -0.00000
38 1.6394 -0.00000
39 1.7857 -0.00000
40 2.1405 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4415 2.00000
3 -24.2705 2.00000
4 -24.2025 2.00000
5 -16.6992 2.00000
6 -16.1173 2.00000
7 -16.0065 2.00000
8 -15.8902 2.00000
9 -12.5987 2.00000
10 -11.4021 2.00000
11 -11.2390 2.00000
12 -11.1972 2.00000
13 -10.3160 2.00000
14 -10.2526 2.00000
15 -10.1092 2.00000
16 -10.0795 2.00000
17 -10.0217 2.00000
18 -9.7879 2.00000
19 -9.6964 2.00000
20 -9.6264 2.00000
21 -7.5928 2.00000
22 -7.1516 2.00000
23 -6.8767 2.00000
24 -6.6151 2.00000
25 -6.3868 2.00000
26 -6.2159 2.00000
27 -6.0596 2.00000
28 -5.6909 2.00000
29 -2.8794 1.02630
30 -0.0831 -0.00000
31 0.3251 -0.00000
32 0.8656 -0.00000
33 0.9285 -0.00000
34 1.1964 -0.00000
35 1.2203 -0.00000
36 1.4813 -0.00000
37 1.5815 -0.00000
38 1.6880 -0.00000
39 1.9175 -0.00000
40 2.2724 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4416 2.00000
3 -24.2706 2.00000
4 -24.2025 2.00000
5 -16.6992 2.00000
6 -16.1166 2.00000
7 -16.0073 2.00000
8 -15.8902 2.00000
9 -12.5979 2.00000
10 -11.4016 2.00000
11 -11.2398 2.00000
12 -11.1986 2.00000
13 -10.3177 2.00000
14 -10.2541 2.00000
15 -10.1032 2.00000
16 -10.0798 2.00000
17 -10.0220 2.00000
18 -9.7882 2.00000
19 -9.6960 2.00000
20 -9.6273 2.00000
21 -7.5942 2.00000
22 -7.1506 2.00000
23 -6.8776 2.00000
24 -6.6151 2.00000
25 -6.3870 2.00000
26 -6.2165 2.00000
27 -6.0601 2.00000
28 -5.6903 2.00000
29 -2.8723 0.96603
30 -0.0282 -0.00000
31 0.1519 -0.00000
32 0.8551 -0.00000
33 1.1610 -0.00000
34 1.2162 -0.00000
35 1.3125 -0.00000
36 1.4189 -0.00000
37 1.4881 -0.00000
38 1.6938 -0.00000
39 1.8577 -0.00000
40 2.2070 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4415 2.00000
3 -24.2706 2.00000
4 -24.2024 2.00000
5 -16.6987 2.00000
6 -16.1170 2.00000
7 -16.0065 2.00000
8 -15.8915 2.00000
9 -12.5979 2.00000
10 -11.4015 2.00000
11 -11.2390 2.00000
12 -11.1964 2.00000
13 -10.3174 2.00000
14 -10.2530 2.00000
15 -10.1096 2.00000
16 -10.0789 2.00000
17 -10.0199 2.00000
18 -9.7875 2.00000
19 -9.6994 2.00000
20 -9.6261 2.00000
21 -7.5942 2.00000
22 -7.1496 2.00000
23 -6.8752 2.00000
24 -6.6147 2.00000
25 -6.3883 2.00000
26 -6.2151 2.00000
27 -6.0596 2.00000
28 -5.6929 2.00000
29 -2.8806 1.03652
30 0.1992 -0.00000
31 0.2716 -0.00000
32 0.5719 -0.00000
33 0.7704 -0.00000
34 1.0940 -0.00000
35 1.2908 -0.00000
36 1.4656 -0.00000
37 1.6486 -0.00000
38 1.8553 -0.00000
39 1.9100 -0.00000
40 2.0446 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4415 2.00000
3 -24.2705 2.00000
4 -24.2025 2.00000
5 -16.6990 2.00000
6 -16.1168 2.00000
7 -16.0072 2.00000
8 -15.8902 2.00000
9 -12.5980 2.00000
10 -11.4020 2.00000
11 -11.2398 2.00000
12 -11.1981 2.00000
13 -10.3160 2.00000
14 -10.2537 2.00000
15 -10.1058 2.00000
16 -10.0799 2.00000
17 -10.0218 2.00000
18 -9.7886 2.00000
19 -9.6962 2.00000
20 -9.6265 2.00000
21 -7.5926 2.00000
22 -7.1514 2.00000
23 -6.8772 2.00000
24 -6.6153 2.00000
25 -6.3869 2.00000
26 -6.2143 2.00000
27 -6.0601 2.00000
28 -5.6901 2.00000
29 -2.8792 1.02432
30 0.1220 -0.00000
31 0.2469 -0.00000
32 0.5716 -0.00000
33 0.7599 -0.00000
34 1.0755 -0.00000
35 1.4000 -0.00000
36 1.5203 -0.00000
37 1.7363 -0.00000
38 1.7890 -0.00000
39 1.9220 -0.00000
40 2.1165 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4415 2.00000
3 -24.2705 2.00000
4 -24.2025 2.00000
5 -16.6986 2.00000
6 -16.1163 2.00000
7 -16.0073 2.00000
8 -15.8914 2.00000
9 -12.5971 2.00000
10 -11.4007 2.00000
11 -11.2398 2.00000
12 -11.1979 2.00000
13 -10.3191 2.00000
14 -10.2547 2.00000
15 -10.1036 2.00000
16 -10.0793 2.00000
17 -10.0203 2.00000
18 -9.7878 2.00000
19 -9.6990 2.00000
20 -9.6268 2.00000
21 -7.5960 2.00000
22 -7.1481 2.00000
23 -6.8759 2.00000
24 -6.6150 2.00000
25 -6.3882 2.00000
26 -6.2159 2.00000
27 -6.0598 2.00000
28 -5.6924 2.00000
29 -2.8736 0.97726
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33 0.6751 -0.00000
34 1.0626 -0.00000
35 1.4125 -0.00000
36 1.5863 -0.00000
37 1.7971 -0.00000
38 1.8426 -0.00000
39 1.9847 -0.00000
40 2.1860 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2158 2.00000
2 -24.4412 2.00000
3 -24.2701 2.00000
4 -24.2021 2.00000
5 -16.6983 2.00000
6 -16.1163 2.00000
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10 -11.4009 2.00000
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14 -10.2539 2.00000
15 -10.1056 2.00000
16 -10.0790 2.00000
17 -10.0197 2.00000
18 -9.7877 2.00000
19 -9.6988 2.00000
20 -9.6259 2.00000
21 -7.5939 2.00000
22 -7.1485 2.00000
23 -6.8750 2.00000
24 -6.6143 2.00000
25 -6.3875 2.00000
26 -6.2130 2.00000
27 -6.0592 2.00000
28 -5.6914 2.00000
29 -2.8799 1.03057
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31 0.4212 -0.00000
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36 1.2224 -0.00000
37 1.3498 -0.00000
38 2.0617 -0.00000
39 2.2485 -0.00000
40 2.3224 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.897 -6.857 -0.021 0.114 -0.079 0.002 -0.048 0.029
-6.857 3.829 0.054 -0.053 0.044 -0.011 0.025 -0.015
-0.021 0.054 5.867 0.039 0.222 -1.927 -0.026 -0.098
0.114 -0.053 0.039 5.849 0.347 -0.026 -1.919 -0.148
-0.079 0.044 0.222 0.347 5.937 -0.098 -0.147 -1.932
0.002 -0.011 -1.927 -0.026 -0.098 0.657 0.012 0.039
-0.048 0.025 -0.026 -1.919 -0.147 0.012 0.654 0.058
0.029 -0.015 -0.098 -0.148 -1.932 0.039 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 782.66141 377.27101 623.60730 -211.56115 93.43369 -21.73747
Hartree 1476.32705 1183.53651 1351.53772 -148.60048 58.30049 -29.16695
E(xc) -233.50881 -233.64845 -233.54554 -0.06121 0.22031 0.10243
Local -2877.40422 -2190.07448 -2594.78299 353.54870 -145.29502 53.93796
n-local -115.96817 -119.59852 -117.69581 -1.66611 0.81506 0.31584
augment 21.87120 22.78188 22.10070 0.49966 -0.50471 -0.21912
Kinetic 930.09154 943.33389 932.71275 7.80206 -6.93234 -3.20443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6824693 -4.1506428 -3.8183496 -0.0385322 0.0374902 0.0282594
in kB -5.8999688 -6.6500657 -6.1176731 -0.0617355 0.0600659 0.0452766
external PRESSURE = -6.2225692 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.940E+01 0.175E+02 0.526E+01 -.973E+01 -.155E+02 -.402E+01 0.332E+00 -.207E+01 -.129E+01 0.320E-02 -.825E-02 0.543E-03
-.127E+03 -.196E+03 -.342E+02 0.147E+03 0.208E+03 0.590E+02 -.197E+02 -.115E+02 -.248E+02 -.636E-02 -.410E-02 0.588E-02
-.181E+02 0.163E+03 -.188E+03 0.143E+02 -.196E+03 0.195E+03 0.381E+01 0.323E+02 -.681E+01 0.203E-02 -.612E-02 0.681E-02
0.294E+02 0.160E+03 0.175E+03 -.508E+02 -.169E+03 -.196E+03 0.214E+02 0.920E+01 0.212E+02 -.541E-02 0.665E-02 -.139E-01
0.190E+03 0.998E+02 0.131E+03 -.197E+03 -.119E+03 -.161E+03 0.667E+01 0.188E+02 0.292E+02 -.113E-01 -.553E-02 -.183E-03
0.692E+01 -.154E+03 0.160E+03 -.826E+01 0.158E+03 -.166E+03 0.133E+01 -.385E+01 0.566E+01 0.297E-02 0.518E-02 -.107E-01
-.766E+02 -.896E+02 -.185E+03 0.791E+02 0.941E+02 0.190E+03 -.253E+01 -.446E+01 -.484E+01 -.377E-04 -.902E-02 -.163E-02
-.185E+03 0.113E+03 0.386E+02 0.192E+03 -.116E+03 -.382E+02 -.693E+01 0.287E+01 -.386E+00 -.360E-02 0.719E-02 -.513E-02
0.190E+03 -.484E+02 -.861E+02 -.196E+03 0.506E+02 0.900E+02 0.529E+01 -.210E+01 -.383E+01 -.485E-02 -.938E-03 0.522E-03
-.206E+02 -.744E+02 0.107E+02 0.225E+02 0.797E+02 -.999E+01 -.183E+01 -.534E+01 -.670E+00 0.825E-03 0.102E-02 -.140E-02
0.623E+02 -.299E+02 0.371E+02 -.678E+02 0.301E+02 -.382E+02 0.550E+01 -.162E+00 0.106E+01 -.107E-02 0.355E-03 -.140E-02
-.305E+02 0.599E-02 0.712E+02 0.331E+02 -.223E+01 -.756E+02 -.258E+01 0.223E+01 0.442E+01 0.862E-03 -.424E-04 -.172E-02
0.292E+02 -.613E+02 -.392E+02 -.327E+02 0.656E+02 0.399E+02 0.350E+01 -.431E+01 -.725E+00 0.307E-03 -.129E-02 0.239E-03
-.700E+02 -.347E+02 -.141E+02 0.750E+02 0.368E+02 0.125E+02 -.501E+01 -.210E+01 0.149E+01 -.272E-03 -.142E-02 0.237E-03
-.150E+02 0.221E+02 -.723E+02 0.155E+02 -.249E+02 0.772E+02 -.530E+00 0.275E+01 -.495E+01 -.109E-03 -.603E-03 -.773E-03
-.646E+02 -.225E+02 0.368E+02 0.681E+02 0.262E+02 -.392E+02 -.352E+01 -.366E+01 0.242E+01 -.714E-04 0.778E-03 -.101E-02
-.254E+02 0.675E+02 0.365E+02 0.257E+02 -.725E+02 -.393E+02 -.285E+00 0.498E+01 0.278E+01 -.198E-03 -.685E-04 -.151E-02
-.464E+02 0.334E+02 -.518E+02 0.479E+02 -.342E+02 0.572E+02 -.150E+01 0.831E+00 -.541E+01 0.239E-03 0.937E-03 0.763E-03
0.165E+02 -.550E+02 -.509E+02 -.147E+02 0.589E+02 0.542E+02 -.176E+01 -.401E+01 -.338E+01 -.106E-02 -.745E-03 0.124E-03
0.482E+02 0.431E+02 -.460E+02 -.504E+02 -.472E+02 0.491E+02 0.219E+01 0.412E+01 -.317E+01 -.439E-03 0.509E-03 -.389E-03
0.649E+02 -.299E+02 0.278E+02 -.690E+02 0.321E+02 -.310E+02 0.409E+01 -.215E+01 0.326E+01 -.102E-03 -.404E-03 0.476E-03
0.242E+02 0.439E+02 0.263E+02 -.243E+02 -.439E+02 -.263E+02 0.662E-01 -.185E-01 0.181E-01 0.485E-03 0.134E-02 -.103E-02
-----------------------------------------------------------------------------------------------
-.798E+01 -.322E+02 -.111E+02 -.355E-14 0.497E-13 0.355E-14 0.801E+01 0.323E+02 0.111E+02 -.239E-01 -.146E-01 -.252E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13924 6.41546 4.84968 0.001964 -0.010228 -0.045726
5.71223 7.91150 4.48298 0.005279 0.013656 -0.030334
5.58424 6.12493 6.39495 0.006596 0.006865 0.038045
5.77232 5.23278 3.86767 -0.041999 0.009645 0.001920
3.53560 6.27378 4.57760 0.008885 0.000760 -0.002903
5.41673 8.63713 3.28401 -0.006405 0.030761 -0.000650
6.06814 7.06159 7.35995 -0.005618 -0.011350 0.036213
7.12968 4.77243 3.96545 0.039192 0.008082 -0.004897
2.51610 6.80546 5.42293 -0.000224 0.034990 0.049405
5.77562 9.66853 3.41736 -0.015109 -0.042556 -0.003372
4.33208 8.66140 3.08271 0.042413 -0.016991 0.022016
5.92852 8.18907 2.41520 -0.011375 0.002986 0.031306
5.37065 7.90395 7.49535 0.001694 -0.010443 -0.009718
7.04899 7.46549 7.06505 0.004750 0.001874 -0.019658
6.17079 6.52804 8.31599 -0.002672 0.004989 -0.017649
7.81149 5.49690 3.49324 -0.005303 -0.006120 0.012596
7.18507 3.81494 3.42813 -0.015428 0.019758 -0.000248
7.41764 4.61810 5.01646 0.004340 -0.000832 -0.012041
2.88739 7.60416 6.09110 -0.013101 -0.042951 -0.054978
2.08955 6.00109 6.04303 0.010728 0.003937 -0.003097
1.72214 7.22493 4.78784 -0.009154 0.002223 -0.003546
4.76951 3.88599 3.25918 0.000547 0.000946 0.017317
-----------------------------------------------------------------------------------
total drift: 0.006071 0.004908 0.016235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0545059731 eV
energy without entropy= -115.9981402912 energy(sigma->0) = -116.03571741
d Force = 0.3197837E-03[ 0.187E-03, 0.453E-03] d Energy = 0.3715229E-03-0.517E-04
d Force = 0.8715282E+00[ 0.879E+00, 0.864E+00] d Ewald = 0.8715309E+00-0.279E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8149223E-03 (-0.8630666E-01)
number of electron 57.0000127 magnetization
augmentation part 3.0719327 magnetization
free energy = -0.116053688918E+03 energy without entropy= -0.115997322874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1146848E-02 (-0.1451384E-02)
number of electron 57.0000127 magnetization
augmentation part 3.0720030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
1.1424
free energy = -0.116054835766E+03 energy without entropy= -0.115998469824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.8819453E-04 (-0.4211057E-04)
number of electron 57.0000127 magnetization
augmentation part 3.0719608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6826
0.9615 2.4038
free energy = -0.116054747571E+03 energy without entropy= -0.115998381600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6768155E-05 (-0.3452206E-04)
number of electron 57.0000127 magnetization
augmentation part 3.0718737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
2.3981 0.8349 0.8349
free energy = -0.116054754340E+03 energy without entropy= -0.115998388376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 155( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7339802E-05 (-0.5525317E-05)
number of electron 57.0000127 magnetization
augmentation part 3.0718737 magnetization
free energy = -0.116054747000E+03 energy without entropy= -0.115998381091E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6038 2 -79.7696 3 -79.7880 4 -80.2464 5 -79.7070
6 -58.8691 7 -58.9083 8 -58.9434 9 -58.9395 10 -41.0844
11 -41.1036 12 -41.1223 13 -41.1771 14 -41.1303 15 -41.1512
16 -41.2371 17 -41.1533 18 -41.1877 19 -41.2688 20 -41.1167
21 -41.1781 22 -39.1665
E-fermi : -2.8892 XC(G=0): -2.5489 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2100 2.00000
2 -24.4392 2.00000
3 -24.2633 2.00000
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12 -11.1922 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2637 2.00000
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29 -2.8865 0.97770
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34 1.3162 -0.00000
35 1.3674 -0.00000
36 1.4128 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2105 2.00000
2 -24.4396 2.00000
3 -24.2637 2.00000
4 -24.1868 2.00000
5 -16.6980 2.00000
6 -16.1161 2.00000
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8 -15.8933 2.00000
9 -12.5949 2.00000
10 -11.3985 2.00000
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13 -10.3143 2.00000
14 -10.2491 2.00000
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16 -10.0775 2.00000
17 -10.0190 2.00000
18 -9.7870 2.00000
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20 -9.6193 2.00000
21 -7.5952 2.00000
22 -7.1492 2.00000
23 -6.8754 2.00000
24 -6.6069 2.00000
25 -6.3903 2.00000
26 -6.2163 2.00000
27 -6.0547 2.00000
28 -5.6880 2.00000
29 -2.8923 1.02647
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31 0.3244 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2104 2.00000
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3 -24.2637 2.00000
4 -24.1868 2.00000
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24 -6.6069 2.00000
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27 -6.0551 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2104 2.00000
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3 -24.2637 2.00000
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28 -5.6900 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2104 2.00000
2 -24.4396 2.00000
3 -24.2637 2.00000
4 -24.1868 2.00000
5 -16.6978 2.00000
6 -16.1157 2.00000
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8 -15.8933 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2637 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2101 2.00000
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3 -24.2633 2.00000
4 -24.1863 2.00000
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24 -6.6061 2.00000
25 -6.3910 2.00000
26 -6.2134 2.00000
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39 2.2497 -0.00000
40 2.3200 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.108 0.001 0.001 15.137 0.002 0.001
-0.005 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.877 -6.845 -0.028 0.105 -0.075 0.005 -0.045 0.027
-6.845 3.822 0.058 -0.047 0.042 -0.012 0.022 -0.014
-0.028 0.058 5.859 0.052 0.212 -1.924 -0.031 -0.094
0.105 -0.047 0.052 5.839 0.339 -0.031 -1.915 -0.145
-0.075 0.042 0.212 0.339 5.930 -0.094 -0.144 -1.930
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-0.045 0.022 -0.031 -1.915 -0.144 0.014 0.653 0.057
0.027 -0.014 -0.094 -0.145 -1.930 0.038 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 783.17567 375.77174 622.80663 -210.65342 93.67380 -23.69767
Hartree 1476.92105 1182.19453 1350.68596 -147.89240 58.00116 -30.30009
E(xc) -233.49438 -233.62963 -233.52922 -0.05922 0.21959 0.09894
Local -2878.57023 -2187.21530 -2593.11051 351.96605 -145.16106 56.91334
n-local -115.94503 -119.58612 -117.68427 -1.67471 0.83516 0.27545
augment 21.87365 22.78041 22.09712 0.49705 -0.50599 -0.21079
Kinetic 930.03508 943.25929 932.57928 7.81214 -7.00570 -3.04961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7566704 -4.1775524 -3.9074792 -0.0045132 0.0569736 0.0295804
in kB -6.0188521 -6.6931797 -6.2604745 -0.0072310 0.0912818 0.0473930
external PRESSURE = -6.3241688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.972E+01 0.177E+02 0.541E+01 -.100E+02 -.156E+02 -.417E+01 0.297E+00 -.203E+01 -.125E+01 0.424E-02 -.904E-02 0.743E-04
-.125E+03 -.197E+03 -.346E+02 0.145E+03 0.208E+03 0.595E+02 -.195E+02 -.116E+02 -.249E+02 -.624E-02 -.404E-02 0.636E-02
-.179E+02 0.163E+03 -.188E+03 0.140E+02 -.196E+03 0.195E+03 0.385E+01 0.322E+02 -.676E+01 0.475E-02 -.619E-02 0.661E-02
0.293E+02 0.160E+03 0.176E+03 -.507E+02 -.169E+03 -.197E+03 0.214E+02 0.925E+01 0.213E+02 -.753E-02 0.781E-02 -.191E-01
0.190E+03 0.100E+03 0.131E+03 -.197E+03 -.119E+03 -.160E+03 0.674E+01 0.188E+02 0.291E+02 -.172E-01 -.796E-02 -.866E-03
0.633E+01 -.153E+03 0.160E+03 -.763E+01 0.157E+03 -.165E+03 0.129E+01 -.383E+01 0.567E+01 0.525E-02 0.525E-02 -.122E-01
-.768E+02 -.895E+02 -.185E+03 0.793E+02 0.940E+02 0.190E+03 -.253E+01 -.446E+01 -.484E+01 0.996E-03 -.105E-01 -.169E-02
-.185E+03 0.113E+03 0.387E+02 0.192E+03 -.116E+03 -.383E+02 -.693E+01 0.287E+01 -.391E+00 -.105E-02 0.723E-02 -.683E-02
0.190E+03 -.486E+02 -.862E+02 -.195E+03 0.508E+02 0.900E+02 0.528E+01 -.210E+01 -.386E+01 -.650E-02 -.153E-02 -.201E-03
-.207E+02 -.743E+02 0.105E+02 0.225E+02 0.796E+02 -.979E+01 -.183E+01 -.533E+01 -.689E+00 0.129E-02 0.135E-02 -.162E-02
0.621E+02 -.299E+02 0.374E+02 -.675E+02 0.301E+02 -.385E+02 0.548E+01 -.182E+00 0.109E+01 -.161E-02 0.263E-03 -.177E-02
-.309E+02 -.369E-02 0.709E+02 0.335E+02 -.221E+01 -.753E+02 -.261E+01 0.223E+01 0.439E+01 0.131E-02 -.351E-03 -.206E-02
0.292E+02 -.613E+02 -.394E+02 -.328E+02 0.656E+02 0.402E+02 0.351E+01 -.432E+01 -.753E+00 0.730E-03 -.158E-02 0.435E-03
-.700E+02 -.347E+02 -.140E+02 0.751E+02 0.368E+02 0.125E+02 -.501E+01 -.210E+01 0.150E+01 -.400E-03 -.171E-02 0.310E-03
-.152E+02 0.223E+02 -.723E+02 0.157E+02 -.250E+02 0.772E+02 -.544E+00 0.276E+01 -.495E+01 -.844E-05 -.569E-03 -.851E-03
-.645E+02 -.227E+02 0.365E+02 0.680E+02 0.264E+02 -.388E+02 -.351E+01 -.368E+01 0.238E+01 0.588E-03 0.926E-03 -.152E-02
-.256E+02 0.672E+02 0.368E+02 0.259E+02 -.721E+02 -.396E+02 -.308E+00 0.496E+01 0.281E+01 0.150E-03 -.761E-03 -.223E-02
-.463E+02 0.335E+02 -.517E+02 0.478E+02 -.344E+02 0.571E+02 -.149E+01 0.849E+00 -.540E+01 0.893E-03 0.772E-03 0.117E-02
0.165E+02 -.553E+02 -.505E+02 -.147E+02 0.593E+02 0.538E+02 -.175E+01 -.405E+01 -.335E+01 -.152E-02 -.130E-02 -.192E-03
0.481E+02 0.430E+02 -.463E+02 -.502E+02 -.471E+02 0.495E+02 0.218E+01 0.412E+01 -.320E+01 -.508E-03 0.838E-03 -.847E-03
0.650E+02 -.296E+02 0.279E+02 -.691E+02 0.317E+02 -.312E+02 0.411E+01 -.212E+01 0.328E+01 0.138E-03 -.737E-03 0.617E-03
0.241E+02 0.441E+02 0.258E+02 -.241E+02 -.440E+02 -.258E+02 0.656E-01 -.189E-01 0.184E-01 0.390E-03 0.125E-02 -.190E-02
-----------------------------------------------------------------------------------------------
-.819E+01 -.322E+02 -.111E+02 0.497E-13 -.142E-13 0.149E-12 0.819E+01 0.322E+02 0.112E+02 -.219E-01 -.206E-01 -.383E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13656 6.41355 4.84847 -0.017320 0.039730 -0.004481
5.70731 7.91235 4.48498 -0.019174 0.012454 -0.064409
5.58283 6.12320 6.39435 -0.014458 -0.012494 -0.001199
5.77112 5.23464 3.86473 -0.015212 -0.017141 -0.016822
3.53192 6.27210 4.57867 0.023376 -0.001174 0.010277
5.41941 8.63828 3.28256 0.004169 0.029121 0.029705
6.06820 7.05831 7.35904 0.004174 -0.018232 0.034630
7.13001 4.77624 3.96314 0.052308 0.021464 0.000689
2.51326 6.80596 5.42467 0.018775 0.040384 0.007021
5.77818 9.66969 3.41960 -0.012899 -0.055014 -0.008355
4.33549 8.66583 3.07447 0.064984 -0.032601 0.026136
5.93812 8.18979 2.41742 -0.026922 0.010772 0.044345
5.37134 7.89957 7.49922 -0.011603 0.007371 -0.017059
7.04797 7.46230 7.06244 0.018579 0.013277 -0.021816
6.17334 6.52361 8.31333 0.004388 -0.008528 0.004594
7.81181 5.50567 3.49651 -0.024980 -0.022473 0.022761
7.18971 3.82163 3.41996 -0.021450 0.038857 0.014150
7.41634 4.61764 5.01495 -0.005046 -0.000102 -0.042854
2.88227 7.61051 6.08645 0.001671 -0.041166 -0.047953
2.09035 6.00419 6.04857 0.001703 -0.018037 0.022723
1.71787 7.21860 4.78785 -0.025955 0.011136 -0.009159
4.77031 3.87397 3.27448 0.000892 0.002397 0.017079
-----------------------------------------------------------------------------------
total drift: -0.023413 -0.005856 0.017462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0547469998 eV
energy without entropy= -115.9983810911 energy(sigma->0) = -116.03595836
d Force = 0.1205788E-03[-0.133E-03, 0.374E-03] d Energy = 0.2410267E-03-0.120E-03
d Force = 0.1785671E+01[ 0.181E+01, 0.176E+01] d Ewald = 0.1785695E+01-0.237E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2267440E-03 (-0.9693366E-02)
number of electron 57.0000126 magnetization
augmentation part 3.0720483 magnetization
free energy = -0.116054981084E+03 energy without entropy= -0.115998615135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1398478E-03 (-0.1686738E-03)
number of electron 57.0000126 magnetization
augmentation part 3.0718644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
1.1617
free energy = -0.116055120931E+03 energy without entropy= -0.115998755061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 156( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.7301844E-05 (-0.4329504E-05)
number of electron 57.0000126 magnetization
augmentation part 3.0718644 magnetization
free energy = -0.116055113630E+03 energy without entropy= -0.115998747754E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6033 2 -79.7650 3 -79.7876 4 -80.2463 5 -79.7063
6 -58.8648 7 -58.9079 8 -58.9409 9 -58.9418 10 -41.0937
11 -41.1043 12 -41.1225 13 -41.1730 14 -41.1256 15 -41.1573
16 -41.2495 17 -41.1534 18 -41.1898 19 -41.2811 20 -41.1145
21 -41.1776 22 -39.1670
E-fermi : -2.8911 XC(G=0): -2.5494 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2611 2.00000
4 -24.1855 2.00000
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20 -9.6217 2.00000
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22 -7.1500 2.00000
23 -6.8753 2.00000
24 -6.6068 2.00000
25 -6.3913 2.00000
26 -6.2152 2.00000
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28 -5.6867 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2064 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2610 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2607 2.00000
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25 -6.3921 2.00000
26 -6.2123 2.00000
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40 2.3190 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.869 -6.840 -0.032 0.104 -0.079 0.007 -0.045 0.029
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-0.032 0.061 5.855 0.053 0.211 -1.923 -0.031 -0.094
0.104 -0.047 0.053 5.835 0.337 -0.031 -1.913 -0.144
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0.029 -0.015 -0.094 -0.144 -1.930 0.037 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 783.31863 375.53334 622.49222 -210.14306 93.28380 -24.27984
Hartree 1477.14760 1181.90183 1350.39557 -147.66213 57.73455 -30.72273
E(xc) -233.49901 -233.63181 -233.53228 -0.05826 0.21881 0.09788
Local -2878.97429 -2186.63202 -2592.49118 351.29217 -144.51864 57.90767
n-local -115.94615 -119.60983 -117.71227 -1.67390 0.83049 0.26360
augment 21.87373 22.77844 22.09702 0.49464 -0.50535 -0.20861
Kinetic 930.08119 943.27743 932.61770 7.78139 -6.99639 -3.00530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7507688 -4.1350854 -3.8856865 0.0308475 0.0472649 0.0526771
in kB -6.0093968 -6.6251400 -6.2255588 0.0494232 0.0757268 0.0843981
external PRESSURE = -6.2866986 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.967E+01 0.177E+02 0.541E+01 -.100E+02 -.156E+02 -.418E+01 0.330E+00 -.203E+01 -.122E+01 0.246E-02 0.296E-02 -.273E-02
-.125E+03 -.197E+03 -.348E+02 0.144E+03 0.208E+03 0.597E+02 -.194E+02 -.115E+02 -.250E+02 0.337E-01 -.104E-01 0.339E-02
-.178E+02 0.163E+03 -.188E+03 0.139E+02 -.196E+03 0.194E+03 0.386E+01 0.322E+02 -.674E+01 0.145E-01 0.157E-01 0.347E-02
0.293E+02 0.160E+03 0.176E+03 -.506E+02 -.169E+03 -.197E+03 0.213E+02 0.929E+01 0.213E+02 0.157E-01 -.456E-02 0.125E-01
0.190E+03 0.100E+03 0.131E+03 -.197E+03 -.119E+03 -.160E+03 0.678E+01 0.188E+02 0.291E+02 0.140E-01 0.923E-02 -.146E-01
0.616E+01 -.153E+03 0.160E+03 -.743E+01 0.157E+03 -.165E+03 0.129E+01 -.385E+01 0.567E+01 -.694E-02 -.812E-02 0.120E-02
-.768E+02 -.895E+02 -.185E+03 0.794E+02 0.939E+02 0.190E+03 -.253E+01 -.445E+01 -.485E+01 0.104E-02 0.992E-02 0.158E-02
-.185E+03 0.113E+03 0.387E+02 0.192E+03 -.116E+03 -.383E+02 -.694E+01 0.286E+01 -.395E+00 0.180E-02 -.108E-01 0.197E-02
0.190E+03 -.487E+02 -.861E+02 -.195E+03 0.508E+02 0.900E+02 0.527E+01 -.213E+01 -.387E+01 0.187E-02 -.399E-02 -.359E-02
-.207E+02 -.744E+02 0.104E+02 0.225E+02 0.797E+02 -.974E+01 -.183E+01 -.535E+01 -.695E+00 -.375E-03 0.956E-03 -.245E-03
0.621E+02 -.299E+02 0.375E+02 -.675E+02 0.301E+02 -.386E+02 0.548E+01 -.183E+00 0.110E+01 -.160E-02 -.168E-02 0.117E-02
-.311E+02 0.718E-02 0.709E+02 0.337E+02 -.222E+01 -.752E+02 -.262E+01 0.223E+01 0.438E+01 -.184E-02 -.149E-02 -.145E-02
0.292E+02 -.612E+02 -.395E+02 -.327E+02 0.656E+02 0.402E+02 0.350E+01 -.432E+01 -.757E+00 0.106E-02 0.754E-03 -.144E-03
-.700E+02 -.347E+02 -.139E+02 0.750E+02 0.368E+02 0.124E+02 -.501E+01 -.210E+01 0.151E+01 -.386E-03 0.142E-02 0.103E-02
-.152E+02 0.223E+02 -.723E+02 0.158E+02 -.251E+02 0.773E+02 -.549E+00 0.277E+01 -.496E+01 -.287E-03 0.168E-02 0.156E-02
-.646E+02 -.228E+02 0.364E+02 0.681E+02 0.265E+02 -.387E+02 -.351E+01 -.369E+01 0.238E+01 0.137E-02 -.175E-02 -.123E-02
-.257E+02 0.671E+02 0.369E+02 0.260E+02 -.721E+02 -.397E+02 -.310E+00 0.495E+01 0.281E+01 -.671E-04 -.168E-02 0.169E-02
-.462E+02 0.336E+02 -.517E+02 0.477E+02 -.345E+02 0.571E+02 -.148E+01 0.859E+00 -.540E+01 0.859E-03 -.127E-02 -.127E-03
0.164E+02 -.555E+02 -.505E+02 -.147E+02 0.595E+02 0.538E+02 -.175E+01 -.407E+01 -.335E+01 0.177E-02 0.670E-04 0.194E-02
0.480E+02 0.430E+02 -.464E+02 -.502E+02 -.471E+02 0.496E+02 0.217E+01 0.412E+01 -.320E+01 -.439E-03 -.140E-02 -.890E-03
0.650E+02 -.294E+02 0.279E+02 -.692E+02 0.316E+02 -.312E+02 0.411E+01 -.211E+01 0.328E+01 0.130E-03 0.108E-02 -.147E-02
0.240E+02 0.441E+02 0.256E+02 -.241E+02 -.441E+02 -.256E+02 0.655E-01 -.191E-01 0.186E-01 -.186E-03 0.255E-03 -.236E-02
-----------------------------------------------------------------------------------------------
-.835E+01 -.323E+02 -.112E+02 -.639E-13 -.497E-13 -.227E-12 0.827E+01 0.323E+02 0.112E+02 0.783E-01 -.315E-02 0.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13550 6.41342 4.84804 -0.001570 0.041705 0.005334
5.70553 7.91276 4.48485 -0.010892 0.002805 -0.042840
5.58222 6.12251 6.39414 -0.016821 -0.005527 -0.010829
5.77056 5.23503 3.86360 0.003454 -0.017246 -0.008426
3.53103 6.27156 4.57913 0.009204 0.002294 0.013346
5.42031 8.63899 3.28246 0.009660 0.004087 0.020890
6.06827 7.05706 7.35916 0.008986 -0.007846 0.007915
7.13073 4.77770 3.96242 0.015815 0.016425 -0.001479
2.51258 6.80660 5.42531 -0.001708 0.001096 -0.022313
5.77883 9.66941 3.42020 -0.003660 -0.028897 -0.005157
4.33734 8.66685 3.07217 0.047650 -0.032337 0.021685
5.94083 8.19014 2.41865 -0.028242 0.012975 0.039914
5.37142 7.89827 7.50024 -0.011123 0.005498 -0.017228
7.04787 7.46146 7.06136 0.009481 0.009568 -0.016464
6.17419 6.52210 8.31254 0.006031 -0.017739 0.018054
7.81162 5.50817 3.49782 -0.014464 -0.007741 0.013394
7.19092 3.82421 3.41755 -0.019159 0.035003 0.012396
7.41587 4.61750 5.01396 -0.002450 -0.001223 -0.032983
2.88067 7.61204 6.08441 0.014829 -0.017813 -0.027784
2.09062 6.00495 6.05059 0.005480 -0.007781 0.019004
1.71622 7.21673 4.78774 -0.021266 0.009703 -0.003651
4.77057 3.87020 3.27952 0.000764 0.002992 0.017222
-----------------------------------------------------------------------------------
total drift: -0.008642 -0.002207 0.019293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0551136295 eV
energy without entropy= -115.9987477538 energy(sigma->0) = -116.03632500
d Force = 0.3643575E-03[ 0.270E-03, 0.459E-03] d Energy = 0.3666298E-03-0.227E-05
d Force = 0.4098477E+00[ 0.413E+00, 0.407E+00] d Ewald = 0.4098475E+00 0.238E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000367 1 .order -0.000364 -0.000459 -0.000270
(g-gl).g = 0.143E-02 g.g = 0.204E-02 gl.gl = 0.210E-02
g(Force) = 0.204E-02 g(Stress)= 0.000E+00 ortho =-0.252E-03
gamma = 0.67767
trial = 0.24584
opt step = 0.59572 (harmonic = 0.59572) maximal distance =0.01221049
next E = -116.055303 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3963745E-04 (-0.1941214E-01)
number of electron 57.0000124 magnetization
augmentation part 3.0720426 magnetization
free energy = -0.116055081294E+03 energy without entropy= -0.115998715255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2499434E-03 (-0.3172993E-03)
number of electron 57.0000124 magnetization
augmentation part 3.0717945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
1.2482
free energy = -0.116055331237E+03 energy without entropy= -0.115998965328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1151053E-04 (-0.1145723E-04)
number of electron 57.0000124 magnetization
augmentation part 3.0718959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
0.9794 2.1938
free energy = -0.116055319727E+03 energy without entropy= -0.115998953865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 157( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9718410E-06 (-0.3770488E-05)
number of electron 57.0000124 magnetization
augmentation part 3.0718959 magnetization
free energy = -0.116055320699E+03 energy without entropy= -0.115998954856E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6024 2 -79.7657 3 -79.7819 4 -80.2396 5 -79.7053
6 -58.8589 7 -58.9064 8 -58.9405 9 -58.9396 10 -41.1004
11 -41.1097 12 -41.1192 13 -41.1723 14 -41.1208 15 -41.1629
16 -41.2600 17 -41.1586 18 -41.1972 19 -41.2966 20 -41.1104
21 -41.1743 22 -39.1670
E-fermi : -2.8928 XC(G=0): -2.5515 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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26 -6.2159 2.00000
27 -6.0506 2.00000
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29 -2.8902 0.97777
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31 0.2119 -0.00000
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33 1.0707 -0.00000
34 1.3189 -0.00000
35 1.3649 -0.00000
36 1.4135 -0.00000
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39 1.7854 -0.00000
40 2.1371 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1997 2.00000
2 -24.4256 2.00000
3 -24.2562 2.00000
4 -24.1853 2.00000
5 -16.6984 2.00000
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8 -15.8999 2.00000
9 -12.5915 2.00000
10 -11.3932 2.00000
11 -11.2290 2.00000
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13 -10.3115 2.00000
14 -10.2468 2.00000
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18 -9.7893 2.00000
19 -9.6906 2.00000
20 -9.6244 2.00000
21 -7.5986 2.00000
22 -7.1509 2.00000
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24 -6.6044 2.00000
25 -6.3916 2.00000
26 -6.2145 2.00000
27 -6.0508 2.00000
28 -5.6846 2.00000
29 -2.8960 1.02662
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31 0.3232 -0.00000
32 0.8613 -0.00000
33 0.9272 -0.00000
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37 1.5800 -0.00000
38 1.6856 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1996 2.00000
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3 -24.2562 2.00000
4 -24.1853 2.00000
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11 -11.2297 2.00000
12 -11.1910 2.00000
13 -10.3131 2.00000
14 -10.2483 2.00000
15 -10.1011 2.00000
16 -10.0729 2.00000
17 -10.0152 2.00000
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19 -9.6902 2.00000
20 -9.6253 2.00000
21 -7.5998 2.00000
22 -7.1499 2.00000
23 -6.8749 2.00000
24 -6.6045 2.00000
25 -6.3920 2.00000
26 -6.2153 2.00000
27 -6.0513 2.00000
28 -5.6840 2.00000
29 -2.8888 0.96586
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32 0.8480 -0.00000
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36 1.4161 -0.00000
37 1.4856 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1997 2.00000
2 -24.4256 2.00000
3 -24.2562 2.00000
4 -24.1852 2.00000
5 -16.6979 2.00000
6 -16.1171 2.00000
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11 -11.2290 2.00000
12 -11.1887 2.00000
13 -10.3130 2.00000
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15 -10.1074 2.00000
16 -10.0720 2.00000
17 -10.0132 2.00000
18 -9.7889 2.00000
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23 -6.8725 2.00000
24 -6.6040 2.00000
25 -6.3931 2.00000
26 -6.2138 2.00000
27 -6.0508 2.00000
28 -5.6865 2.00000
29 -2.8972 1.03660
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35 1.2898 -0.00000
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39 1.9075 -0.00000
40 2.0417 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1997 2.00000
2 -24.4256 2.00000
3 -24.2562 2.00000
4 -24.1852 2.00000
5 -16.6982 2.00000
6 -16.1169 2.00000
7 -16.0043 2.00000
8 -15.8999 2.00000
9 -12.5908 2.00000
10 -11.3932 2.00000
11 -11.2297 2.00000
12 -11.1906 2.00000
13 -10.3115 2.00000
14 -10.2478 2.00000
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18 -9.7900 2.00000
19 -9.6904 2.00000
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24 -6.6046 2.00000
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26 -6.2128 2.00000
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28 -5.6837 2.00000
29 -2.8957 1.02411
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31 0.2445 -0.00000
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40 2.1151 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1997 2.00000
2 -24.4256 2.00000
3 -24.2561 2.00000
4 -24.1852 2.00000
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40 2.1805 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1994 2.00000
2 -24.4253 2.00000
3 -24.2558 2.00000
4 -24.1848 2.00000
5 -16.6975 2.00000
6 -16.1164 2.00000
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24 -6.6037 2.00000
25 -6.3924 2.00000
26 -6.2117 2.00000
27 -6.0504 2.00000
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29 -2.8964 1.03025
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39 2.2497 -0.00000
40 2.3176 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.008 0.001 8.109 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.858 -6.834 -0.028 0.100 -0.089 0.005 -0.043 0.032
-6.834 3.816 0.058 -0.045 0.050 -0.013 0.021 -0.017
-0.028 0.058 5.850 0.052 0.211 -1.921 -0.031 -0.094
0.100 -0.045 0.052 5.825 0.335 -0.031 -1.909 -0.143
-0.089 0.050 0.211 0.335 5.932 -0.094 -0.143 -1.930
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-0.043 0.021 -0.031 -1.909 -0.143 0.014 0.650 0.057
0.032 -0.017 -0.094 -0.143 -1.930 0.037 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 783.51712 375.19284 622.04100 -209.41599 92.72581 -25.11042
Hartree 1477.42730 1181.51371 1349.94049 -147.33393 57.33698 -31.30529
E(xc) -233.50814 -233.63679 -233.53892 -0.05684 0.21741 0.09648
Local -2879.50496 -2185.83625 -2591.56019 350.32945 -143.56915 59.30408
n-local -115.94197 -119.64327 -117.74624 -1.67546 0.82962 0.24979
augment 21.87350 22.77519 22.09634 0.49145 -0.50380 -0.20536
Kinetic 930.12342 943.28765 932.65783 7.74451 -6.97945 -2.94818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7662085 -4.0994023 -3.8621531 0.0831837 0.0574205 0.0810876
in kB -6.0341339 -6.5679694 -6.1878541 0.1332750 0.0919978 0.1299167
external PRESSURE = -6.2633191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.960E+01 0.177E+02 0.543E+01 -.996E+01 -.156E+02 -.421E+01 0.374E+00 -.201E+01 -.120E+01 0.187E-02 -.294E-02 -.185E-02
-.124E+03 -.196E+03 -.351E+02 0.144E+03 0.208E+03 0.601E+02 -.193E+02 -.115E+02 -.250E+02 -.191E-02 0.298E-02 -.916E-02
-.177E+02 0.163E+03 -.188E+03 0.138E+02 -.196E+03 0.194E+03 0.389E+01 0.322E+02 -.671E+01 0.221E-02 -.268E-02 0.466E-02
0.292E+02 0.160E+03 0.176E+03 -.505E+02 -.169E+03 -.198E+03 0.213E+02 0.934E+01 0.214E+02 0.352E-02 0.950E-03 -.834E-02
0.190E+03 0.100E+03 0.131E+03 -.197E+03 -.119E+03 -.160E+03 0.684E+01 0.189E+02 0.290E+02 -.767E-03 -.146E-02 -.223E-02
0.588E+01 -.153E+03 0.160E+03 -.714E+01 0.157E+03 -.166E+03 0.127E+01 -.387E+01 0.567E+01 0.157E-02 0.152E-02 -.449E-02
-.769E+02 -.893E+02 -.185E+03 0.795E+02 0.938E+02 0.190E+03 -.253E+01 -.443E+01 -.486E+01 0.884E-03 -.357E-02 0.197E-02
-.185E+03 0.112E+03 0.387E+02 0.191E+03 -.115E+03 -.383E+02 -.695E+01 0.284E+01 -.396E+00 0.426E-03 0.352E-02 -.356E-02
0.190E+03 -.488E+02 -.861E+02 -.195E+03 0.509E+02 0.899E+02 0.524E+01 -.216E+01 -.389E+01 -.200E-02 0.148E-02 0.899E-03
-.208E+02 -.745E+02 0.104E+02 0.226E+02 0.798E+02 -.966E+01 -.184E+01 -.536E+01 -.704E+00 -.725E-04 -.134E-02 -.105E-02
0.621E+02 -.299E+02 0.377E+02 -.675E+02 0.301E+02 -.388E+02 0.549E+01 -.187E+00 0.112E+01 0.106E-02 -.148E-03 -.119E-03
-.313E+02 0.176E-01 0.708E+02 0.339E+02 -.224E+01 -.752E+02 -.263E+01 0.223E+01 0.437E+01 -.526E-03 0.537E-03 0.390E-03
0.292E+02 -.612E+02 -.395E+02 -.327E+02 0.655E+02 0.403E+02 0.350E+01 -.431E+01 -.763E+00 -.100E-05 -.299E-03 0.386E-03
-.700E+02 -.347E+02 -.139E+02 0.750E+02 0.368E+02 0.123E+02 -.500E+01 -.210E+01 0.152E+01 0.452E-03 -.452E-03 0.397E-03
-.153E+02 0.224E+02 -.723E+02 0.159E+02 -.252E+02 0.773E+02 -.556E+00 0.278E+01 -.496E+01 0.158E-05 -.279E-03 0.290E-03
-.646E+02 -.230E+02 0.363E+02 0.681E+02 0.267E+02 -.386E+02 -.352E+01 -.372E+01 0.238E+01 -.245E-03 -.473E-03 -.442E-03
-.257E+02 0.670E+02 0.371E+02 0.260E+02 -.720E+02 -.399E+02 -.312E+00 0.495E+01 0.283E+01 0.183E-03 0.735E-03 -.281E-03
-.461E+02 0.337E+02 -.517E+02 0.476E+02 -.346E+02 0.571E+02 -.147E+01 0.871E+00 -.541E+01 0.411E-03 0.671E-03 -.668E-03
0.164E+02 -.557E+02 -.503E+02 -.146E+02 0.598E+02 0.537E+02 -.176E+01 -.410E+01 -.335E+01 -.402E-03 -.253E-03 0.447E-03
0.479E+02 0.429E+02 -.465E+02 -.501E+02 -.470E+02 0.497E+02 0.216E+01 0.411E+01 -.320E+01 -.581E-03 0.169E-03 0.163E-04
0.651E+02 -.292E+02 0.279E+02 -.692E+02 0.313E+02 -.312E+02 0.411E+01 -.208E+01 0.328E+01 -.323E-03 0.385E-03 0.939E-06
0.240E+02 0.442E+02 0.254E+02 -.240E+02 -.442E+02 -.254E+02 0.653E-01 -.191E-01 0.183E-01 0.337E-03 0.109E-02 -.131E-02
-----------------------------------------------------------------------------------------------
-.841E+01 -.323E+02 -.111E+02 -.995E-13 -.213E-13 -.711E-14 0.841E+01 0.323E+02 0.111E+02 0.611E-02 0.150E-03 -.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13400 6.41323 4.84742 0.017707 0.045184 0.017380
5.70299 7.91335 4.48466 -0.003197 -0.015161 -0.019404
5.58134 6.12152 6.39385 -0.019864 0.000244 -0.023928
5.76976 5.23558 3.86199 0.028074 -0.017932 -0.001387
3.52976 6.27078 4.57979 -0.004750 0.010763 0.017869
5.42159 8.64001 3.28231 0.012053 -0.035038 0.009968
6.06837 7.05528 7.35934 0.014831 0.014915 -0.027639
7.13176 4.77978 3.96140 -0.037295 0.002746 -0.000767
2.51162 6.80751 5.42621 -0.030201 -0.057195 -0.063729
5.77976 9.66900 3.42106 0.010419 0.012345 0.000349
4.33997 8.66830 3.06890 0.023130 -0.032767 0.016124
5.94470 8.19065 2.42039 -0.029396 0.014307 0.032644
5.37153 7.89642 7.50169 -0.009472 0.003532 -0.017187
7.04772 7.46025 7.05982 -0.002896 0.005736 -0.008456
6.17542 6.51996 8.31142 0.009375 -0.030617 0.040422
7.81135 5.51174 3.49967 0.002606 0.013431 -0.000118
7.19265 3.82788 3.41411 -0.015939 0.031349 0.011884
7.41521 4.61729 5.01256 0.000867 -0.003433 -0.020935
2.87839 7.61420 6.08151 0.036324 0.018979 0.003075
2.09101 6.00604 6.05347 0.011395 0.005580 0.013858
1.71386 7.21406 4.78759 -0.015336 0.008422 0.002537
4.77094 3.86483 3.28669 0.001567 0.004612 0.017442
-----------------------------------------------------------------------------------
total drift: 0.003238 -0.000601 0.024637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0553206986 eV
energy without entropy= -115.9989548560 energy(sigma->0) = -116.03653208
d Force = 0.1698922E-03[-0.440E-04, 0.384E-03] d Energy = 0.2070691E-03-0.372E-04
d Force = 0.5932402E+00[ 0.599E+00, 0.587E+00] d Ewald = 0.5932395E+00 0.711E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2847888E-03 (-0.6867092E-02)
number of electron 57.0000122 magnetization
augmentation part 3.0721618 magnetization
free energy = -0.116055604516E+03 energy without entropy= -0.115999238737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9641932E-04 (-0.1227395E-03)
number of electron 57.0000122 magnetization
augmentation part 3.0722958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
1.1724
free energy = -0.116055700935E+03 energy without entropy= -0.115999335212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 158( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7144422E-05 (-0.5405472E-05)
number of electron 57.0000122 magnetization
augmentation part 3.0722958 magnetization
free energy = -0.116055693790E+03 energy without entropy= -0.115999328118E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6037 2 -79.7675 3 -79.7844 4 -80.2393 5 -79.7041
6 -58.8595 7 -58.9076 8 -58.9374 9 -58.9405 10 -41.1017
11 -41.1122 12 -41.1271 13 -41.1692 14 -41.1226 15 -41.1574
16 -41.2624 17 -41.1603 18 -41.1977 19 -41.2869 20 -41.1103
21 -41.1775 22 -39.1655
E-fermi : -2.8928 XC(G=0): -2.5504 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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25 -6.3913 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.008 0.001 8.109 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
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-0.018 0.052 5.850 0.043 0.216 -1.921 -0.027 -0.096
0.108 -0.050 0.043 5.824 0.336 -0.027 -1.909 -0.144
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0.032 -0.017 -0.096 -0.144 -1.929 0.038 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 784.26110 375.01501 621.68685 -209.02548 91.84611 -25.68032
Hartree 1478.00967 1181.41898 1349.61403 -147.12799 56.96270 -31.69065
E(xc) -233.51426 -233.64371 -233.54683 -0.05684 0.21659 0.09523
Local -2880.79388 -2185.56622 -2590.88333 349.75590 -142.38128 60.22941
n-local -115.97245 -119.65899 -117.76741 -1.65704 0.80365 0.25106
augment 21.87398 22.77620 22.10002 0.48862 -0.50002 -0.20312
Kinetic 930.15440 943.32377 932.73489 7.70089 -6.91037 -2.91485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7339188 -4.0874240 -3.8142469 0.0780613 0.0373854 0.0867664
in kB -5.9824000 -6.5487780 -6.1111000 0.1250681 0.0598980 0.1390151
external PRESSURE = -6.2140927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.960E+01 0.178E+02 0.556E+01 -.996E+01 -.157E+02 -.432E+01 0.370E+00 -.206E+01 -.123E+01 0.178E-02 0.666E-02 -.175E-02
-.124E+03 -.196E+03 -.353E+02 0.143E+03 0.208E+03 0.603E+02 -.192E+02 -.115E+02 -.250E+02 0.316E-01 0.423E-02 0.941E-02
-.177E+02 0.163E+03 -.188E+03 0.137E+02 -.196E+03 0.194E+03 0.391E+01 0.322E+02 -.673E+01 0.206E-01 0.176E-01 0.148E-01
0.294E+02 0.159E+03 0.176E+03 -.507E+02 -.169E+03 -.198E+03 0.213E+02 0.934E+01 0.214E+02 0.134E-02 0.101E-01 0.146E-01
0.190E+03 0.100E+03 0.131E+03 -.197E+03 -.119E+03 -.160E+03 0.679E+01 0.189E+02 0.290E+02 0.149E-01 0.611E-02 -.175E-01
0.572E+01 -.153E+03 0.160E+03 -.696E+01 0.157E+03 -.166E+03 0.126E+01 -.387E+01 0.568E+01 -.416E-02 -.370E-02 0.555E-02
-.770E+02 -.892E+02 -.185E+03 0.796E+02 0.936E+02 0.190E+03 -.254E+01 -.444E+01 -.486E+01 0.102E-02 0.761E-02 0.456E-02
-.185E+03 0.112E+03 0.387E+02 0.192E+03 -.115E+03 -.384E+02 -.694E+01 0.284E+01 -.400E+00 0.482E-02 -.512E-02 0.257E-02
0.190E+03 -.488E+02 -.861E+02 -.195E+03 0.509E+02 0.899E+02 0.526E+01 -.215E+01 -.388E+01 0.542E-02 0.192E-02 0.931E-04
-.208E+02 -.745E+02 0.103E+02 0.226E+02 0.799E+02 -.963E+01 -.184E+01 -.536E+01 -.706E+00 -.596E-03 -.752E-03 0.246E-03
0.621E+02 -.299E+02 0.378E+02 -.676E+02 0.301E+02 -.389E+02 0.550E+01 -.188E+00 0.113E+01 -.797E-03 -.102E-02 0.127E-02
-.314E+02 0.176E-01 0.708E+02 0.340E+02 -.225E+01 -.752E+02 -.264E+01 0.224E+01 0.438E+01 -.117E-02 -.983E-03 -.101E-02
0.292E+02 -.612E+02 -.396E+02 -.327E+02 0.655E+02 0.403E+02 0.350E+01 -.431E+01 -.767E+00 0.169E-02 0.142E-03 -.108E-03
-.700E+02 -.347E+02 -.138E+02 0.750E+02 0.369E+02 0.123E+02 -.500E+01 -.211E+01 0.152E+01 -.861E-03 0.125E-02 0.978E-03
-.154E+02 0.224E+02 -.722E+02 0.159E+02 -.252E+02 0.772E+02 -.557E+00 0.277E+01 -.495E+01 -.473E-03 0.264E-02 -.443E-03
-.646E+02 -.231E+02 0.362E+02 0.681E+02 0.268E+02 -.385E+02 -.352E+01 -.372E+01 0.237E+01 0.794E-03 -.112E-02 -.541E-03
-.258E+02 0.670E+02 0.372E+02 0.261E+02 -.720E+02 -.400E+02 -.316E+00 0.495E+01 0.284E+01 0.351E-03 -.159E-02 0.122E-02
-.461E+02 0.338E+02 -.518E+02 0.476E+02 -.347E+02 0.572E+02 -.147E+01 0.880E+00 -.542E+01 0.750E-03 -.355E-03 0.393E-03
0.164E+02 -.558E+02 -.502E+02 -.147E+02 0.599E+02 0.536E+02 -.175E+01 -.410E+01 -.334E+01 0.137E-02 -.647E-03 0.960E-03
0.478E+02 0.428E+02 -.466E+02 -.500E+02 -.469E+02 0.498E+02 0.215E+01 0.410E+01 -.322E+01 0.905E-04 -.646E-03 -.340E-03
0.651E+02 -.292E+02 0.279E+02 -.692E+02 0.313E+02 -.312E+02 0.412E+01 -.208E+01 0.328E+01 0.633E-03 0.146E-02 -.108E-02
0.240E+02 0.442E+02 0.253E+02 -.240E+02 -.442E+02 -.253E+02 0.653E-01 -.193E-01 0.184E-01 -.461E-03 0.179E-03 -.197E-02
-----------------------------------------------------------------------------------------------
-.853E+01 -.324E+02 -.111E+02 -.604E-13 -.142E-13 -.107E-12 0.845E+01 0.323E+02 0.111E+02 0.786E-01 0.439E-01 0.319E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13343 6.41382 4.84734 0.013067 0.010369 0.001359
5.70150 7.91346 4.48426 0.005724 -0.014576 0.001821
5.58055 6.12097 6.39333 -0.011489 0.007275 -0.010661
5.76974 5.23561 3.86106 0.004767 0.007560 0.011363
3.52898 6.27051 4.58044 0.004741 0.002149 0.003878
5.42249 8.64004 3.28237 0.010714 -0.015306 0.012458
6.06865 7.05450 7.35902 0.005404 -0.000731 -0.010509
7.13177 4.78099 3.96081 -0.036336 0.011783 -0.003494
2.51062 6.80715 5.42575 -0.016731 -0.032817 -0.032667
5.78045 9.66896 3.42156 0.011966 0.015166 0.001084
4.34181 8.66862 3.06730 0.005787 -0.031076 0.011212
5.94643 8.19115 2.42188 -0.016043 0.004370 0.011072
5.37146 7.89543 7.50225 -0.004889 -0.000038 -0.017354
7.04759 7.45965 7.05882 -0.000012 0.005569 -0.008985
6.17625 6.51828 8.31140 0.008871 -0.019250 0.019725
7.81123 5.51396 3.50072 0.004414 0.016260 -0.002622
7.19338 3.83043 3.41235 -0.011528 0.017099 0.003880
7.41484 4.61712 5.01145 0.003556 -0.005104 -0.008805
2.87766 7.61571 6.07991 0.025559 0.004363 -0.008332
2.09140 6.00674 6.05531 0.009327 0.004756 0.011241
1.71229 7.21269 4.78754 -0.019293 0.006957 -0.003227
4.77117 3.86187 3.29100 0.002425 0.005221 0.017562
-----------------------------------------------------------------------------------
total drift: -0.004414 -0.001509 0.027825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0556937905 eV
energy without entropy= -115.9993281178 energy(sigma->0) = -116.03690523
d Force = 0.3479669E-03[ 0.260E-03, 0.436E-03] d Energy = 0.3730919E-03-0.251E-04
d Force =-0.2120119E+00[-0.210E+00,-0.214E+00] d Ewald =-0.2120123E+00 0.479E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000373 1 .order -0.000348 -0.000436 -0.000260
(g-gl).g = 0.127E-02 g.g = 0.146E-02 gl.gl = 0.204E-02
g(Force) = 0.146E-02 g(Stress)= 0.000E+00 ortho =-0.126E-03
gamma = 0.62536
trial = 0.31582
opt step = 0.77991 (harmonic = 0.77991) maximal distance =0.01065316
next E = -116.055859 (d E = -0.00054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2238540E-05 (-0.1467690E-01)
number of electron 57.0000118 magnetization
augmentation part 3.0727013 magnetization
free energy = -0.116055703173E+03 energy without entropy= -0.115999337564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1958481E-03 (-0.2533868E-03)
number of electron 57.0000118 magnetization
augmentation part 3.0729034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
1.2135
free energy = -0.116055899022E+03 energy without entropy= -0.115999533477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1988600E-04 (-0.1194062E-04)
number of electron 57.0000118 magnetization
augmentation part 3.0728662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
0.9574 2.1191
free energy = -0.116055879136E+03 energy without entropy= -0.115999513672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 159( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2238617E-05 (-0.2717392E-05)
number of electron 57.0000118 magnetization
augmentation part 3.0728662 magnetization
free energy = -0.116055876897E+03 energy without entropy= -0.115999511426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6062 2 -79.7772 3 -79.7850 4 -80.2316 5 -79.7048
6 -58.8563 7 -58.9144 8 -58.9309 9 -58.9397 10 -41.1010
11 -41.1197 12 -41.1365 13 -41.1714 14 -41.1286 15 -41.1513
16 -41.2593 17 -41.1640 18 -41.1993 19 -41.2734 20 -41.1077
21 -41.1781 22 -39.1624
E-fermi : -2.8915 XC(G=0): -2.5471 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2012 2.00000
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3 -24.2587 2.00000
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40 2.1559 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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26 -6.2197 2.00000
27 -6.0501 2.00000
28 -5.6868 2.00000
29 -2.8889 0.97777
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31 0.2140 -0.00000
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34 1.3210 -0.00000
35 1.3663 -0.00000
36 1.4147 -0.00000
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38 1.6373 -0.00000
39 1.7919 -0.00000
40 2.1390 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2016 2.00000
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3 -24.2592 2.00000
4 -24.2039 2.00000
5 -16.6983 2.00000
6 -16.1176 2.00000
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8 -15.8952 2.00000
9 -12.5946 2.00000
10 -11.3954 2.00000
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12 -11.1936 2.00000
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22 -7.1444 2.00000
23 -6.8688 2.00000
24 -6.6090 2.00000
25 -6.3898 2.00000
26 -6.2183 2.00000
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31 0.3290 -0.00000
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38 1.6888 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2015 2.00000
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3 -24.2592 2.00000
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25 -6.3901 2.00000
26 -6.2191 2.00000
27 -6.0508 2.00000
28 -5.6841 2.00000
29 -2.8875 0.96564
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35 1.3172 -0.00000
36 1.4220 -0.00000
37 1.4866 -0.00000
38 1.6983 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2015 2.00000
2 -24.4258 2.00000
3 -24.2592 2.00000
4 -24.2038 2.00000
5 -16.6978 2.00000
6 -16.1173 2.00000
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24 -6.6085 2.00000
25 -6.3913 2.00000
26 -6.2175 2.00000
27 -6.0504 2.00000
28 -5.6866 2.00000
29 -2.8959 1.03679
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35 1.2924 -0.00000
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38 1.8578 -0.00000
39 1.9127 -0.00000
40 2.0478 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2016 2.00000
2 -24.4257 2.00000
3 -24.2592 2.00000
4 -24.2038 2.00000
5 -16.6981 2.00000
6 -16.1171 2.00000
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8 -15.8951 2.00000
9 -12.5939 2.00000
10 -11.3954 2.00000
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12 -11.1944 2.00000
13 -10.3111 2.00000
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25 -6.3899 2.00000
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29 -2.8944 1.02409
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40 2.1208 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2016 2.00000
2 -24.4258 2.00000
3 -24.2591 2.00000
4 -24.2038 2.00000
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40 2.1861 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2012 2.00000
2 -24.4255 2.00000
3 -24.2588 2.00000
4 -24.2034 2.00000
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25 -6.3906 2.00000
26 -6.2154 2.00000
27 -6.0499 2.00000
28 -5.6852 2.00000
29 -2.8951 1.03029
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39 2.2498 -0.00000
40 2.3203 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.008 0.001 8.109 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.852 -6.830 0.002 0.120 -0.089 -0.007 -0.051 0.033
-6.830 3.813 0.040 -0.057 0.050 -0.006 0.026 -0.017
0.002 0.040 5.851 0.029 0.224 -1.922 -0.022 -0.099
0.120 -0.057 0.029 5.821 0.338 -0.022 -1.908 -0.144
-0.089 0.050 0.224 0.338 5.924 -0.099 -0.144 -1.927
-0.007 -0.006 -1.922 -0.022 -0.099 0.655 0.010 0.039
-0.051 0.026 -0.022 -1.908 -0.144 0.010 0.650 0.057
0.033 -0.017 -0.099 -0.144 -1.927 0.039 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 785.35199 374.75017 621.16593 -208.45188 90.55157 -26.51964
Hartree 1478.83825 1181.28809 1349.12559 -146.81419 56.41881 -32.23774
E(xc) -233.52439 -233.65458 -233.55925 -0.05672 0.21533 0.09347
Local -2882.65989 -2185.17721 -2589.87935 348.89941 -140.64133 61.56741
n-local -116.01401 -119.67731 -117.79749 -1.63120 0.76661 0.25146
augment 21.87412 22.77686 22.10480 0.48440 -0.49436 -0.19961
Kinetic 930.19169 943.36774 932.84020 7.63511 -6.81323 -2.87010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6947051 -4.0787162 -3.7520383 0.0649313 0.0033975 0.0852592
in kB -5.9195727 -6.5348266 -6.0114306 0.1040314 0.0054434 0.1366004
external PRESSURE = -6.1552766 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.961E+01 0.179E+02 0.575E+01 -.997E+01 -.158E+02 -.449E+01 0.360E+00 -.213E+01 -.128E+01 0.340E-02 0.457E-02 -.645E-03
-.123E+03 -.196E+03 -.356E+02 0.143E+03 0.208E+03 0.607E+02 -.191E+02 -.115E+02 -.251E+02 0.486E-02 0.397E-02 -.332E-02
-.175E+02 0.163E+03 -.188E+03 0.136E+02 -.196E+03 0.194E+03 0.397E+01 0.323E+02 -.675E+01 0.183E-02 0.293E-02 -.977E-03
0.297E+02 0.159E+03 0.177E+03 -.511E+02 -.169E+03 -.198E+03 0.214E+02 0.934E+01 0.214E+02 0.648E-02 0.401E-02 -.332E-02
0.190E+03 0.101E+03 0.131E+03 -.196E+03 -.120E+03 -.160E+03 0.673E+01 0.189E+02 0.290E+02 0.351E-02 0.315E-02 -.289E-02
0.547E+01 -.154E+03 0.160E+03 -.671E+01 0.158E+03 -.166E+03 0.124E+01 -.387E+01 0.570E+01 0.158E-02 -.345E-02 0.161E-02
-.772E+02 -.890E+02 -.185E+03 0.797E+02 0.934E+02 0.190E+03 -.256E+01 -.444E+01 -.485E+01 0.191E-02 0.218E-02 0.358E-03
-.185E+03 0.112E+03 0.388E+02 0.192E+03 -.115E+03 -.384E+02 -.694E+01 0.284E+01 -.402E+00 -.823E-04 0.279E-02 -.914E-03
0.190E+03 -.488E+02 -.860E+02 -.195E+03 0.510E+02 0.899E+02 0.528E+01 -.213E+01 -.385E+01 0.610E-03 0.102E-02 -.598E-03
-.208E+02 -.745E+02 0.103E+02 0.227E+02 0.799E+02 -.959E+01 -.184E+01 -.537E+01 -.708E+00 -.752E-04 -.204E-02 -.265E-03
0.621E+02 -.299E+02 0.379E+02 -.676E+02 0.301E+02 -.391E+02 0.551E+01 -.191E+00 0.115E+01 0.130E-02 -.683E-03 0.434E-03
-.316E+02 0.127E-01 0.709E+02 0.342E+02 -.227E+01 -.753E+02 -.266E+01 0.224E+01 0.439E+01 -.723E-03 0.176E-03 0.811E-03
0.292E+02 -.611E+02 -.396E+02 -.327E+02 0.654E+02 0.404E+02 0.350E+01 -.430E+01 -.773E+00 0.101E-03 0.756E-03 -.806E-04
-.699E+02 -.347E+02 -.138E+02 0.749E+02 0.369E+02 0.122E+02 -.500E+01 -.211E+01 0.153E+01 0.660E-03 0.647E-03 -.202E-03
-.154E+02 0.224E+02 -.721E+02 0.160E+02 -.252E+02 0.770E+02 -.558E+00 0.277E+01 -.494E+01 0.162E-03 0.226E-03 0.735E-03
-.646E+02 -.232E+02 0.361E+02 0.682E+02 0.269E+02 -.384E+02 -.352E+01 -.373E+01 0.236E+01 -.580E-03 -.555E-04 -.712E-04
-.259E+02 0.670E+02 0.373E+02 0.262E+02 -.720E+02 -.402E+02 -.321E+00 0.495E+01 0.286E+01 -.663E-04 0.579E-03 0.220E-03
-.461E+02 0.339E+02 -.518E+02 0.476E+02 -.348E+02 0.572E+02 -.147E+01 0.892E+00 -.542E+01 -.162E-04 0.857E-03 -.348E-03
0.164E+02 -.559E+02 -.501E+02 -.147E+02 0.599E+02 0.534E+02 -.175E+01 -.410E+01 -.331E+01 0.679E-03 0.221E-03 0.659E-03
0.478E+02 0.428E+02 -.468E+02 -.499E+02 -.468E+02 0.500E+02 0.214E+01 0.409E+01 -.323E+01 -.353E-03 -.205E-03 0.120E-03
0.651E+02 -.291E+02 0.279E+02 -.693E+02 0.312E+02 -.312E+02 0.413E+01 -.208E+01 0.328E+01 -.293E-03 0.700E-03 -.584E-03
0.239E+02 0.443E+02 0.251E+02 -.240E+02 -.443E+02 -.251E+02 0.653E-01 -.193E-01 0.182E-01 0.153E-03 0.778E-03 -.127E-02
-----------------------------------------------------------------------------------------------
-.859E+01 -.324E+02 -.110E+02 0.426E-13 -.135E-12 -.131E-12 0.856E+01 0.324E+02 0.111E+02 0.251E-01 0.231E-01 -.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13258 6.41467 4.84721 0.001607 -0.040874 -0.024895
5.69933 7.91361 4.48368 0.025188 -0.015202 0.033706
5.57938 6.12015 6.39255 0.002555 0.021876 0.010282
5.76971 5.23567 3.85970 -0.024864 0.042934 0.031833
3.52782 6.27011 4.58138 0.021141 -0.006895 -0.016221
5.42382 8.64010 3.28247 0.006251 0.012427 0.016039
6.06906 7.05335 7.35855 -0.010461 -0.021045 0.012521
7.13179 4.78278 3.95994 -0.036954 0.023724 -0.006892
2.50914 6.80662 5.42507 0.003202 0.002294 0.013846
5.78146 9.66890 3.42228 0.014331 0.021321 0.003164
4.34451 8.66908 3.06494 -0.022316 -0.029262 0.004677
5.94898 8.19189 2.42406 0.004571 -0.012682 -0.022858
5.37134 7.89397 7.50307 0.003187 -0.006666 -0.017355
7.04741 7.45878 7.05735 0.002660 0.005385 -0.008541
6.17747 6.51582 8.31138 0.007149 -0.000497 -0.012510
7.81106 5.51722 3.50226 0.007600 0.020270 -0.006472
7.19446 3.83417 3.40977 -0.005482 -0.005016 -0.007975
7.41431 4.61687 5.00982 0.007473 -0.008342 0.010157
2.87659 7.61794 6.07757 0.009152 -0.018305 -0.025671
2.09198 6.00777 6.05800 0.006249 0.003318 0.007079
1.71000 7.21067 4.78748 -0.025882 0.004546 -0.011949
4.77151 3.85752 3.29734 0.003643 0.006689 0.018036
-----------------------------------------------------------------------------------
total drift: -0.003619 0.002265 0.027108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0558768969 eV
energy without entropy= -115.9995114255 energy(sigma->0) = -116.03708841
d Force = 0.1615848E-03[-0.584E-04, 0.382E-03] d Energy = 0.1831064E-03-0.215E-04
d Force =-0.3051261E+00[-0.301E+00,-0.309E+00] d Ewald =-0.3051274E+00 0.129E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2235213E-03 (-0.6625164E-02)
number of electron 57.0000114 magnetization
augmentation part 3.0730041 magnetization
free energy = -0.116056102657E+03 energy without entropy= -0.115999737224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7540202E-04 (-0.9729940E-04)
number of electron 57.0000114 magnetization
augmentation part 3.0734354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
1.1980
free energy = -0.116056178059E+03 energy without entropy= -0.115999812603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 160( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6879236E-05 (-0.3428883E-05)
number of electron 57.0000114 magnetization
augmentation part 3.0734354 magnetization
free energy = -0.116056171180E+03 energy without entropy= -0.115999805799E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6053 2 -79.7780 3 -79.7825 4 -80.2360 5 -79.7035
6 -58.8585 7 -58.9121 8 -58.9327 9 -58.9408 10 -41.1022
11 -41.1180 12 -41.1381 13 -41.1673 14 -41.1241 15 -41.1510
16 -41.2573 17 -41.1612 18 -41.1940 19 -41.2699 20 -41.1097
21 -41.1757 22 -39.1645
E-fermi : -2.8952 XC(G=0): -2.5456 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2049 2.00000
2 -24.4306 2.00000
3 -24.2574 2.00000
4 -24.2051 2.00000
5 -16.6991 2.00000
6 -16.1165 2.00000
7 -16.0118 2.00000
8 -15.8947 2.00000
9 -12.5950 2.00000
10 -11.3970 2.00000
11 -11.2340 2.00000
12 -11.1947 2.00000
13 -10.3132 2.00000
14 -10.2482 2.00000
15 -10.1098 2.00000
16 -10.0761 2.00000
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18 -9.7962 2.00000
19 -9.6904 2.00000
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21 -7.5921 2.00000
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23 -6.8685 2.00000
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29 -2.8907 0.96189
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33 1.0058 -0.00000
34 1.0453 -0.00000
35 1.1910 -0.00000
36 1.2396 -0.00000
37 1.8637 -0.00000
38 1.8952 -0.00000
39 2.0772 -0.00000
40 2.1562 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2053 2.00000
2 -24.4310 2.00000
3 -24.2578 2.00000
4 -24.2055 2.00000
5 -16.6987 2.00000
6 -16.1164 2.00000
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10 -11.3969 2.00000
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12 -11.1945 2.00000
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14 -10.2492 2.00000
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19 -9.6940 2.00000
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21 -7.5943 2.00000
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23 -6.8681 2.00000
24 -6.6062 2.00000
25 -6.3924 2.00000
26 -6.2209 2.00000
27 -6.0473 2.00000
28 -5.6864 2.00000
29 -2.8926 0.97774
30 0.0170 -0.00000
31 0.2147 -0.00000
32 0.7676 -0.00000
33 1.0752 -0.00000
34 1.3216 -0.00000
35 1.3671 -0.00000
36 1.4156 -0.00000
37 1.6086 -0.00000
38 1.6389 -0.00000
39 1.7926 -0.00000
40 2.1402 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2053 2.00000
2 -24.4310 2.00000
3 -24.2578 2.00000
4 -24.2056 2.00000
5 -16.6991 2.00000
6 -16.1169 2.00000
7 -16.0120 2.00000
8 -15.8950 2.00000
9 -12.5954 2.00000
10 -11.3977 2.00000
11 -11.2345 2.00000
12 -11.1950 2.00000
13 -10.3121 2.00000
14 -10.2482 2.00000
15 -10.1128 2.00000
16 -10.0767 2.00000
17 -10.0194 2.00000
18 -9.7969 2.00000
19 -9.6915 2.00000
20 -9.6312 2.00000
21 -7.5916 2.00000
22 -7.1416 2.00000
23 -6.8691 2.00000
24 -6.6067 2.00000
25 -6.3910 2.00000
26 -6.2194 2.00000
27 -6.0476 2.00000
28 -5.6843 2.00000
29 -2.8984 1.02690
30 -0.0837 -0.00000
31 0.3304 -0.00000
32 0.8634 -0.00000
33 0.9293 -0.00000
34 1.1978 -0.00000
35 1.2176 -0.00000
36 1.4819 -0.00000
37 1.5863 -0.00000
38 1.6894 -0.00000
39 1.9305 -0.00000
40 2.2770 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2052 2.00000
2 -24.4310 2.00000
3 -24.2578 2.00000
4 -24.2056 2.00000
5 -16.6991 2.00000
6 -16.1162 2.00000
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10 -11.3973 2.00000
11 -11.2354 2.00000
12 -11.1963 2.00000
13 -10.3137 2.00000
14 -10.2499 2.00000
15 -10.1068 2.00000
16 -10.0772 2.00000
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19 -9.6909 2.00000
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21 -7.5927 2.00000
22 -7.1406 2.00000
23 -6.8698 2.00000
24 -6.6068 2.00000
25 -6.3914 2.00000
26 -6.2203 2.00000
27 -6.0480 2.00000
28 -5.6837 2.00000
29 -2.8911 0.96560
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31 0.1506 -0.00000
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33 1.1662 -0.00000
34 1.2189 -0.00000
35 1.3177 -0.00000
36 1.4228 -0.00000
37 1.4876 -0.00000
38 1.7007 -0.00000
39 1.8506 -0.00000
40 2.2047 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2053 2.00000
2 -24.4310 2.00000
3 -24.2578 2.00000
4 -24.2055 2.00000
5 -16.6986 2.00000
6 -16.1166 2.00000
7 -16.0120 2.00000
8 -15.8962 2.00000
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10 -11.3971 2.00000
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12 -11.1942 2.00000
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14 -10.2485 2.00000
15 -10.1131 2.00000
16 -10.0761 2.00000
17 -10.0176 2.00000
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20 -9.6308 2.00000
21 -7.5929 2.00000
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24 -6.6062 2.00000
25 -6.3925 2.00000
26 -6.2186 2.00000
27 -6.0476 2.00000
28 -5.6863 2.00000
29 -2.8996 1.03682
30 0.1959 -0.00000
31 0.2758 -0.00000
32 0.5735 -0.00000
33 0.7753 -0.00000
34 1.0984 -0.00000
35 1.2933 -0.00000
36 1.4616 -0.00000
37 1.6408 -0.00000
38 1.8588 -0.00000
39 1.9143 -0.00000
40 2.0500 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2053 2.00000
2 -24.4309 2.00000
3 -24.2578 2.00000
4 -24.2055 2.00000
5 -16.6989 2.00000
6 -16.1165 2.00000
7 -16.0127 2.00000
8 -15.8949 2.00000
9 -12.5947 2.00000
10 -11.3977 2.00000
11 -11.2354 2.00000
12 -11.1958 2.00000
13 -10.3120 2.00000
14 -10.2493 2.00000
15 -10.1094 2.00000
16 -10.0772 2.00000
17 -10.0195 2.00000
18 -9.7975 2.00000
19 -9.6914 2.00000
20 -9.6312 2.00000
21 -7.5914 2.00000
22 -7.1414 2.00000
23 -6.8696 2.00000
24 -6.6069 2.00000
25 -6.3911 2.00000
26 -6.2178 2.00000
27 -6.0480 2.00000
28 -5.6835 2.00000
29 -2.8981 1.02411
30 0.1230 -0.00000
31 0.2460 -0.00000
32 0.5771 -0.00000
33 0.7593 -0.00000
34 1.0727 -0.00000
35 1.4035 -0.00000
36 1.5240 -0.00000
37 1.7376 -0.00000
38 1.7876 -0.00000
39 1.9245 -0.00000
40 2.1227 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2053 2.00000
2 -24.4309 2.00000
3 -24.2577 2.00000
4 -24.2055 2.00000
5 -16.6985 2.00000
6 -16.1159 2.00000
7 -16.0128 2.00000
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10 -11.3964 2.00000
11 -11.2356 2.00000
12 -11.1955 2.00000
13 -10.3152 2.00000
14 -10.2503 2.00000
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17 -10.0181 2.00000
18 -9.7968 2.00000
19 -9.6940 2.00000
20 -9.6317 2.00000
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23 -6.8682 2.00000
24 -6.6067 2.00000
25 -6.3927 2.00000
26 -6.2196 2.00000
27 -6.0477 2.00000
28 -5.6858 2.00000
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36 1.5924 -0.00000
37 1.7944 -0.00000
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39 1.9856 -0.00000
40 2.1878 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2050 2.00000
2 -24.4307 2.00000
3 -24.2574 2.00000
4 -24.2051 2.00000
5 -16.6982 2.00000
6 -16.1160 2.00000
7 -16.0126 2.00000
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10 -11.3965 2.00000
11 -11.2352 2.00000
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13 -10.3132 2.00000
14 -10.2494 2.00000
15 -10.1092 2.00000
16 -10.0763 2.00000
17 -10.0174 2.00000
18 -9.7967 2.00000
19 -9.6940 2.00000
20 -9.6306 2.00000
21 -7.5925 2.00000
22 -7.1385 2.00000
23 -6.8674 2.00000
24 -6.6059 2.00000
25 -6.3918 2.00000
26 -6.2166 2.00000
27 -6.0472 2.00000
28 -5.6848 2.00000
29 -2.8988 1.03028
30 0.3972 -0.00000
31 0.4176 -0.00000
32 0.4876 -0.00000
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34 0.8845 -0.00000
35 0.9453 -0.00000
36 1.2215 -0.00000
37 1.3527 -0.00000
38 2.0619 -0.00000
39 2.2510 -0.00000
40 2.3205 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.006 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.108 0.001 0.001 15.136 0.002 0.001
-0.006 -0.008 0.001 8.109 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.863 -6.837 0.001 0.114 -0.088 -0.006 -0.049 0.032
-6.837 3.817 0.040 -0.054 0.049 -0.006 0.025 -0.017
0.001 0.040 5.859 0.032 0.223 -1.925 -0.023 -0.099
0.114 -0.054 0.032 5.823 0.334 -0.023 -1.908 -0.143
-0.088 0.049 0.223 0.334 5.929 -0.099 -0.142 -1.929
-0.006 -0.006 -1.925 -0.023 -0.099 0.656 0.011 0.039
-0.049 0.025 -0.023 -1.908 -0.142 0.011 0.650 0.056
0.032 -0.017 -0.099 -0.143 -1.929 0.039 0.056 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 786.19857 374.65347 620.97357 -208.10915 90.23471 -27.12107
Hartree 1479.51783 1181.19372 1349.09982 -146.55593 56.17477 -32.59760
E(xc) -233.52687 -233.65786 -233.56305 -0.05587 0.21341 0.09313
Local -2884.16954 -2184.98224 -2589.68729 348.31032 -140.10441 62.49901
n-local -116.00678 -119.66757 -117.79979 -1.63140 0.76891 0.23300
augment 21.87612 22.78008 22.10954 0.48322 -0.49238 -0.19612
Kinetic 930.16007 943.38319 932.87589 7.61440 -6.75623 -2.83210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7030604 -4.0496792 -3.7437765 0.0556041 0.0387785 0.0782502
in kB -5.9329594 -6.4883043 -5.9981939 0.0890877 0.0621300 0.1253706
external PRESSURE = -6.1398192 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.969E+01 0.179E+02 0.573E+01 -.100E+02 -.158E+02 -.447E+01 0.354E+00 -.211E+01 -.125E+01 0.231E-02 0.188E-02 -.353E-02
-.123E+03 -.196E+03 -.357E+02 0.142E+03 0.208E+03 0.609E+02 -.191E+02 -.115E+02 -.251E+02 0.221E-01 0.762E-02 -.866E-02
-.174E+02 0.163E+03 -.188E+03 0.134E+02 -.196E+03 0.194E+03 0.400E+01 0.322E+02 -.672E+01 0.178E-01 0.365E-02 0.688E-02
0.297E+02 0.159E+03 0.177E+03 -.512E+02 -.169E+03 -.198E+03 0.214E+02 0.937E+01 0.214E+02 0.135E-01 -.149E-01 -.563E-02
0.190E+03 0.101E+03 0.131E+03 -.196E+03 -.120E+03 -.160E+03 0.671E+01 0.189E+02 0.289E+02 0.512E-02 0.686E-02 -.131E-01
0.529E+01 -.154E+03 0.160E+03 -.652E+01 0.158E+03 -.166E+03 0.123E+01 -.387E+01 0.570E+01 -.626E-02 -.247E-02 -.392E-03
-.773E+02 -.889E+02 -.185E+03 0.799E+02 0.933E+02 0.190E+03 -.256E+01 -.444E+01 -.485E+01 0.193E-02 0.806E-02 0.425E-02
-.185E+03 0.112E+03 0.389E+02 0.192E+03 -.115E+03 -.385E+02 -.693E+01 0.284E+01 -.399E+00 0.239E-02 -.777E-02 0.192E-02
0.190E+03 -.488E+02 -.859E+02 -.195E+03 0.509E+02 0.897E+02 0.528E+01 -.212E+01 -.386E+01 0.193E-02 0.900E-03 -.194E-02
-.208E+02 -.745E+02 0.103E+02 0.227E+02 0.799E+02 -.956E+01 -.184E+01 -.537E+01 -.708E+00 -.115E-02 -.739E-03 -.571E-03
0.620E+02 -.299E+02 0.380E+02 -.676E+02 0.301E+02 -.392E+02 0.550E+01 -.188E+00 0.116E+01 -.221E-03 -.597E-03 0.556E-03
-.316E+02 0.798E-03 0.708E+02 0.343E+02 -.226E+01 -.753E+02 -.267E+01 0.225E+01 0.439E+01 -.194E-02 -.766E-03 -.940E-03
0.292E+02 -.611E+02 -.396E+02 -.327E+02 0.654E+02 0.404E+02 0.350E+01 -.430E+01 -.773E+00 0.136E-02 0.683E-03 0.303E-03
-.699E+02 -.348E+02 -.138E+02 0.749E+02 0.369E+02 0.122E+02 -.499E+01 -.211E+01 0.153E+01 -.708E-03 0.125E-02 0.119E-02
-.155E+02 0.225E+02 -.721E+02 0.160E+02 -.252E+02 0.770E+02 -.563E+00 0.277E+01 -.493E+01 -.514E-03 0.221E-02 0.503E-03
-.646E+02 -.232E+02 0.360E+02 0.682E+02 0.270E+02 -.383E+02 -.352E+01 -.373E+01 0.234E+01 0.986E-04 -.250E-02 -.320E-03
-.260E+02 0.669E+02 0.374E+02 0.263E+02 -.719E+02 -.403E+02 -.329E+00 0.495E+01 0.286E+01 0.106E-03 -.981E-03 0.205E-02
-.461E+02 0.340E+02 -.517E+02 0.476E+02 -.349E+02 0.572E+02 -.148E+01 0.903E+00 -.542E+01 0.291E-03 -.825E-03 -.923E-03
0.164E+02 -.559E+02 -.500E+02 -.147E+02 0.600E+02 0.532E+02 -.175E+01 -.410E+01 -.330E+01 0.754E-03 -.204E-03 0.144E-02
0.477E+02 0.427E+02 -.469E+02 -.498E+02 -.468E+02 0.501E+02 0.213E+01 0.409E+01 -.325E+01 -.184E-03 -.743E-03 -.476E-03
0.651E+02 -.290E+02 0.279E+02 -.692E+02 0.311E+02 -.312E+02 0.413E+01 -.207E+01 0.327E+01 0.110E-02 0.127E-02 -.663E-03
0.239E+02 0.444E+02 0.249E+02 -.240E+02 -.443E+02 -.249E+02 0.651E-01 -.195E-01 0.183E-01 0.542E-03 0.975E-03 -.169E-02
-----------------------------------------------------------------------------------------------
-.870E+01 -.324E+02 -.110E+02 0.817E-13 0.497E-13 -.355E-13 0.863E+01 0.324E+02 0.111E+02 0.603E-01 0.289E-02 -.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13202 6.41447 4.84664 -0.002573 -0.030817 0.000099
5.69829 7.91341 4.48393 0.029989 -0.007088 0.035419
5.57860 6.12001 6.39221 -0.000403 0.013158 0.004418
5.76919 5.23655 3.85936 -0.020666 0.030625 0.017864
3.52743 6.26969 4.58173 0.002463 -0.009618 -0.019283
5.42488 8.64038 3.28286 0.002850 0.012119 0.010450
6.06915 7.05213 7.35846 -0.003861 -0.009954 0.006522
7.13108 4.78451 3.95919 -0.011301 0.022521 -0.003767
2.50816 6.80629 5.42486 0.008547 0.017892 0.008603
5.78245 9.66928 3.42285 0.012375 0.017993 0.005847
4.34598 8.66883 3.06338 -0.023854 -0.024950 0.006256
5.95087 8.19216 2.42514 0.009507 -0.013511 -0.026025
5.37132 7.89282 7.50331 0.006556 -0.009216 -0.012341
7.04733 7.45827 7.05614 -0.006032 -0.000155 -0.002070
6.17848 6.51408 8.31112 0.006617 0.002626 -0.017997
7.81109 5.51991 3.50321 -0.003480 0.015335 -0.003307
7.19511 3.83672 3.40779 -0.007699 -0.004281 -0.010426
7.41408 4.61653 5.00887 0.002456 -0.004912 0.006638
2.87601 7.61914 6.07542 0.004513 -0.019179 -0.025162
2.09251 6.00856 6.06005 0.004602 -0.000040 0.005362
1.70786 7.20934 4.78719 -0.013312 -0.004967 -0.005015
4.77183 3.85458 3.30217 0.002707 0.006420 0.017913
-----------------------------------------------------------------------------------
total drift: -0.007128 -0.000375 0.018666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0561711796 eV
energy without entropy= -115.9998057992 energy(sigma->0) = -116.03738272
d Force = 0.2875168E-03[ 0.239E-03, 0.336E-03] d Energy = 0.2942827E-03-0.677E-05
d Force =-0.5575269E+00[-0.555E+00,-0.560E+00] d Ewald =-0.5575268E+00-0.807E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000294 1 .order -0.000288 -0.000336 -0.000239
(g-gl).g = 0.117E-02 g.g = 0.923E-03 gl.gl = 0.146E-02
g(Force) = 0.923E-03 g(Stress)= 0.000E+00 ortho =-0.126E-03
gamma = 0.80124
trial = 0.40864
opt step = 1.41397 (harmonic = 1.41397) maximal distance =0.01670554
next E = -116.056458 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1532506E-03 (-0.3990183E-01)
number of electron 57.0000104 magnetization
augmentation part 3.0735547 magnetization
free energy = -0.116056024808E+03 energy without entropy= -0.115999659563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4435811E-03 (-0.5807200E-03)
number of electron 57.0000104 magnetization
augmentation part 3.0746734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
1.2067
free energy = -0.116056468389E+03 energy without entropy= -0.116000103105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.4555693E-04 (-0.2090102E-04)
number of electron 57.0000104 magnetization
augmentation part 3.0742021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
0.9246 2.4085
free energy = -0.116056422832E+03 energy without entropy= -0.116000057738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1657850E-06 (-0.1160193E-04)
number of electron 57.0000104 magnetization
augmentation part 3.0740302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
2.3744 0.9849 0.9849
free energy = -0.116056422998E+03 energy without entropy= -0.116000057918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 161( 5) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2303801E-05 (-0.2038311E-05)
number of electron 57.0000104 magnetization
augmentation part 3.0740302 magnetization
free energy = -0.116056420694E+03 energy without entropy= -0.116000055547E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5999 2 -79.7805 3 -79.7736 4 -80.2477 5 -79.7013
6 -58.8589 7 -58.9113 8 -58.9379 9 -58.9427 10 -41.1006
11 -41.1197 12 -41.1393 13 -41.1602 14 -41.1117 15 -41.1456
16 -41.2487 17 -41.1630 18 -41.1891 19 -41.2638 20 -41.1128
21 -41.1667 22 -39.1705
E-fermi : -2.9060 XC(G=0): -2.5426 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2138 2.00000
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3 -24.2532 2.00000
4 -24.2075 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2142 2.00000
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3 -24.2536 2.00000
4 -24.2081 2.00000
5 -16.7009 2.00000
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20 -9.6333 2.00000
21 -7.5906 2.00000
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23 -6.8702 2.00000
24 -6.5993 2.00000
25 -6.3948 2.00000
26 -6.2217 2.00000
27 -6.0402 2.00000
28 -5.6833 2.00000
29 -2.9092 1.02712
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2142 2.00000
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4 -24.2081 2.00000
5 -16.7009 2.00000
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27 -6.0406 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2142 2.00000
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3 -24.2536 2.00000
4 -24.2079 2.00000
5 -16.7004 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2142 2.00000
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3 -24.2536 2.00000
4 -24.2080 2.00000
5 -16.7008 2.00000
6 -16.1149 2.00000
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29 -2.9089 1.02418
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2536 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2139 2.00000
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3 -24.2532 2.00000
4 -24.2076 2.00000
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24 -6.5985 2.00000
25 -6.3957 2.00000
26 -6.2189 2.00000
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40 2.3208 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.006 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.902 -6.860 -0.004 0.097 -0.087 -0.004 -0.042 0.032
-6.860 3.830 0.043 -0.043 0.049 -0.007 0.021 -0.017
-0.004 0.043 5.883 0.044 0.220 -1.934 -0.028 -0.098
0.097 -0.043 0.044 5.830 0.323 -0.028 -1.911 -0.139
-0.087 0.049 0.220 0.323 5.946 -0.098 -0.138 -1.936
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0.032 -0.017 -0.098 -0.139 -1.936 0.039 0.055 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 788.27586 374.40332 620.50029 -207.26797 89.45020 -28.60437
Hartree 1481.14100 1180.96216 1349.01209 -145.93680 55.58838 -33.47108
E(xc) -233.53065 -233.66302 -233.56952 -0.05411 0.20877 0.09231
Local -2887.83805 -2184.50350 -2589.19833 346.87590 -138.78920 64.77925
n-local -115.99853 -119.65080 -117.81876 -1.63228 0.77327 0.18965
augment 21.88069 22.78733 22.12029 0.48052 -0.48748 -0.18716
Kinetic 930.07568 943.41806 932.95624 7.56977 -6.62247 -2.74126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7464628 -3.9989299 -3.7501733 0.0350102 0.1214660 0.0573417
in kB -6.0024977 -6.4069949 -6.0084426 0.0560926 0.1946100 0.0918715
external PRESSURE = -6.1393117 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.987E+01 0.178E+02 0.567E+01 -.102E+02 -.157E+02 -.442E+01 0.335E+00 -.209E+01 -.118E+01 0.249E-02 -.139E-02 -.314E-02
-.122E+03 -.197E+03 -.360E+02 0.141E+03 0.208E+03 0.612E+02 -.189E+02 -.114E+02 -.252E+02 -.216E-02 -.490E-02 -.288E-02
-.171E+02 0.163E+03 -.188E+03 0.130E+02 -.196E+03 0.194E+03 0.412E+01 0.322E+02 -.665E+01 -.250E-02 -.189E-02 -.553E-02
0.298E+02 0.160E+03 0.177E+03 -.513E+02 -.169E+03 -.199E+03 0.215E+02 0.942E+01 0.215E+02 -.337E-02 0.838E-02 -.645E-02
0.190E+03 0.101E+03 0.130E+03 -.197E+03 -.120E+03 -.159E+03 0.669E+01 0.189E+02 0.288E+02 0.494E-02 -.424E-02 -.456E-02
0.483E+01 -.154E+03 0.160E+03 -.605E+01 0.158E+03 -.166E+03 0.121E+01 -.389E+01 0.569E+01 0.396E-02 -.178E-02 -.194E-02
-.776E+02 -.887E+02 -.185E+03 0.802E+02 0.931E+02 0.190E+03 -.256E+01 -.441E+01 -.487E+01 0.255E-03 -.447E-02 -.183E-02
-.185E+03 0.112E+03 0.392E+02 0.192E+03 -.115E+03 -.388E+02 -.692E+01 0.283E+01 -.387E+00 -.142E-02 0.465E-02 -.431E-02
0.190E+03 -.487E+02 -.855E+02 -.195E+03 0.508E+02 0.894E+02 0.530E+01 -.210E+01 -.386E+01 -.698E-03 -.104E-02 -.139E-02
-.209E+02 -.745E+02 0.102E+02 0.227E+02 0.799E+02 -.950E+01 -.184E+01 -.536E+01 -.708E+00 0.597E-03 -.399E-03 -.553E-03
0.620E+02 -.298E+02 0.383E+02 -.675E+02 0.300E+02 -.395E+02 0.550E+01 -.179E+00 0.119E+01 0.196E-03 -.412E-03 -.417E-03
-.318E+02 -.314E-01 0.708E+02 0.345E+02 -.223E+01 -.752E+02 -.268E+01 0.225E+01 0.439E+01 0.237E-03 -.313E-03 0.151E-03
0.292E+02 -.610E+02 -.397E+02 -.326E+02 0.653E+02 0.405E+02 0.350E+01 -.430E+01 -.772E+00 -.451E-03 0.200E-03 0.115E-04
-.699E+02 -.348E+02 -.137E+02 0.748E+02 0.369E+02 0.122E+02 -.497E+01 -.211E+01 0.154E+01 0.890E-03 -.247E-03 -.594E-03
-.156E+02 0.226E+02 -.720E+02 0.162E+02 -.253E+02 0.769E+02 -.574E+00 0.277E+01 -.492E+01 0.697E-04 -.995E-03 0.922E-03
-.647E+02 -.233E+02 0.357E+02 0.682E+02 0.270E+02 -.380E+02 -.352E+01 -.372E+01 0.231E+01 -.206E-03 0.406E-03 -.741E-03
-.262E+02 0.668E+02 0.376E+02 0.265E+02 -.718E+02 -.405E+02 -.349E+00 0.494E+01 0.288E+01 -.190E-03 0.113E-03 -.104E-02
-.461E+02 0.342E+02 -.516E+02 0.476E+02 -.351E+02 0.570E+02 -.148E+01 0.928E+00 -.540E+01 0.166E-03 0.635E-03 -.756E-04
0.164E+02 -.562E+02 -.497E+02 -.147E+02 0.603E+02 0.529E+02 -.176E+01 -.412E+01 -.327E+01 0.348E-04 0.175E-03 0.349E-03
0.475E+02 0.425E+02 -.472E+02 -.496E+02 -.466E+02 0.505E+02 0.211E+01 0.408E+01 -.328E+01 -.569E-03 -.603E-03 0.170E-03
0.650E+02 -.288E+02 0.279E+02 -.692E+02 0.308E+02 -.311E+02 0.412E+01 -.205E+01 0.326E+01 -.800E-03 0.240E-03 -.850E-03
0.238E+02 0.445E+02 0.246E+02 -.239E+02 -.445E+02 -.246E+02 0.647E-01 -.200E-01 0.179E-01 0.918E-04 0.730E-03 -.142E-02
-----------------------------------------------------------------------------------------------
-.886E+01 -.325E+02 -.110E+02 0.995E-13 -.497E-13 0.391E-13 0.885E+01 0.325E+02 0.111E+02 0.157E-02 -.715E-02 -.361E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.13063 6.41398 4.84521 -0.019944 -0.005695 0.065336
5.69573 7.91294 4.48454 0.046282 0.014545 0.041936
5.57669 6.11966 6.39136 -0.001269 -0.006035 -0.005162
5.76793 5.23873 3.85854 -0.014325 0.000440 -0.018772
3.52645 6.26865 4.58258 -0.040290 -0.017182 -0.029055
5.42749 8.64107 3.28381 -0.009906 0.012449 -0.004163
6.06935 7.04912 7.35824 0.014670 0.019968 -0.005103
7.12932 4.78876 3.95735 0.051220 0.013322 0.007415
2.50576 6.80549 5.42436 0.020760 0.057133 -0.004388
5.78489 9.67021 3.42426 0.006911 0.010430 0.011639
4.34958 8.66822 3.05952 -0.026680 -0.014447 0.009383
5.95552 8.19283 2.42782 0.021939 -0.016298 -0.035730
5.37127 7.88997 7.50389 0.017613 -0.017161 -0.000732
7.04714 7.45701 7.05318 -0.030501 -0.013510 0.014822
6.18095 6.50978 8.31047 0.004587 0.013084 -0.033292
7.81117 5.52655 3.50557 -0.030431 0.001392 0.004485
7.19671 3.84297 3.40292 -0.013527 -0.001525 -0.015026
7.41351 4.61570 5.00652 -0.010830 0.002908 -0.005996
2.87459 7.62211 6.07011 -0.007605 -0.022914 -0.025953
2.09381 6.01050 6.06507 0.001339 -0.006617 -0.000869
1.70262 7.20605 4.78650 0.019765 -0.029502 0.012704
4.77260 3.84736 3.31405 0.000221 0.005216 0.016521
-----------------------------------------------------------------------------------
total drift: -0.012013 -0.006261 0.017580
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0564206944 eV
energy without entropy= -116.0000555466 energy(sigma->0) = -116.03763231
d Force = 0.2436428E-03[-0.101E-03, 0.588E-03] d Energy = 0.2495148E-03-0.587E-05
d Force =-0.1353843E+01[-0.134E+01,-0.137E+01] d Ewald =-0.1353841E+01-0.134E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2157580E-03 (-0.6262537E-02)
number of electron 57.0000101 magnetization
augmentation part 3.0739828 magnetization
free energy = -0.116056638756E+03 energy without entropy= -0.116000273707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8144770E-04 (-0.9867844E-04)
number of electron 57.0000101 magnetization
augmentation part 3.0742156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
1.1600
free energy = -0.116056720204E+03 energy without entropy= -0.116000355111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 162( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.5951749E-05 (-0.2802254E-05)
number of electron 57.0000101 magnetization
augmentation part 3.0742156 magnetization
free energy = -0.116056714252E+03 energy without entropy= -0.116000349155E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5989 2 -79.7788 3 -79.7748 4 -80.2467 5 -79.7012
6 -58.8595 7 -58.9101 8 -58.9372 9 -58.9421 10 -41.1014
11 -41.1163 12 -41.1352 13 -41.1594 14 -41.1138 15 -41.1474
16 -41.2552 17 -41.1584 18 -41.1882 19 -41.2704 20 -41.1070
21 -41.1684 22 -39.1717
E-fermi : -2.9080 XC(G=0): -2.5430 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4420 2.00000
3 -24.2530 2.00000
4 -24.2052 2.00000
5 -16.7007 2.00000
6 -16.1152 2.00000
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8 -15.8948 2.00000
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12 -11.1978 2.00000
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37 1.8661 -0.00000
38 1.8976 -0.00000
39 2.0797 -0.00000
40 2.1568 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4424 2.00000
3 -24.2534 2.00000
4 -24.2057 2.00000
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24 -6.6002 2.00000
25 -6.3981 2.00000
26 -6.2221 2.00000
27 -6.0405 2.00000
28 -5.6852 2.00000
29 -2.9054 0.97768
30 0.0177 -0.00000
31 0.2168 -0.00000
32 0.7727 -0.00000
33 1.0752 -0.00000
34 1.3239 -0.00000
35 1.3691 -0.00000
36 1.4177 -0.00000
37 1.6111 -0.00000
38 1.6402 -0.00000
39 1.7923 -0.00000
40 2.1435 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4424 2.00000
3 -24.2534 2.00000
4 -24.2057 2.00000
5 -16.7008 2.00000
6 -16.1157 2.00000
7 -16.0086 2.00000
8 -15.8950 2.00000
9 -12.5971 2.00000
10 -11.4029 2.00000
11 -11.2344 2.00000
12 -11.1981 2.00000
13 -10.3157 2.00000
14 -10.2471 2.00000
15 -10.1132 2.00000
16 -10.0753 2.00000
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18 -9.7939 2.00000
19 -9.6907 2.00000
20 -9.6334 2.00000
21 -7.5902 2.00000
22 -7.1353 2.00000
23 -6.8700 2.00000
24 -6.6007 2.00000
25 -6.3965 2.00000
26 -6.2206 2.00000
27 -6.0407 2.00000
28 -5.6831 2.00000
29 -2.9112 1.02719
30 -0.0823 -0.00000
31 0.3322 -0.00000
32 0.8683 -0.00000
33 0.9300 -0.00000
34 1.1998 -0.00000
35 1.2172 -0.00000
36 1.4812 -0.00000
37 1.5879 -0.00000
38 1.6886 -0.00000
39 1.9370 -0.00000
40 2.2808 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4424 2.00000
3 -24.2535 2.00000
4 -24.2058 2.00000
5 -16.7008 2.00000
6 -16.1150 2.00000
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10 -11.4025 2.00000
11 -11.2353 2.00000
12 -11.1993 2.00000
13 -10.3174 2.00000
14 -10.2487 2.00000
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22 -7.1342 2.00000
23 -6.8706 2.00000
24 -6.6007 2.00000
25 -6.3971 2.00000
26 -6.2215 2.00000
27 -6.0411 2.00000
28 -5.6825 2.00000
29 -2.9039 0.96545
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32 0.8549 -0.00000
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37 1.4894 -0.00000
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40 2.2037 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4424 2.00000
3 -24.2535 2.00000
4 -24.2056 2.00000
5 -16.7002 2.00000
6 -16.1154 2.00000
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25 -6.3981 2.00000
26 -6.2198 2.00000
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29 -2.9124 1.03691
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33 0.7793 -0.00000
34 1.0997 -0.00000
35 1.2956 -0.00000
36 1.4625 -0.00000
37 1.6382 -0.00000
38 1.8605 -0.00000
39 1.9181 -0.00000
40 2.0557 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4423 2.00000
3 -24.2534 2.00000
4 -24.2057 2.00000
5 -16.7006 2.00000
6 -16.1152 2.00000
7 -16.0093 2.00000
8 -15.8950 2.00000
9 -12.5964 2.00000
10 -11.4029 2.00000
11 -11.2353 2.00000
12 -11.1989 2.00000
13 -10.3157 2.00000
14 -10.2482 2.00000
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16 -10.0759 2.00000
17 -10.0177 2.00000
18 -9.7944 2.00000
19 -9.6905 2.00000
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21 -7.5900 2.00000
22 -7.1351 2.00000
23 -6.8704 2.00000
24 -6.6009 2.00000
25 -6.3967 2.00000
26 -6.2190 2.00000
27 -6.0412 2.00000
28 -5.6823 2.00000
29 -2.9109 1.02416
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34 1.0757 -0.00000
35 1.4063 -0.00000
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37 1.7387 -0.00000
38 1.7883 -0.00000
39 1.9264 -0.00000
40 2.1246 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4423 2.00000
3 -24.2534 2.00000
4 -24.2057 2.00000
5 -16.7002 2.00000
6 -16.1146 2.00000
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8 -15.8962 2.00000
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12 -11.1986 2.00000
13 -10.3189 2.00000
14 -10.2492 2.00000
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18 -9.7937 2.00000
19 -9.6932 2.00000
20 -9.6339 2.00000
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23 -6.8690 2.00000
24 -6.6006 2.00000
25 -6.3984 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4421 2.00000
3 -24.2530 2.00000
4 -24.2053 2.00000
5 -16.6999 2.00000
6 -16.1147 2.00000
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14 -10.2483 2.00000
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18 -9.7936 2.00000
19 -9.6932 2.00000
20 -9.6329 2.00000
21 -7.5912 2.00000
22 -7.1321 2.00000
23 -6.8682 2.00000
24 -6.5999 2.00000
25 -6.3974 2.00000
26 -6.2178 2.00000
27 -6.0403 2.00000
28 -5.6836 2.00000
29 -2.9116 1.03023
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31 0.4165 -0.00000
32 0.4900 -0.00000
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34 0.8877 -0.00000
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36 1.2233 -0.00000
37 1.3545 -0.00000
38 2.0654 -0.00000
39 2.2547 -0.00000
40 2.3207 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.006 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.910 -6.865 -0.009 0.102 -0.082 -0.002 -0.044 0.030
-6.865 3.833 0.046 -0.046 0.046 -0.008 0.022 -0.016
-0.009 0.046 5.881 0.046 0.219 -1.933 -0.028 -0.097
0.102 -0.046 0.046 5.839 0.324 -0.028 -1.915 -0.139
-0.082 0.046 0.219 0.324 5.946 -0.097 -0.139 -1.936
-0.002 -0.008 -1.933 -0.028 -0.097 0.659 0.013 0.039
-0.044 0.022 -0.028 -1.915 -0.139 0.013 0.652 0.055
0.030 -0.016 -0.097 -0.139 -1.936 0.039 0.055 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 788.95078 373.93591 620.41392 -206.73355 89.40384 -28.78833
Hartree 1481.74269 1180.70943 1348.85112 -145.61359 55.51565 -33.67070
E(xc) -233.52976 -233.66227 -233.57046 -0.05286 0.20781 0.09171
Local -2889.09449 -2183.79384 -2588.94693 346.05796 -138.67543 65.17317
n-local -115.98914 -119.65286 -117.79647 -1.62947 0.77553 0.19186
augment 21.88015 22.78976 22.12077 0.47840 -0.48696 -0.18697
Kinetic 930.04814 943.44201 932.95954 7.52336 -6.59921 -2.74925
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7441088 -3.9843265 -3.7209821 0.0302488 0.1412245 0.0614844
in kB -5.9987262 -6.3835977 -5.9616732 0.0484640 0.2262667 0.0985089
external PRESSURE = -6.1146657 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+02 0.178E+02 0.570E+01 -.104E+02 -.157E+02 -.445E+01 0.311E+00 -.206E+01 -.120E+01 0.703E-03 0.940E-03 -.145E-02
-.122E+03 -.197E+03 -.360E+02 0.141E+03 0.208E+03 0.613E+02 -.189E+02 -.114E+02 -.252E+02 0.630E-02 0.613E-03 -.175E-01
-.170E+02 0.163E+03 -.188E+03 0.128E+02 -.196E+03 0.194E+03 0.413E+01 0.321E+02 -.666E+01 0.177E-01 0.189E-02 0.155E-01
0.298E+02 0.160E+03 0.177E+03 -.513E+02 -.169E+03 -.199E+03 0.215E+02 0.944E+01 0.215E+02 0.176E-01 -.152E-01 0.312E-02
0.190E+03 0.101E+03 0.130E+03 -.197E+03 -.120E+03 -.159E+03 0.669E+01 0.190E+02 0.288E+02 0.164E-01 0.123E-01 -.358E-02
0.471E+01 -.154E+03 0.160E+03 -.591E+01 0.158E+03 -.166E+03 0.120E+01 -.390E+01 0.568E+01 -.695E-02 -.116E-02 -.402E-02
-.777E+02 -.885E+02 -.186E+03 0.803E+02 0.930E+02 0.190E+03 -.257E+01 -.441E+01 -.488E+01 -.572E-03 0.466E-02 0.431E-02
-.185E+03 0.112E+03 0.392E+02 0.192E+03 -.115E+03 -.388E+02 -.692E+01 0.282E+01 -.387E+00 0.238E-02 -.115E-01 0.222E-02
0.190E+03 -.487E+02 -.855E+02 -.195E+03 0.509E+02 0.893E+02 0.529E+01 -.213E+01 -.386E+01 0.903E-03 -.196E-02 0.115E-02
-.209E+02 -.745E+02 0.102E+02 0.227E+02 0.798E+02 -.947E+01 -.184E+01 -.536E+01 -.710E+00 -.133E-02 -.533E-03 -.116E-02
0.619E+02 -.298E+02 0.384E+02 -.674E+02 0.299E+02 -.396E+02 0.550E+01 -.174E+00 0.119E+01 0.614E-04 -.127E-03 0.189E-03
-.319E+02 -.438E-01 0.707E+02 0.346E+02 -.221E+01 -.751E+02 -.268E+01 0.225E+01 0.438E+01 -.230E-02 -.616E-04 -.719E-03
0.292E+02 -.610E+02 -.398E+02 -.327E+02 0.653E+02 0.405E+02 0.350E+01 -.430E+01 -.774E+00 0.582E-03 0.607E-03 0.559E-03
-.699E+02 -.348E+02 -.137E+02 0.748E+02 0.369E+02 0.121E+02 -.497E+01 -.211E+01 0.154E+01 0.705E-05 0.998E-03 0.120E-02
-.156E+02 0.226E+02 -.720E+02 0.162E+02 -.254E+02 0.769E+02 -.578E+00 0.278E+01 -.492E+01 -.689E-03 0.152E-02 0.915E-03
-.647E+02 -.234E+02 0.357E+02 0.682E+02 0.271E+02 -.380E+02 -.352E+01 -.373E+01 0.231E+01 0.978E-03 -.261E-02 -.660E-03
-.262E+02 0.668E+02 0.377E+02 0.265E+02 -.717E+02 -.406E+02 -.351E+00 0.493E+01 0.288E+01 0.331E-03 -.118E-02 0.207E-02
-.461E+02 0.343E+02 -.516E+02 0.476E+02 -.352E+02 0.570E+02 -.148E+01 0.939E+00 -.540E+01 0.430E-03 -.125E-02 -.441E-03
0.164E+02 -.563E+02 -.496E+02 -.146E+02 0.604E+02 0.529E+02 -.176E+01 -.413E+01 -.327E+01 0.976E-03 -.718E-04 0.215E-02
0.475E+02 0.425E+02 -.473E+02 -.496E+02 -.465E+02 0.505E+02 0.210E+01 0.407E+01 -.328E+01 -.324E-04 -.498E-03 -.533E-03
0.651E+02 -.287E+02 0.279E+02 -.692E+02 0.307E+02 -.311E+02 0.413E+01 -.204E+01 0.326E+01 0.507E-03 0.116E-02 -.682E-03
0.238E+02 0.445E+02 0.245E+02 -.239E+02 -.445E+02 -.245E+02 0.646E-01 -.201E-01 0.182E-01 0.338E-03 0.289E-03 -.185E-02
-----------------------------------------------------------------------------------------------
-.888E+01 -.325E+02 -.110E+02 0.178E-13 0.156E-12 -.817E-13 0.882E+01 0.325E+02 0.111E+02 0.543E-01 -.111E-01 0.767E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12986 6.41372 4.84546 -0.025357 0.007270 0.051121
5.69531 7.91293 4.48527 0.041790 0.017537 0.035380
5.57595 6.11946 6.39097 0.001337 -0.010373 0.007249
5.76728 5.23956 3.85800 -0.000749 -0.005515 -0.017917
3.52559 6.26805 4.58256 -0.038254 -0.014154 -0.030095
5.42837 8.64149 3.28412 -0.001932 -0.001023 -0.011198
6.06961 7.04821 7.35810 0.007750 0.013083 -0.010581
7.12926 4.79053 3.95674 0.038704 -0.001151 0.003054
2.50509 6.80587 5.42411 0.009328 0.021939 -0.004822
5.78590 9.67068 3.42494 0.002772 0.005396 0.012108
4.35063 8.66782 3.05817 -0.023145 -0.010709 0.012337
5.95754 8.19288 2.42840 0.016803 -0.009910 -0.024281
5.37147 7.88868 7.50410 0.014255 -0.011782 0.003951
7.04670 7.45637 7.05223 -0.021719 -0.011742 0.013138
6.18194 6.50830 8.30982 0.004562 0.012276 -0.031134
7.81083 5.52909 3.50652 -0.027845 0.008511 0.000979
7.19716 3.84533 3.40089 -0.012684 0.005248 -0.013166
7.41317 4.61541 5.00556 -0.011218 0.005413 -0.001812
2.87396 7.62296 6.06779 -0.001232 -0.002746 -0.012001
2.09432 6.01116 6.06697 0.005590 0.006004 -0.010841
1.70086 7.20445 4.78638 0.021199 -0.029047 0.011939
4.77290 3.84468 3.31875 0.000045 0.005475 0.016593
-----------------------------------------------------------------------------------
total drift: -0.009644 -0.003823 0.014017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0567142521 eV
energy without entropy= -116.0003491549 energy(sigma->0) = -116.03792589
d Force = 0.2887914E-03[ 0.247E-03, 0.331E-03] d Energy = 0.2935577E-03-0.477E-05
d Force =-0.1211288E+00[-0.119E+00,-0.123E+00] d Ewald =-0.1211286E+00-0.151E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000294 1 .order -0.000289 -0.000331 -0.000247
(g-gl).g = 0.142E-02 g.g = 0.149E-02 gl.gl = 0.923E-03
g(Force) = 0.149E-02 g(Stress)= 0.000E+00 ortho =-0.100E-03
gamma = 1.53651
trial = 0.24832
opt step = 0.98118 (harmonic = 0.98118) maximal distance =0.01859361
next E = -116.057074 (d E = -0.00065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2790723E-03 (-0.5419470E-01)
number of electron 57.0000093 magnetization
augmentation part 3.0732463 magnetization
free energy = -0.116056441132E+03 energy without entropy= -0.116000076259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6650560E-03 (-0.8374360E-03)
number of electron 57.0000093 magnetization
augmentation part 3.0740392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
1.1719
free energy = -0.116057106188E+03 energy without entropy= -0.116000741176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6063288E-04 (-0.2422997E-04)
number of electron 57.0000093 magnetization
augmentation part 3.0738649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
0.9603 2.4308
free energy = -0.116057045555E+03 energy without entropy= -0.116000680541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3883770E-07 (-0.1709029E-04)
number of electron 57.0000093 magnetization
augmentation part 3.0735355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
2.3672 0.9577 0.9577
free energy = -0.116057045594E+03 energy without entropy= -0.116000680607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 163( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2164164E-05 (-0.2864883E-05)
number of electron 57.0000093 magnetization
augmentation part 3.0735355 magnetization
free energy = -0.116057043429E+03 energy without entropy= -0.116000678443E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5925 2 -79.7712 3 -79.7767 4 -80.2444 5 -79.6965
6 -58.8633 7 -58.9107 8 -58.9388 9 -58.9387 10 -41.0991
11 -41.1162 12 -41.1217 13 -41.1666 14 -41.1230 15 -41.1521
16 -41.2643 17 -41.1543 18 -41.1933 19 -41.2909 20 -41.0896
21 -41.1679 22 -39.1718
E-fermi : -2.9124 XC(G=0): -2.5470 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2101 2.00000
2 -24.4366 2.00000
3 -24.2510 2.00000
4 -24.1964 2.00000
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6 -16.1169 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2515 2.00000
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26 -6.2164 2.00000
27 -6.0411 2.00000
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29 -2.9098 0.97770
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31 0.2160 -0.00000
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34 1.3246 -0.00000
35 1.3677 -0.00000
36 1.4166 -0.00000
37 1.6082 -0.00000
38 1.6342 -0.00000
39 1.7917 -0.00000
40 2.1414 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2105 2.00000
2 -24.4370 2.00000
3 -24.2515 2.00000
4 -24.1969 2.00000
5 -16.7001 2.00000
6 -16.1173 2.00000
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8 -15.8949 2.00000
9 -12.5951 2.00000
10 -11.4011 2.00000
11 -11.2311 2.00000
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13 -10.3158 2.00000
14 -10.2424 2.00000
15 -10.1120 2.00000
16 -10.0706 2.00000
17 -10.0174 2.00000
18 -9.7861 2.00000
19 -9.6907 2.00000
20 -9.6337 2.00000
21 -7.5892 2.00000
22 -7.1357 2.00000
23 -6.8684 2.00000
24 -6.6048 2.00000
25 -6.4013 2.00000
26 -6.2148 2.00000
27 -6.0413 2.00000
28 -5.6812 2.00000
29 -2.9157 1.02740
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31 0.3300 -0.00000
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38 1.6865 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2104 2.00000
2 -24.4370 2.00000
3 -24.2515 2.00000
4 -24.1970 2.00000
5 -16.7001 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2104 2.00000
2 -24.4370 2.00000
3 -24.2515 2.00000
4 -24.1968 2.00000
5 -16.6995 2.00000
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35 1.2953 -0.00000
36 1.4611 -0.00000
37 1.6335 -0.00000
38 1.8571 -0.00000
39 1.9142 -0.00000
40 2.0547 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2105 2.00000
2 -24.4369 2.00000
3 -24.2515 2.00000
4 -24.1969 2.00000
5 -16.6999 2.00000
6 -16.1169 2.00000
7 -16.0085 2.00000
8 -15.8948 2.00000
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24 -6.6050 2.00000
25 -6.4015 2.00000
26 -6.2132 2.00000
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28 -5.6804 2.00000
29 -2.9153 1.02411
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2105 2.00000
2 -24.4370 2.00000
3 -24.2514 2.00000
4 -24.1969 2.00000
5 -16.6995 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2101 2.00000
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3 -24.2511 2.00000
4 -24.1965 2.00000
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24 -6.6040 2.00000
25 -6.4022 2.00000
26 -6.2120 2.00000
27 -6.0409 2.00000
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36 1.2185 -0.00000
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39 2.2547 -0.00000
40 2.3206 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.006 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.924 -6.873 -0.022 0.116 -0.069 0.003 -0.049 0.024
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-0.022 0.053 5.875 0.050 0.216 -1.931 -0.030 -0.096
0.116 -0.055 0.050 5.865 0.328 -0.030 -1.925 -0.141
-0.069 0.039 0.216 0.328 5.946 -0.096 -0.140 -1.935
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0.024 -0.013 -0.096 -0.141 -1.935 0.038 0.055 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 790.92943 372.55130 620.15538 -205.15663 89.25672 -29.33080
Hartree 1483.41277 1179.94313 1348.32491 -144.68693 55.28018 -34.24259
E(xc) -233.52651 -233.65809 -233.57140 -0.04950 0.20473 0.09008
Local -2892.71958 -2181.71021 -2588.17060 343.67130 -138.29053 66.32296
n-local -115.97445 -119.66071 -117.73151 -1.62889 0.78245 0.19584
augment 21.87277 22.79134 22.11680 0.47282 -0.48565 -0.18611
Kinetic 929.93457 943.48835 932.94226 7.39995 -6.53255 -2.77959
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8234725 -4.0073509 -3.6866301 0.0221208 0.2153484 0.0697718
in kB -6.1258809 -6.4204868 -5.9066352 0.0354414 0.3450263 0.1117868
external PRESSURE = -6.1510010 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+02 0.176E+02 0.580E+01 -.109E+02 -.156E+02 -.455E+01 0.244E+00 -.200E+01 -.124E+01 0.358E-02 -.231E-02 0.125E-02
-.122E+03 -.197E+03 -.362E+02 0.140E+03 0.208E+03 0.614E+02 -.188E+02 -.114E+02 -.252E+02 0.347E-02 -.611E-02 0.980E-02
-.166E+02 0.163E+03 -.188E+03 0.125E+02 -.196E+03 0.195E+03 0.418E+01 0.321E+02 -.668E+01 -.295E-03 0.154E-02 -.198E-02
0.298E+02 0.160E+03 0.178E+03 -.512E+02 -.169E+03 -.200E+03 0.214E+02 0.948E+01 0.216E+02 -.233E-02 0.900E-02 -.681E-02
0.190E+03 0.101E+03 0.130E+03 -.197E+03 -.120E+03 -.159E+03 0.670E+01 0.191E+02 0.288E+02 -.399E-02 -.435E-02 -.126E-02
0.432E+01 -.154E+03 0.160E+03 -.551E+01 0.158E+03 -.165E+03 0.119E+01 -.393E+01 0.566E+01 0.401E-02 -.128E-03 -.195E-02
-.780E+02 -.882E+02 -.186E+03 0.806E+02 0.926E+02 0.191E+03 -.259E+01 -.441E+01 -.490E+01 0.163E-02 -.415E-02 -.866E-03
-.185E+03 0.111E+03 0.395E+02 0.192E+03 -.114E+03 -.391E+02 -.693E+01 0.277E+01 -.386E+00 -.703E-04 0.745E-02 -.305E-02
0.190E+03 -.489E+02 -.852E+02 -.195E+03 0.510E+02 0.891E+02 0.526E+01 -.219E+01 -.385E+01 -.384E-03 0.172E-02 -.486E-03
-.209E+02 -.744E+02 0.101E+02 0.227E+02 0.798E+02 -.939E+01 -.184E+01 -.535E+01 -.714E+00 0.110E-02 0.941E-03 -.325E-03
0.618E+02 -.296E+02 0.386E+02 -.673E+02 0.298E+02 -.398E+02 0.549E+01 -.159E+00 0.122E+01 -.142E-02 -.149E-03 -.747E-03
-.321E+02 -.783E-01 0.706E+02 0.348E+02 -.215E+01 -.749E+02 -.268E+01 0.224E+01 0.435E+01 0.114E-02 -.760E-03 -.140E-02
0.292E+02 -.610E+02 -.399E+02 -.327E+02 0.653E+02 0.407E+02 0.351E+01 -.430E+01 -.778E+00 0.482E-03 -.695E-03 0.134E-03
-.699E+02 -.349E+02 -.136E+02 0.749E+02 0.370E+02 0.120E+02 -.497E+01 -.213E+01 0.156E+01 -.183E-03 -.806E-03 0.232E-03
-.158E+02 0.227E+02 -.720E+02 0.164E+02 -.255E+02 0.769E+02 -.590E+00 0.279E+01 -.492E+01 0.167E-03 -.263E-03 -.215E-03
-.648E+02 -.236E+02 0.355E+02 0.683E+02 0.274E+02 -.378E+02 -.353E+01 -.375E+01 0.229E+01 -.249E-03 0.315E-03 -.439E-03
-.263E+02 0.666E+02 0.380E+02 0.266E+02 -.715E+02 -.409E+02 -.356E+00 0.491E+01 0.290E+01 0.162E-03 0.303E-03 -.103E-02
-.461E+02 0.346E+02 -.515E+02 0.475E+02 -.355E+02 0.569E+02 -.148E+01 0.973E+00 -.540E+01 0.260E-03 0.113E-02 0.449E-03
0.163E+02 -.566E+02 -.494E+02 -.145E+02 0.609E+02 0.527E+02 -.178E+01 -.418E+01 -.327E+01 -.183E-03 -.325E-03 0.257E-03
0.472E+02 0.423E+02 -.475E+02 -.493E+02 -.463E+02 0.508E+02 0.207E+01 0.404E+01 -.329E+01 -.343E-03 0.121E-03 0.181E-03
0.651E+02 -.284E+02 0.279E+02 -.693E+02 0.303E+02 -.311E+02 0.415E+01 -.201E+01 0.326E+01 -.165E-03 0.265E-03 -.126E-03
0.237E+02 0.447E+02 0.241E+02 -.238E+02 -.447E+02 -.241E+02 0.644E-01 -.205E-01 0.182E-01 0.180E-03 0.845E-03 -.144E-02
-----------------------------------------------------------------------------------------------
-.878E+01 -.325E+02 -.110E+02 0.117E-12 -.995E-13 -.995E-13 0.876E+01 0.325E+02 0.110E+02 0.657E-02 0.359E-02 -.983E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12760 6.41296 4.84618 -0.050358 0.046603 0.012972
5.69408 7.91291 4.48744 0.027304 0.030517 0.012160
5.57377 6.11885 6.38984 0.013830 -0.030164 0.053562
5.76536 5.24201 3.85641 0.031741 -0.027523 -0.029318
3.52307 6.26629 4.58249 -0.031899 -0.004849 -0.030667
5.43094 8.64271 3.28504 0.013420 -0.042263 -0.027980
6.07036 7.04555 7.35768 -0.014711 0.000732 -0.024277
7.12910 4.79576 3.95494 0.005254 -0.053877 -0.010138
2.50313 6.80699 5.42339 -0.022987 -0.085375 -0.007350
5.78888 9.67209 3.42693 -0.010578 -0.010902 0.012290
4.35373 8.66662 3.05418 -0.005734 0.000524 0.021720
5.96352 8.19305 2.43013 0.000094 0.010538 0.011121
5.37204 7.88489 7.50473 0.007213 0.003762 0.017824
7.04541 7.45449 7.04944 0.004041 -0.004374 0.008773
6.18487 6.50395 8.30791 0.005041 0.012769 -0.025011
7.80984 5.53657 3.50931 -0.016987 0.029530 -0.009963
7.19847 3.85229 3.39490 -0.009573 0.028449 -0.004597
7.41215 4.61458 5.00273 -0.012622 0.011907 0.006398
2.87210 7.62548 6.06093 0.018932 0.058637 0.028850
2.09583 6.01310 6.07257 0.020580 0.046868 -0.043248
1.69568 7.19973 4.78605 0.027473 -0.028208 0.010467
4.77377 3.83677 3.33264 0.000525 0.006701 0.016412
-----------------------------------------------------------------------------------
total drift: -0.017476 -0.010193 0.017013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0570434294 eV
energy without entropy= -116.0006784425 energy(sigma->0) = -116.03825510
d Force = 0.3179687E-03[-0.929E-04, 0.729E-03] d Energy = 0.3291772E-03-0.112E-04
d Force =-0.3355100E+00[-0.319E+00,-0.352E+00] d Ewald =-0.3355057E+00-0.429E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2454019E-03 (-0.7081098E-02)
number of electron 57.0000091 magnetization
augmentation part 3.0733486 magnetization
free energy = -0.116057290995E+03 energy without entropy= -0.116000926043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 2) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9176854E-04 (-0.1153729E-03)
number of electron 57.0000091 magnetization
augmentation part 3.0736090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
1.1621
free energy = -0.116057382764E+03 energy without entropy= -0.116001017737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 164( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.5417856E-05 (-0.3880938E-05)
number of electron 57.0000091 magnetization
augmentation part 3.0736090 magnetization
free energy = -0.116057377346E+03 energy without entropy= -0.116001012286E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5942 2 -79.7715 3 -79.7785 4 -80.2416 5 -79.7000
6 -58.8621 7 -58.9094 8 -58.9365 9 -58.9395 10 -41.0965
11 -41.1117 12 -41.1223 13 -41.1667 14 -41.1248 15 -41.1534
16 -41.2665 17 -41.1548 18 -41.1912 19 -41.2868 20 -41.0943
21 -41.1715 22 -39.1706
E-fermi : -2.9122 XC(G=0): -2.5464 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2084 2.00000
2 -24.4338 2.00000
3 -24.2544 2.00000
4 -24.1956 2.00000
5 -16.6992 2.00000
6 -16.1166 2.00000
7 -16.0065 2.00000
8 -15.8946 2.00000
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12 -11.1962 2.00000
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36 1.2413 -0.00000
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38 1.8938 -0.00000
39 2.0732 -0.00000
40 2.1550 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2088 2.00000
2 -24.4343 2.00000
3 -24.2549 2.00000
4 -24.1960 2.00000
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24 -6.6048 2.00000
25 -6.4029 2.00000
26 -6.2172 2.00000
27 -6.0425 2.00000
28 -5.6850 2.00000
29 -2.9096 0.97777
30 0.0156 -0.00000
31 0.2161 -0.00000
32 0.7716 -0.00000
33 1.0733 -0.00000
34 1.3256 -0.00000
35 1.3680 -0.00000
36 1.4173 -0.00000
37 1.6089 -0.00000
38 1.6347 -0.00000
39 1.7918 -0.00000
40 2.1419 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2088 2.00000
2 -24.4342 2.00000
3 -24.2548 2.00000
4 -24.1961 2.00000
5 -16.6993 2.00000
6 -16.1170 2.00000
7 -16.0068 2.00000
8 -15.8948 2.00000
9 -12.5944 2.00000
10 -11.4003 2.00000
11 -11.2299 2.00000
12 -11.1964 2.00000
13 -10.3155 2.00000
14 -10.2415 2.00000
15 -10.1115 2.00000
16 -10.0711 2.00000
17 -10.0181 2.00000
18 -9.7859 2.00000
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20 -9.6333 2.00000
21 -7.5884 2.00000
22 -7.1356 2.00000
23 -6.8675 2.00000
24 -6.6053 2.00000
25 -6.4012 2.00000
26 -6.2155 2.00000
27 -6.0427 2.00000
28 -5.6829 2.00000
29 -2.9154 1.02742
30 -0.0839 -0.00000
31 0.3312 -0.00000
32 0.8647 -0.00000
33 0.9288 -0.00000
34 1.1998 -0.00000
35 1.2160 -0.00000
36 1.4794 -0.00000
37 1.5877 -0.00000
38 1.6876 -0.00000
39 1.9374 -0.00000
40 2.2804 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2088 2.00000
2 -24.4342 2.00000
3 -24.2549 2.00000
4 -24.1961 2.00000
5 -16.6993 2.00000
6 -16.1163 2.00000
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11 -11.2308 2.00000
12 -11.1977 2.00000
13 -10.3170 2.00000
14 -10.2434 2.00000
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16 -10.0715 2.00000
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22 -7.1346 2.00000
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24 -6.6053 2.00000
25 -6.4019 2.00000
26 -6.2165 2.00000
27 -6.0432 2.00000
28 -5.6824 2.00000
29 -2.9081 0.96530
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32 0.8534 -0.00000
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36 1.4215 -0.00000
37 1.4864 -0.00000
38 1.7029 -0.00000
39 1.8434 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2088 2.00000
2 -24.4342 2.00000
3 -24.2549 2.00000
4 -24.1960 2.00000
5 -16.6987 2.00000
6 -16.1167 2.00000
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29 -2.9166 1.03701
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36 1.4612 -0.00000
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38 1.8574 -0.00000
39 1.9151 -0.00000
40 2.0560 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2088 2.00000
2 -24.4342 2.00000
3 -24.2549 2.00000
4 -24.1961 2.00000
5 -16.6991 2.00000
6 -16.1166 2.00000
7 -16.0075 2.00000
8 -15.8948 2.00000
9 -12.5937 2.00000
10 -11.4003 2.00000
11 -11.2308 2.00000
12 -11.1972 2.00000
13 -10.3154 2.00000
14 -10.2427 2.00000
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16 -10.0715 2.00000
17 -10.0181 2.00000
18 -9.7864 2.00000
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21 -7.5883 2.00000
22 -7.1355 2.00000
23 -6.8680 2.00000
24 -6.6055 2.00000
25 -6.4014 2.00000
26 -6.2139 2.00000
27 -6.0432 2.00000
28 -5.6821 2.00000
29 -2.9150 1.02404
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31 0.2457 -0.00000
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34 1.0730 -0.00000
35 1.4092 -0.00000
36 1.5261 -0.00000
37 1.7373 -0.00000
38 1.7867 -0.00000
39 1.9239 -0.00000
40 2.1221 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2088 2.00000
2 -24.4342 2.00000
3 -24.2548 2.00000
4 -24.1961 2.00000
5 -16.6987 2.00000
6 -16.1160 2.00000
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8 -15.8960 2.00000
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12 -11.1969 2.00000
13 -10.3187 2.00000
14 -10.2437 2.00000
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19 -9.6940 2.00000
20 -9.6338 2.00000
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24 -6.6052 2.00000
25 -6.4032 2.00000
26 -6.2159 2.00000
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40 2.1877 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2085 2.00000
2 -24.4339 2.00000
3 -24.2545 2.00000
4 -24.1957 2.00000
5 -16.6984 2.00000
6 -16.1161 2.00000
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10 -11.3990 2.00000
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14 -10.2427 2.00000
15 -10.1080 2.00000
16 -10.0706 2.00000
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18 -9.7855 2.00000
19 -9.6939 2.00000
20 -9.6327 2.00000
21 -7.5894 2.00000
22 -7.1324 2.00000
23 -6.8658 2.00000
24 -6.6045 2.00000
25 -6.4021 2.00000
26 -6.2127 2.00000
27 -6.0423 2.00000
28 -5.6834 2.00000
29 -2.9157 1.03009
30 0.3988 -0.00000
31 0.4165 -0.00000
32 0.4897 -0.00000
33 0.6974 -0.00000
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35 0.9477 -0.00000
36 1.2183 -0.00000
37 1.3479 -0.00000
38 2.0670 -0.00000
39 2.2558 -0.00000
40 2.3207 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.006 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.014 -0.008 0.002
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.108 0.001 0.001 15.137 0.002 0.001
-0.006 -0.008 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.002 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.917 -6.869 -0.023 0.122 -0.066 0.003 -0.052 0.024
-6.869 3.835 0.054 -0.058 0.037 -0.011 0.026 -0.012
-0.023 0.054 5.867 0.049 0.218 -1.928 -0.029 -0.097
0.122 -0.058 0.049 5.864 0.331 -0.029 -1.924 -0.142
-0.066 0.037 0.218 0.331 5.944 -0.097 -0.141 -1.935
0.003 -0.011 -1.928 -0.029 -0.097 0.657 0.013 0.039
-0.052 0.026 -0.029 -1.924 -0.141 0.013 0.656 0.056
0.024 -0.012 -0.097 -0.142 -1.935 0.039 0.056 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 791.58584 371.85422 619.99667 -204.38157 89.12415 -29.49606
Hartree 1483.88651 1179.51981 1348.11094 -144.24568 55.21231 -34.41685
E(xc) -233.52389 -233.65503 -233.56929 -0.04842 0.20454 0.08931
Local -2893.82042 -2180.60157 -2587.78171 342.49758 -138.10924 66.65897
n-local -115.96918 -119.68165 -117.73380 -1.61207 0.77602 0.20117
augment 21.87062 22.79359 22.11702 0.46892 -0.48440 -0.18631
Kinetic 929.90469 943.51902 932.94388 7.32953 -6.51469 -2.78812
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8183049 -4.0040673 -3.6687546 0.0082992 0.2086956 0.0621070
in kB -6.1176015 -6.4152258 -5.8779955 0.0132967 0.3343674 0.0995065
external PRESSURE = -6.1369410 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.108E+02 0.176E+02 0.581E+01 -.111E+02 -.156E+02 -.456E+01 0.242E+00 -.200E+01 -.126E+01 -.116E-02 0.202E-02 0.774E-03
-.121E+03 -.197E+03 -.363E+02 0.140E+03 0.209E+03 0.615E+02 -.188E+02 -.114E+02 -.252E+02 -.679E-03 -.636E-02 -.184E-01
-.165E+02 0.164E+03 -.188E+03 0.123E+02 -.196E+03 0.195E+03 0.419E+01 0.321E+02 -.668E+01 0.115E-01 0.908E-02 0.379E-02
0.299E+02 0.160E+03 0.178E+03 -.513E+02 -.169E+03 -.200E+03 0.214E+02 0.947E+01 0.217E+02 0.875E-02 -.497E-02 0.137E-01
0.190E+03 0.101E+03 0.131E+03 -.197E+03 -.120E+03 -.159E+03 0.670E+01 0.191E+02 0.288E+02 0.217E-01 0.140E-01 0.328E-02
0.422E+01 -.154E+03 0.160E+03 -.538E+01 0.158E+03 -.165E+03 0.119E+01 -.393E+01 0.566E+01 -.932E-02 -.195E-03 -.336E-02
-.781E+02 -.881E+02 -.186E+03 0.807E+02 0.925E+02 0.191E+03 -.260E+01 -.442E+01 -.490E+01 -.142E-02 0.526E-02 0.399E-02
-.185E+03 0.111E+03 0.395E+02 0.192E+03 -.114E+03 -.391E+02 -.693E+01 0.278E+01 -.386E+00 0.333E-02 -.902E-02 0.424E-02
0.190E+03 -.490E+02 -.852E+02 -.195E+03 0.511E+02 0.890E+02 0.527E+01 -.218E+01 -.385E+01 0.450E-02 0.314E-02 0.341E-02
-.209E+02 -.744E+02 0.101E+02 0.227E+02 0.797E+02 -.936E+01 -.183E+01 -.535E+01 -.717E+00 -.173E-02 -.968E-03 -.126E-02
0.617E+02 -.296E+02 0.387E+02 -.672E+02 0.297E+02 -.399E+02 0.548E+01 -.156E+00 0.122E+01 0.179E-03 -.127E-03 0.441E-03
-.321E+02 -.919E-01 0.705E+02 0.348E+02 -.214E+01 -.749E+02 -.269E+01 0.224E+01 0.435E+01 -.255E-02 0.116E-03 -.867E-03
0.292E+02 -.610E+02 -.399E+02 -.327E+02 0.653E+02 0.407E+02 0.352E+01 -.430E+01 -.782E+00 0.466E-03 0.303E-03 0.339E-03
-.699E+02 -.349E+02 -.136E+02 0.749E+02 0.370E+02 0.120E+02 -.497E+01 -.213E+01 0.157E+01 -.277E-03 0.881E-03 0.141E-02
-.159E+02 0.228E+02 -.720E+02 0.165E+02 -.256E+02 0.769E+02 -.595E+00 0.279E+01 -.492E+01 -.816E-03 0.166E-02 0.807E-03
-.648E+02 -.237E+02 0.354E+02 0.683E+02 0.274E+02 -.377E+02 -.353E+01 -.376E+01 0.228E+01 0.117E-02 -.245E-02 -.425E-03
-.263E+02 0.665E+02 0.381E+02 0.267E+02 -.714E+02 -.410E+02 -.358E+00 0.491E+01 0.291E+01 0.453E-03 -.178E-02 0.185E-02
-.460E+02 0.346E+02 -.515E+02 0.475E+02 -.356E+02 0.569E+02 -.148E+01 0.982E+00 -.540E+01 0.537E-03 -.905E-03 0.140E-03
0.163E+02 -.567E+02 -.493E+02 -.145E+02 0.609E+02 0.526E+02 -.178E+01 -.418E+01 -.326E+01 0.937E-03 -.981E-03 0.156E-02
0.472E+02 0.422E+02 -.477E+02 -.492E+02 -.462E+02 0.509E+02 0.207E+01 0.404E+01 -.331E+01 -.475E-05 -.696E-03 0.153E-03
0.652E+02 -.283E+02 0.279E+02 -.693E+02 0.303E+02 -.311E+02 0.415E+01 -.200E+01 0.326E+01 0.805E-03 0.168E-02 -.445E-03
0.237E+02 0.448E+02 0.239E+02 -.237E+02 -.447E+02 -.239E+02 0.644E-01 -.205E-01 0.185E-01 0.318E-04 0.355E-03 -.180E-02
-----------------------------------------------------------------------------------------------
-.880E+01 -.326E+02 -.110E+02 0.217E-12 0.114E-12 -.355E-13 0.876E+01 0.326E+02 0.110E+02 0.363E-01 0.101E-01 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12635 6.41309 4.84654 -0.033692 0.038947 -0.003269
5.69387 7.91317 4.48832 0.019575 0.023287 0.007865
5.57311 6.11837 6.38990 0.009033 -0.032869 0.043120
5.76495 5.24265 3.85559 0.025688 -0.017837 -0.016890
3.52190 6.26562 4.58220 -0.024274 -0.005095 -0.030166
5.43197 8.64278 3.28513 0.013771 -0.035071 -0.020669
6.07050 7.04460 7.35732 -0.014528 -0.003540 -0.019629
7.12909 4.79716 3.95421 -0.001953 -0.039558 -0.009567
2.50224 6.80665 5.42307 -0.011126 -0.063541 -0.002273
5.78985 9.67250 3.42774 -0.016170 -0.020805 0.009320
4.35479 8.66620 3.05295 -0.000437 0.002202 0.023297
5.96566 8.19321 2.43085 0.001484 0.008960 0.012096
5.37230 7.88356 7.50510 0.002233 0.010000 0.021075
7.04498 7.45378 7.04851 0.010681 -0.002525 0.005998
6.18595 6.50251 8.30702 0.004906 0.012670 -0.020816
7.80934 5.53950 3.51023 -0.018156 0.026675 -0.009088
7.19886 3.85501 3.39272 -0.005906 0.019034 -0.010546
7.41168 4.61438 5.00177 -0.011997 0.011665 0.009118
2.87160 7.62688 6.05873 0.012850 0.052134 0.024166
2.09654 6.01420 6.07419 0.014808 0.035294 -0.036607
1.69407 7.19780 4.78602 0.022691 -0.027250 0.006805
4.77409 3.83401 3.33774 0.000520 0.007221 0.016660
-----------------------------------------------------------------------------------
total drift: -0.009781 -0.003243 0.015250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0573773461 eV
energy without entropy= -116.0010122861 energy(sigma->0) = -116.03858899
d Force = 0.3251732E-03[ 0.290E-03, 0.360E-03] d Energy = 0.3339167E-03-0.874E-05
d Force = 0.1993809E+00[ 0.202E+00, 0.197E+00] d Ewald = 0.1993810E+00-0.102E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000334 1 .order -0.000325 -0.000360 -0.000290
(g-gl).g = 0.218E-02 g.g = 0.221E-02 gl.gl = 0.149E-02
g(Force) = 0.221E-02 g(Stress)= 0.000E+00 ortho =-0.127E-03
gamma = 1.46843
trial = 0.17818
opt step = 0.71272 (harmonic = 0.91098) maximal distance =0.02039744
next E = -116.057965 (d E = -0.00092)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1796365E-03 (-0.6332726E-01)
number of electron 57.0000087 magnetization
augmentation part 3.0721192 magnetization
free energy = -0.116057203127E+03 energy without entropy= -0.116000838058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7737631E-03 (-0.1008070E-02)
number of electron 57.0000087 magnetization
augmentation part 3.0730245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
1.1837
free energy = -0.116057976891E+03 energy without entropy= -0.116001611615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5676599E-04 (-0.3383523E-04)
number of electron 57.0000087 magnetization
augmentation part 3.0729526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
0.9608 2.3639
free energy = -0.116057920125E+03 energy without entropy= -0.116001554785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2352564E-05 (-0.1485078E-04)
number of electron 57.0000087 magnetization
augmentation part 3.0725316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
2.3887 1.0270 1.0270
free energy = -0.116057922477E+03 energy without entropy= -0.116001557184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 165( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1993258E-06 (-0.2603779E-05)
number of electron 57.0000087 magnetization
augmentation part 3.0725316 magnetization
free energy = -0.116057922278E+03 energy without entropy= -0.116001556996E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6008 2 -79.7701 3 -79.7837 4 -80.2300 5 -79.7076
6 -58.8680 7 -58.9064 8 -58.9318 9 -58.9403 10 -41.0882
11 -41.1124 12 -41.1241 13 -41.1735 14 -41.1297 15 -41.1543
16 -41.2611 17 -41.1633 18 -41.1918 19 -41.2805 20 -41.1090
21 -41.1781 22 -39.1644
E-fermi : -2.9103 XC(G=0): -2.5442 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2033 2.00000
2 -24.4248 2.00000
3 -24.2651 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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25 -6.4019 2.00000
26 -6.2189 2.00000
27 -6.0467 2.00000
28 -5.6900 2.00000
29 -2.9077 0.97796
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31 0.2153 -0.00000
32 0.7682 -0.00000
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34 1.3276 -0.00000
35 1.3696 -0.00000
36 1.4176 -0.00000
37 1.6116 -0.00000
38 1.6342 -0.00000
39 1.7939 -0.00000
40 2.1427 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2037 2.00000
2 -24.4252 2.00000
3 -24.2655 2.00000
4 -24.1937 2.00000
5 -16.6974 2.00000
6 -16.1170 2.00000
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8 -15.8950 2.00000
9 -12.5935 2.00000
10 -11.3987 2.00000
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12 -11.1952 2.00000
13 -10.3141 2.00000
14 -10.2391 2.00000
15 -10.1110 2.00000
16 -10.0735 2.00000
17 -10.0203 2.00000
18 -9.7867 2.00000
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20 -9.6324 2.00000
21 -7.5852 2.00000
22 -7.1358 2.00000
23 -6.8645 2.00000
24 -6.6066 2.00000
25 -6.4001 2.00000
26 -6.2172 2.00000
27 -6.0470 2.00000
28 -5.6878 2.00000
29 -2.9135 1.02745
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31 0.3354 -0.00000
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37 1.5897 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2037 2.00000
2 -24.4252 2.00000
3 -24.2656 2.00000
4 -24.1938 2.00000
5 -16.6974 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2037 2.00000
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3 -24.2656 2.00000
4 -24.1936 2.00000
5 -16.6969 2.00000
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36 1.4613 -0.00000
37 1.6308 -0.00000
38 1.8555 -0.00000
39 1.9188 -0.00000
40 2.0590 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2037 2.00000
2 -24.4251 2.00000
3 -24.2655 2.00000
4 -24.1937 2.00000
5 -16.6973 2.00000
6 -16.1166 2.00000
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8 -15.8949 2.00000
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28 -5.6870 2.00000
29 -2.9131 1.02382
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2037 2.00000
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3 -24.2655 2.00000
4 -24.1937 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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4 -24.1933 2.00000
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25 -6.4010 2.00000
26 -6.2144 2.00000
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40 2.3208 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.874 -6.843 -0.022 0.134 -0.067 0.003 -0.056 0.023
-6.843 3.821 0.053 -0.066 0.038 -0.011 0.029 -0.012
-0.022 0.053 5.834 0.042 0.227 -1.915 -0.027 -0.100
0.134 -0.066 0.042 5.853 0.340 -0.027 -1.920 -0.145
-0.067 0.038 0.227 0.340 5.936 -0.100 -0.145 -1.931
0.003 -0.011 -1.915 -0.027 -0.100 0.652 0.012 0.040
-0.056 0.029 -0.027 -1.920 -0.145 0.012 0.654 0.057
0.023 -0.012 -0.100 -0.145 -1.931 0.040 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 793.54057 369.74880 619.52319 -202.06546 88.71633 -29.98959
Hartree 1485.19185 1178.25524 1347.41789 -142.94842 54.96226 -34.92133
E(xc) -233.51694 -233.64544 -233.56295 -0.04545 0.20352 0.08705
Local -2897.03096 -2177.31206 -2586.58937 339.01227 -137.48708 67.65115
n-local -115.93672 -119.72795 -117.72907 -1.56766 0.75681 0.21989
augment 21.85651 22.79232 22.10927 0.45780 -0.48049 -0.18672
Kinetic 929.77908 943.57578 932.91357 7.12920 -6.45777 -2.82529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8690815 -4.0657663 -3.6699389 -0.0277163 0.2135745 0.0351537
in kB -6.1989546 -6.5140787 -5.8798930 -0.0444064 0.3421842 0.0563224
external PRESSURE = -6.1976421 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+02 0.175E+02 0.583E+01 -.116E+02 -.155E+02 -.458E+01 0.243E+00 -.200E+01 -.130E+01 0.662E-03 0.803E-04 0.925E-03
-.121E+03 -.197E+03 -.367E+02 0.139E+03 0.209E+03 0.619E+02 -.188E+02 -.114E+02 -.253E+02 0.325E-02 -.472E-03 0.831E-02
-.159E+02 0.164E+03 -.188E+03 0.117E+02 -.196E+03 0.194E+03 0.421E+01 0.321E+02 -.667E+01 -.151E-02 0.168E-02 0.504E-02
0.300E+02 0.159E+03 0.179E+03 -.515E+02 -.169E+03 -.200E+03 0.214E+02 0.944E+01 0.217E+02 0.417E-03 0.534E-02 -.108E-01
0.190E+03 0.102E+03 0.131E+03 -.196E+03 -.121E+03 -.160E+03 0.671E+01 0.192E+02 0.288E+02 -.120E-01 -.286E-02 -.218E-02
0.384E+01 -.154E+03 0.160E+03 -.500E+01 0.158E+03 -.165E+03 0.116E+01 -.392E+01 0.567E+01 0.372E-02 -.154E-02 -.189E-02
-.784E+02 -.880E+02 -.186E+03 0.810E+02 0.924E+02 0.191E+03 -.261E+01 -.442E+01 -.489E+01 0.810E-03 -.307E-02 -.310E-03
-.185E+03 0.111E+03 0.396E+02 0.192E+03 -.114E+03 -.392E+02 -.693E+01 0.278E+01 -.377E+00 -.663E-03 0.637E-02 -.347E-02
0.190E+03 -.491E+02 -.851E+02 -.195E+03 0.512E+02 0.890E+02 0.530E+01 -.215E+01 -.384E+01 -.251E-02 -.160E-02 -.138E-02
-.209E+02 -.743E+02 0.998E+01 0.227E+02 0.796E+02 -.925E+01 -.183E+01 -.533E+01 -.727E+00 0.923E-03 0.272E-03 -.352E-03
0.616E+02 -.295E+02 0.389E+02 -.670E+02 0.296E+02 -.401E+02 0.547E+01 -.147E+00 0.124E+01 -.131E-02 -.467E-03 -.611E-03
-.324E+02 -.128E+00 0.704E+02 0.351E+02 -.210E+01 -.747E+02 -.270E+01 0.224E+01 0.434E+01 0.778E-03 -.550E-03 -.945E-03
0.292E+02 -.610E+02 -.401E+02 -.328E+02 0.653E+02 0.409E+02 0.352E+01 -.431E+01 -.795E+00 0.326E-03 -.802E-03 0.433E-04
-.699E+02 -.349E+02 -.135E+02 0.749E+02 0.371E+02 0.119E+02 -.498E+01 -.214E+01 0.158E+01 -.381E-03 -.710E-03 0.289E-03
-.161E+02 0.229E+02 -.720E+02 0.167E+02 -.257E+02 0.769E+02 -.610E+00 0.281E+01 -.491E+01 -.448E-04 0.506E-04 -.453E-03
-.647E+02 -.239E+02 0.352E+02 0.682E+02 0.277E+02 -.374E+02 -.351E+01 -.378E+01 0.225E+01 -.320E-03 0.395E-03 -.372E-03
-.264E+02 0.664E+02 0.384E+02 0.268E+02 -.713E+02 -.414E+02 -.363E+00 0.491E+01 0.294E+01 -.190E-04 0.686E-03 -.800E-03
-.460E+02 0.348E+02 -.515E+02 0.474E+02 -.358E+02 0.569E+02 -.147E+01 0.101E+01 -.540E+01 0.204E-03 0.116E-02 0.240E-03
0.163E+02 -.570E+02 -.489E+02 -.145E+02 0.612E+02 0.522E+02 -.178E+01 -.419E+01 -.322E+01 -.447E-03 -.622E-03 0.157E-03
0.470E+02 0.421E+02 -.481E+02 -.491E+02 -.461E+02 0.514E+02 0.205E+01 0.403E+01 -.336E+01 -.229E-03 0.475E-03 -.382E-03
0.653E+02 -.280E+02 0.279E+02 -.694E+02 0.300E+02 -.311E+02 0.417E+01 -.198E+01 0.326E+01 0.208E-03 -.291E-03 0.135E-03
0.236E+02 0.449E+02 0.235E+02 -.236E+02 -.449E+02 -.235E+02 0.644E-01 -.206E-01 0.190E-01 -.112E-03 0.990E-03 -.135E-02
-----------------------------------------------------------------------------------------------
-.878E+01 -.327E+02 -.111E+02 0.117E-12 -.711E-13 0.604E-13 0.878E+01 0.327E+02 0.111E+02 -.829E-02 0.451E-02 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12263 6.41348 4.84765 0.011598 0.017383 -0.055152
5.69326 7.91394 4.49096 -0.007651 0.009143 -0.011300
5.57113 6.11694 6.39006 -0.011573 -0.054890 0.016376
5.76371 5.24457 3.85313 0.004506 0.009181 0.011496
3.51838 6.26360 4.58133 0.001754 -0.008668 -0.033524
5.43508 8.64300 3.28539 0.008072 -0.015412 0.004229
6.07093 7.04177 7.35625 -0.015961 -0.006945 -0.002803
7.12906 4.80138 3.95202 -0.022790 -0.002728 -0.002669
2.49955 6.80565 5.42210 0.028166 0.001689 0.015512
5.79277 9.67373 3.43019 -0.035455 -0.055855 -0.001204
4.35796 8.66494 3.04924 0.026534 0.007970 0.029919
5.97207 8.19366 2.43299 0.002128 0.007384 0.018893
5.37310 7.87959 7.50623 -0.011944 0.030219 0.031279
7.04370 7.45165 7.04574 0.033827 0.005828 -0.002856
6.18922 6.49818 8.30433 0.005916 0.013237 -0.005502
7.80784 5.54828 3.51296 -0.017993 0.019303 -0.006922
7.20003 3.86320 3.38619 0.006040 -0.007981 -0.026745
7.41026 4.61380 4.99891 -0.009636 0.010826 0.014576
2.87010 7.63108 6.05212 -0.004282 0.032514 0.009130
2.09869 6.01749 6.07907 -0.001263 0.001493 -0.015919
1.68924 7.19202 4.78594 0.008036 -0.023435 -0.004544
4.77503 3.82571 3.35304 0.001970 0.009741 0.017728
-----------------------------------------------------------------------------------
total drift: -0.009399 -0.005298 0.015355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0579222779 eV
energy without entropy= -116.0015569963 energy(sigma->0) = -116.03913385
d Force = 0.5301099E-03[ 0.190E-03, 0.870E-03] d Energy = 0.5449318E-03-0.148E-04
d Force = 0.6241615E+00[ 0.644E+00, 0.605E+00] d Ewald = 0.6241645E+00-0.292E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2673907E-04 (-0.5010087E-02)
number of electron 57.0000086 magnetization
augmentation part 3.0724267 magnetization
free energy = -0.116057895738E+03 energy without entropy= -0.116001530430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6581689E-04 (-0.8192551E-04)
number of electron 57.0000086 magnetization
augmentation part 3.0726398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
1.1763
free energy = -0.116057961555E+03 energy without entropy= -0.116001596171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 166( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3416991E-05 (-0.2621686E-05)
number of electron 57.0000086 magnetization
augmentation part 3.0726398 magnetization
free energy = -0.116057958138E+03 energy without entropy= -0.116001592718E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6022 2 -79.7706 3 -79.7845 4 -80.2280 5 -79.7103
6 -58.8673 7 -58.9056 8 -58.9301 9 -58.9416 10 -41.0862
11 -41.1090 12 -41.1252 13 -41.1737 14 -41.1314 15 -41.1553
16 -41.2625 17 -41.1635 18 -41.1896 19 -41.2773 20 -41.1139
21 -41.1818 22 -39.1633
E-fermi : -2.9102 XC(G=0): -2.5439 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2020 2.00000
2 -24.4226 2.00000
3 -24.2679 2.00000
4 -24.1925 2.00000
5 -16.6968 2.00000
6 -16.1165 2.00000
7 -16.0048 2.00000
8 -15.8948 2.00000
9 -12.5927 2.00000
10 -11.3974 2.00000
11 -11.2256 2.00000
12 -11.1947 2.00000
13 -10.3147 2.00000
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35 1.1884 -0.00000
36 1.2456 -0.00000
37 1.8636 -0.00000
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39 2.0751 -0.00000
40 2.1545 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2025 2.00000
2 -24.4230 2.00000
3 -24.2683 2.00000
4 -24.1929 2.00000
5 -16.6965 2.00000
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14 -10.2395 2.00000
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23 -6.8628 2.00000
24 -6.6064 2.00000
25 -6.4019 2.00000
26 -6.2197 2.00000
27 -6.0479 2.00000
28 -5.6915 2.00000
29 -2.9076 0.97803
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31 0.2150 -0.00000
32 0.7675 -0.00000
33 1.0744 -0.00000
34 1.3281 -0.00000
35 1.3699 -0.00000
36 1.4180 -0.00000
37 1.6117 -0.00000
38 1.6349 -0.00000
39 1.7932 -0.00000
40 2.1430 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2024 2.00000
2 -24.4230 2.00000
3 -24.2683 2.00000
4 -24.1930 2.00000
5 -16.6969 2.00000
6 -16.1169 2.00000
7 -16.0051 2.00000
8 -15.8950 2.00000
9 -12.5930 2.00000
10 -11.3982 2.00000
11 -11.2261 2.00000
12 -11.1949 2.00000
13 -10.3138 2.00000
14 -10.2384 2.00000
15 -10.1108 2.00000
16 -10.0743 2.00000
17 -10.0209 2.00000
18 -9.7867 2.00000
19 -9.6936 2.00000
20 -9.6321 2.00000
21 -7.5845 2.00000
22 -7.1359 2.00000
23 -6.8639 2.00000
24 -6.6069 2.00000
25 -6.4001 2.00000
26 -6.2180 2.00000
27 -6.0482 2.00000
28 -5.6893 2.00000
29 -2.9135 1.02744
30 -0.0849 -0.00000
31 0.3362 -0.00000
32 0.8586 -0.00000
33 0.9293 -0.00000
34 1.1995 -0.00000
35 1.2154 -0.00000
36 1.4794 -0.00000
37 1.5896 -0.00000
38 1.6892 -0.00000
39 1.9433 -0.00000
40 2.2830 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2024 2.00000
2 -24.4230 2.00000
3 -24.2684 2.00000
4 -24.1930 2.00000
5 -16.6969 2.00000
6 -16.1163 2.00000
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9 -12.5923 2.00000
10 -11.3977 2.00000
11 -11.2272 2.00000
12 -11.1960 2.00000
13 -10.3152 2.00000
14 -10.2404 2.00000
15 -10.1050 2.00000
16 -10.0746 2.00000
17 -10.0211 2.00000
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19 -9.6930 2.00000
20 -9.6331 2.00000
21 -7.5855 2.00000
22 -7.1349 2.00000
23 -6.8645 2.00000
24 -6.6070 2.00000
25 -6.4009 2.00000
26 -6.2191 2.00000
27 -6.0486 2.00000
28 -5.6888 2.00000
29 -2.9061 0.96524
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32 0.8496 -0.00000
33 1.1763 -0.00000
34 1.2193 -0.00000
35 1.3224 -0.00000
36 1.4225 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2024 2.00000
2 -24.4230 2.00000
3 -24.2684 2.00000
4 -24.1929 2.00000
5 -16.6963 2.00000
6 -16.1166 2.00000
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14 -10.2386 2.00000
15 -10.1111 2.00000
16 -10.0736 2.00000
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23 -6.8625 2.00000
24 -6.6064 2.00000
25 -6.4017 2.00000
26 -6.2173 2.00000
27 -6.0482 2.00000
28 -5.6913 2.00000
29 -2.9146 1.03702
30 0.1956 -0.00000
31 0.2755 -0.00000
32 0.5774 -0.00000
33 0.7770 -0.00000
34 1.0975 -0.00000
35 1.2956 -0.00000
36 1.4612 -0.00000
37 1.6303 -0.00000
38 1.8557 -0.00000
39 1.9195 -0.00000
40 2.0600 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2024 2.00000
2 -24.4229 2.00000
3 -24.2683 2.00000
4 -24.1930 2.00000
5 -16.6967 2.00000
6 -16.1165 2.00000
7 -16.0058 2.00000
8 -15.8950 2.00000
9 -12.5923 2.00000
10 -11.3981 2.00000
11 -11.2272 2.00000
12 -11.1956 2.00000
13 -10.3137 2.00000
14 -10.2397 2.00000
15 -10.1075 2.00000
16 -10.0747 2.00000
17 -10.0209 2.00000
18 -9.7871 2.00000
19 -9.6935 2.00000
20 -9.6322 2.00000
21 -7.5844 2.00000
22 -7.1357 2.00000
23 -6.8644 2.00000
24 -6.6071 2.00000
25 -6.4003 2.00000
26 -6.2164 2.00000
27 -6.0486 2.00000
28 -5.6885 2.00000
29 -2.9130 1.02374
30 0.1227 -0.00000
31 0.2448 -0.00000
32 0.5859 -0.00000
33 0.7552 -0.00000
34 1.0664 -0.00000
35 1.4113 -0.00000
36 1.5255 -0.00000
37 1.7374 -0.00000
38 1.7867 -0.00000
39 1.9268 -0.00000
40 2.1241 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2025 2.00000
2 -24.4230 2.00000
3 -24.2683 2.00000
4 -24.1930 2.00000
5 -16.6963 2.00000
6 -16.1159 2.00000
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8 -15.8962 2.00000
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12 -11.1952 2.00000
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20 -9.6326 2.00000
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23 -6.8629 2.00000
24 -6.6069 2.00000
25 -6.4022 2.00000
26 -6.2185 2.00000
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35 1.4169 -0.00000
36 1.5973 -0.00000
37 1.7901 -0.00000
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40 2.1911 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2021 2.00000
2 -24.4227 2.00000
3 -24.2679 2.00000
4 -24.1926 2.00000
5 -16.6960 2.00000
6 -16.1160 2.00000
7 -16.0057 2.00000
8 -15.8961 2.00000
9 -12.5911 2.00000
10 -11.3969 2.00000
11 -11.2269 2.00000
12 -11.1946 2.00000
13 -10.3152 2.00000
14 -10.2396 2.00000
15 -10.1073 2.00000
16 -10.0737 2.00000
17 -10.0189 2.00000
18 -9.7862 2.00000
19 -9.6963 2.00000
20 -9.6316 2.00000
21 -7.5856 2.00000
22 -7.1326 2.00000
23 -6.8622 2.00000
24 -6.6061 2.00000
25 -6.4010 2.00000
26 -6.2153 2.00000
27 -6.0477 2.00000
28 -5.6898 2.00000
29 -2.9138 1.02991
30 0.3998 -0.00000
31 0.4169 -0.00000
32 0.4851 -0.00000
33 0.6986 -0.00000
34 0.8884 -0.00000
35 0.9496 -0.00000
36 1.2190 -0.00000
37 1.3500 -0.00000
38 2.0679 -0.00000
39 2.2595 -0.00000
40 2.3207 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.010 -0.013 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.865 -6.837 -0.022 0.138 -0.064 0.003 -0.058 0.023
-6.837 3.817 0.054 -0.068 0.036 -0.011 0.030 -0.012
-0.022 0.054 5.827 0.041 0.229 -1.912 -0.026 -0.101
0.138 -0.068 0.041 5.851 0.343 -0.026 -1.919 -0.146
-0.064 0.036 0.229 0.343 5.934 -0.101 -0.146 -1.931
0.003 -0.011 -1.912 -0.026 -0.101 0.651 0.012 0.040
-0.058 0.030 -0.026 -1.919 -0.146 0.012 0.654 0.058
0.023 -0.012 -0.101 -0.146 -1.931 0.040 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 794.08467 369.15471 619.39120 -201.41862 88.59935 -30.12729
Hartree 1485.58594 1177.88995 1347.23709 -142.57745 54.89917 -35.06830
E(xc) -233.51427 -233.64240 -233.56070 -0.04455 0.20334 0.08642
Local -2897.94629 -2176.36423 -2586.26364 338.02826 -137.32243 67.93345
n-local -115.93066 -119.74269 -117.73199 -1.55463 0.75173 0.22586
augment 21.85439 22.79398 22.10904 0.45467 -0.47943 -0.18682
Kinetic 929.75161 943.60069 932.91230 7.07125 -6.44185 -2.83169
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8670772 -4.0624488 -3.6591674 -0.0410580 0.2098806 0.0316230
in kB -6.1957434 -6.5087633 -5.8626350 -0.0657822 0.3362659 0.0506656
external PRESSURE = -6.1890473 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+02 0.175E+02 0.583E+01 -.117E+02 -.155E+02 -.458E+01 0.239E+00 -.200E+01 -.132E+01 -.221E-02 0.246E-02 0.879E-03
-.120E+03 -.197E+03 -.368E+02 0.139E+03 0.209E+03 0.621E+02 -.188E+02 -.114E+02 -.253E+02 -.154E-02 -.505E-02 -.151E-01
-.158E+02 0.164E+03 -.188E+03 0.116E+02 -.196E+03 0.194E+03 0.421E+01 0.321E+02 -.667E+01 0.830E-02 0.828E-02 0.354E-02
0.301E+02 0.159E+03 0.179E+03 -.515E+02 -.169E+03 -.200E+03 0.214E+02 0.944E+01 0.218E+02 0.587E-02 -.272E-02 0.110E-01
0.190E+03 0.102E+03 0.131E+03 -.196E+03 -.121E+03 -.160E+03 0.670E+01 0.192E+02 0.288E+02 0.165E-01 0.125E-01 0.274E-02
0.376E+01 -.154E+03 0.160E+03 -.490E+01 0.158E+03 -.165E+03 0.116E+01 -.391E+01 0.568E+01 -.816E-02 -.601E-03 -.291E-02
-.785E+02 -.880E+02 -.186E+03 0.811E+02 0.924E+02 0.191E+03 -.262E+01 -.442E+01 -.489E+01 -.172E-02 0.436E-02 0.311E-02
-.185E+03 0.111E+03 0.396E+02 0.192E+03 -.114E+03 -.392E+02 -.693E+01 0.278E+01 -.375E+00 0.285E-02 -.680E-02 0.353E-02
0.190E+03 -.491E+02 -.851E+02 -.195E+03 0.513E+02 0.890E+02 0.530E+01 -.214E+01 -.384E+01 0.370E-02 0.243E-02 0.266E-02
-.209E+02 -.743E+02 0.995E+01 0.227E+02 0.795E+02 -.922E+01 -.183E+01 -.533E+01 -.730E+00 -.151E-02 -.103E-02 -.110E-02
0.616E+02 -.294E+02 0.389E+02 -.670E+02 0.296E+02 -.401E+02 0.546E+01 -.145E+00 0.125E+01 0.445E-04 -.255E-03 0.406E-03
-.324E+02 -.140E+00 0.703E+02 0.351E+02 -.209E+01 -.747E+02 -.271E+01 0.224E+01 0.434E+01 -.224E-02 0.125E-03 -.679E-03
0.292E+02 -.610E+02 -.401E+02 -.328E+02 0.654E+02 0.410E+02 0.353E+01 -.431E+01 -.798E+00 0.235E-03 0.184E-03 0.224E-03
-.699E+02 -.350E+02 -.135E+02 0.750E+02 0.371E+02 0.119E+02 -.498E+01 -.214E+01 0.158E+01 -.260E-03 0.729E-03 0.116E-02
-.161E+02 0.230E+02 -.720E+02 0.167E+02 -.258E+02 0.769E+02 -.614E+00 0.281E+01 -.491E+01 -.781E-03 0.146E-02 0.629E-03
-.647E+02 -.240E+02 0.351E+02 0.682E+02 0.278E+02 -.373E+02 -.351E+01 -.379E+01 0.225E+01 0.106E-02 -.179E-02 -.355E-03
-.265E+02 0.664E+02 0.385E+02 0.268E+02 -.713E+02 -.415E+02 -.364E+00 0.491E+01 0.295E+01 0.363E-03 -.145E-02 0.148E-02
-.459E+02 0.349E+02 -.515E+02 0.474E+02 -.359E+02 0.569E+02 -.147E+01 0.101E+01 -.540E+01 0.507E-03 -.563E-03 0.226E-03
0.163E+02 -.571E+02 -.488E+02 -.145E+02 0.613E+02 0.520E+02 -.178E+01 -.419E+01 -.321E+01 0.715E-03 -.960E-03 0.122E-02
0.470E+02 0.420E+02 -.482E+02 -.490E+02 -.461E+02 0.516E+02 0.205E+01 0.403E+01 -.337E+01 0.860E-04 -.385E-03 0.299E-04
0.653E+02 -.280E+02 0.279E+02 -.695E+02 0.299E+02 -.311E+02 0.418E+01 -.198E+01 0.326E+01 0.852E-03 0.134E-02 -.300E-03
0.235E+02 0.450E+02 0.234E+02 -.236E+02 -.449E+02 -.234E+02 0.644E-01 -.207E-01 0.192E-01 -.199E-03 0.430E-03 -.155E-02
-----------------------------------------------------------------------------------------------
-.880E+01 -.327E+02 -.111E+02 0.568E-13 0.711E-13 0.227E-12 0.878E+01 0.327E+02 0.111E+02 0.224E-01 0.127E-01 0.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12159 6.41359 4.84796 0.025232 0.010768 -0.067695
5.69309 7.91415 4.49170 -0.013918 0.003883 -0.015757
5.57057 6.11654 6.39011 -0.015175 -0.056300 0.007471
5.76337 5.24511 3.85245 -0.000211 0.016050 0.020929
3.51739 6.26304 4.58109 0.007081 -0.008126 -0.032051
5.43595 8.64306 3.28546 0.007705 -0.009551 0.010414
6.07105 7.04097 7.35595 -0.016259 -0.009584 0.000805
7.12905 4.80256 3.95141 -0.027403 0.010070 -0.001029
2.49879 6.80537 5.42183 0.037664 0.017181 0.019077
5.79359 9.67408 3.43088 -0.040051 -0.064166 -0.003768
4.35884 8.66458 3.04820 0.031115 0.009391 0.031278
5.97386 8.19379 2.43359 0.003104 0.006135 0.019961
5.37332 7.87848 7.50655 -0.015877 0.035358 0.034054
7.04334 7.45105 7.04497 0.039249 0.007382 -0.005104
6.19014 6.49697 8.30358 0.005945 0.013363 -0.002440
7.80742 5.55074 3.51373 -0.019304 0.016422 -0.006008
7.20035 3.86549 3.38436 0.009130 -0.015331 -0.031368
7.40987 4.61363 4.99810 -0.009202 0.010622 0.016328
2.86967 7.63226 6.05027 -0.009648 0.026615 0.005084
2.09929 6.01841 6.08044 -0.005720 -0.007393 -0.010965
1.68788 7.19039 4.78591 0.004493 -0.022927 -0.007138
4.77530 3.82338 3.35733 0.002050 0.010139 0.017922
-----------------------------------------------------------------------------------
total drift: -0.004402 -0.000180 0.014326
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0579581380 eV
energy without entropy= -116.0015927182 energy(sigma->0) = -116.03916966
d Force = 0.2869701E-04[ 0.400E-05, 0.534E-04] d Energy = 0.3586016E-04-0.716E-05
d Force = 0.1819805E+00[ 0.184E+00, 0.180E+00] d Ewald = 0.1819805E+00-0.246E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3210326E-03 (-0.1021850E-01)
number of electron 57.0000084 magnetization
augmentation part 3.0718215 magnetization
free energy = -0.116058282588E+03 energy without entropy= -0.116001916608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1275595E-03 (-0.1718076E-03)
number of electron 57.0000084 magnetization
augmentation part 3.0723604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
1.1432
free energy = -0.116058410147E+03 energy without entropy= -0.116002044125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 167( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7723588E-05 (-0.5778984E-05)
number of electron 57.0000084 magnetization
augmentation part 3.0723604 magnetization
free energy = -0.116058402423E+03 energy without entropy= -0.116002036497E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6043 2 -79.7734 3 -79.7831 4 -80.2274 5 -79.7129
6 -58.8671 7 -58.9036 8 -58.9303 9 -58.9420 10 -41.0917
11 -41.1103 12 -41.1287 13 -41.1695 14 -41.1243 15 -41.1564
16 -41.2605 17 -41.1605 18 -41.1855 19 -41.2777 20 -41.1168
21 -41.1800 22 -39.1638
E-fermi : -2.9120 XC(G=0): -2.5425 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2021 2.00000
2 -24.4231 2.00000
3 -24.2669 2.00000
4 -24.1943 2.00000
5 -16.6953 2.00000
6 -16.1148 2.00000
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38 1.8964 -0.00000
39 2.0764 -0.00000
40 2.1533 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2026 2.00000
2 -24.4235 2.00000
3 -24.2673 2.00000
4 -24.1948 2.00000
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6 -16.1147 2.00000
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25 -6.4020 2.00000
26 -6.2222 2.00000
27 -6.0485 2.00000
28 -5.6927 2.00000
29 -2.9094 0.97818
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31 0.2153 -0.00000
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33 1.0745 -0.00000
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35 1.3707 -0.00000
36 1.4184 -0.00000
37 1.6129 -0.00000
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39 1.7937 -0.00000
40 2.1441 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2026 2.00000
2 -24.4235 2.00000
3 -24.2673 2.00000
4 -24.1948 2.00000
5 -16.6954 2.00000
6 -16.1152 2.00000
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10 -11.3976 2.00000
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13 -10.3136 2.00000
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15 -10.1113 2.00000
16 -10.0736 2.00000
17 -10.0187 2.00000
18 -9.7882 2.00000
19 -9.6921 2.00000
20 -9.6322 2.00000
21 -7.5836 2.00000
22 -7.1367 2.00000
23 -6.8639 2.00000
24 -6.6055 2.00000
25 -6.4002 2.00000
26 -6.2204 2.00000
27 -6.0487 2.00000
28 -5.6905 2.00000
29 -2.9152 1.02734
30 -0.0847 -0.00000
31 0.3379 -0.00000
32 0.8576 -0.00000
33 0.9295 -0.00000
34 1.1998 -0.00000
35 1.2157 -0.00000
36 1.4796 -0.00000
37 1.5900 -0.00000
38 1.6904 -0.00000
39 1.9463 -0.00000
40 2.2841 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2025 2.00000
2 -24.4235 2.00000
3 -24.2674 2.00000
4 -24.1948 2.00000
5 -16.6954 2.00000
6 -16.1146 2.00000
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11 -11.2264 2.00000
12 -11.1958 2.00000
13 -10.3151 2.00000
14 -10.2402 2.00000
15 -10.1054 2.00000
16 -10.0740 2.00000
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21 -7.5846 2.00000
22 -7.1357 2.00000
23 -6.8644 2.00000
24 -6.6056 2.00000
25 -6.4010 2.00000
26 -6.2215 2.00000
27 -6.0492 2.00000
28 -5.6900 2.00000
29 -2.9079 0.96537
30 -0.0231 -0.00000
31 0.1486 -0.00000
32 0.8490 -0.00000
33 1.1767 -0.00000
34 1.2203 -0.00000
35 1.3239 -0.00000
36 1.4233 -0.00000
37 1.4879 -0.00000
38 1.7101 -0.00000
39 1.8391 -0.00000
40 2.1995 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2025 2.00000
2 -24.4235 2.00000
3 -24.2674 2.00000
4 -24.1947 2.00000
5 -16.6948 2.00000
6 -16.1149 2.00000
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29 -2.9163 1.03689
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37 1.6301 -0.00000
38 1.8570 -0.00000
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40 2.0623 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2025 2.00000
2 -24.4235 2.00000
3 -24.2673 2.00000
4 -24.1948 2.00000
5 -16.6952 2.00000
6 -16.1148 2.00000
7 -16.0063 2.00000
8 -15.8939 2.00000
9 -12.5920 2.00000
10 -11.3976 2.00000
11 -11.2264 2.00000
12 -11.1954 2.00000
13 -10.3136 2.00000
14 -10.2395 2.00000
15 -10.1080 2.00000
16 -10.0740 2.00000
17 -10.0187 2.00000
18 -9.7886 2.00000
19 -9.6919 2.00000
20 -9.6323 2.00000
21 -7.5835 2.00000
22 -7.1365 2.00000
23 -6.8643 2.00000
24 -6.6058 2.00000
25 -6.4004 2.00000
26 -6.2188 2.00000
27 -6.0492 2.00000
28 -5.6897 2.00000
29 -2.9148 1.02358
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31 0.2451 -0.00000
32 0.5869 -0.00000
33 0.7573 -0.00000
34 1.0653 -0.00000
35 1.4120 -0.00000
36 1.5252 -0.00000
37 1.7384 -0.00000
38 1.7871 -0.00000
39 1.9285 -0.00000
40 2.1253 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2026 2.00000
2 -24.4235 2.00000
3 -24.2673 2.00000
4 -24.1948 2.00000
5 -16.6947 2.00000
6 -16.1142 2.00000
7 -16.0064 2.00000
8 -15.8952 2.00000
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10 -11.3963 2.00000
11 -11.2265 2.00000
12 -11.1950 2.00000
13 -10.3168 2.00000
14 -10.2406 2.00000
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16 -10.0733 2.00000
17 -10.0174 2.00000
18 -9.7878 2.00000
19 -9.6948 2.00000
20 -9.6327 2.00000
21 -7.5864 2.00000
22 -7.1330 2.00000
23 -6.8628 2.00000
24 -6.6056 2.00000
25 -6.4023 2.00000
26 -6.2209 2.00000
27 -6.0489 2.00000
28 -5.6920 2.00000
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40 2.1915 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2022 2.00000
2 -24.4232 2.00000
3 -24.2669 2.00000
4 -24.1944 2.00000
5 -16.6944 2.00000
6 -16.1143 2.00000
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8 -15.8950 2.00000
9 -12.5909 2.00000
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12 -11.1944 2.00000
13 -10.3150 2.00000
14 -10.2395 2.00000
15 -10.1077 2.00000
16 -10.0730 2.00000
17 -10.0167 2.00000
18 -9.7877 2.00000
19 -9.6947 2.00000
20 -9.6317 2.00000
21 -7.5847 2.00000
22 -7.1333 2.00000
23 -6.8622 2.00000
24 -6.6048 2.00000
25 -6.4011 2.00000
26 -6.2176 2.00000
27 -6.0483 2.00000
28 -5.6910 2.00000
29 -2.9155 1.02974
30 0.4005 -0.00000
31 0.4169 -0.00000
32 0.4841 -0.00000
33 0.6993 -0.00000
34 0.8907 -0.00000
35 0.9507 -0.00000
36 1.2194 -0.00000
37 1.3521 -0.00000
38 2.0684 -0.00000
39 2.2601 -0.00000
40 2.3202 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.000 0.001 4.346 0.001 0.002 8.108
-0.009 -0.013 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.851 -6.829 -0.024 0.128 -0.062 0.004 -0.054 0.022
-6.829 3.812 0.054 -0.062 0.034 -0.011 0.028 -0.011
-0.024 0.054 5.827 0.043 0.231 -1.913 -0.027 -0.102
0.128 -0.062 0.043 5.839 0.338 -0.027 -1.915 -0.144
-0.062 0.034 0.231 0.338 5.930 -0.102 -0.144 -1.929
0.004 -0.011 -1.913 -0.027 -0.102 0.652 0.012 0.040
-0.054 0.028 -0.027 -1.915 -0.144 0.012 0.652 0.057
0.022 -0.011 -0.102 -0.144 -1.929 0.040 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 794.40721 369.08145 619.04156 -200.76591 88.38722 -30.72467
Hartree 1485.90200 1177.65923 1347.05625 -142.19217 54.70184 -35.40372
E(xc) -233.50990 -233.63749 -233.55559 -0.04376 0.20276 0.08565
Local -2898.60287 -2176.02343 -2585.74937 337.03000 -136.91072 68.83140
n-local -115.92096 -119.72882 -117.74534 -1.54543 0.75068 0.21024
augment 21.85333 22.78969 22.10843 0.45085 -0.47868 -0.18423
Kinetic 929.73815 943.55584 932.90896 7.01038 -6.44725 -2.79526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8855015 -4.0559980 -3.6875777 -0.0560422 0.2058527 0.0194228
in kB -6.2252623 -6.4984281 -5.9081535 -0.0897895 0.3298125 0.0311188
external PRESSURE = -6.2106146 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 0.173E+02 0.570E+01 -.119E+02 -.153E+02 -.447E+01 0.228E+00 -.198E+01 -.126E+01 0.485E-03 0.493E-02 -.349E-02
-.120E+03 -.197E+03 -.371E+02 0.139E+03 0.209E+03 0.624E+02 -.187E+02 -.114E+02 -.253E+02 0.658E-02 -.447E-02 -.182E-01
-.156E+02 0.164E+03 -.188E+03 0.113E+02 -.196E+03 0.194E+03 0.424E+01 0.322E+02 -.665E+01 0.163E-01 0.358E-01 -.973E-02
0.301E+02 0.159E+03 0.179E+03 -.516E+02 -.169E+03 -.201E+03 0.214E+02 0.945E+01 0.218E+02 0.128E-01 -.124E-01 -.161E-03
0.190E+03 0.102E+03 0.131E+03 -.196E+03 -.121E+03 -.160E+03 0.673E+01 0.192E+02 0.289E+02 0.239E-01 0.212E-01 0.110E-01
0.359E+01 -.154E+03 0.160E+03 -.473E+01 0.158E+03 -.165E+03 0.114E+01 -.392E+01 0.568E+01 -.969E-02 -.278E-02 -.332E-02
-.786E+02 -.880E+02 -.186E+03 0.812E+02 0.924E+02 0.191E+03 -.261E+01 -.441E+01 -.489E+01 0.509E-03 0.127E-01 0.374E-02
-.186E+03 0.111E+03 0.397E+02 0.192E+03 -.114E+03 -.393E+02 -.693E+01 0.278E+01 -.374E+00 0.302E-02 -.110E-01 0.264E-02
0.190E+03 -.492E+02 -.852E+02 -.195E+03 0.514E+02 0.890E+02 0.529E+01 -.214E+01 -.385E+01 0.177E-02 0.401E-02 0.312E-02
-.209E+02 -.743E+02 0.992E+01 0.227E+02 0.796E+02 -.918E+01 -.183E+01 -.534E+01 -.735E+00 -.151E-02 -.185E-03 -.117E-02
0.615E+02 -.294E+02 0.390E+02 -.670E+02 0.296E+02 -.402E+02 0.546E+01 -.144E+00 0.125E+01 -.937E-04 -.179E-03 0.413E-03
-.325E+02 -.159E+00 0.703E+02 0.352E+02 -.208E+01 -.746E+02 -.272E+01 0.224E+01 0.433E+01 -.285E-02 -.182E-03 -.799E-03
0.292E+02 -.610E+02 -.402E+02 -.327E+02 0.653E+02 0.410E+02 0.352E+01 -.431E+01 -.804E+00 0.129E-02 0.350E-03 -.631E-04
-.699E+02 -.350E+02 -.135E+02 0.749E+02 0.371E+02 0.119E+02 -.497E+01 -.214E+01 0.158E+01 -.113E-02 0.135E-02 0.171E-02
-.162E+02 0.230E+02 -.720E+02 0.168E+02 -.258E+02 0.769E+02 -.623E+00 0.281E+01 -.491E+01 -.627E-03 0.259E-02 0.134E-02
-.647E+02 -.241E+02 0.350E+02 0.682E+02 0.279E+02 -.372E+02 -.350E+01 -.379E+01 0.223E+01 0.815E-03 -.310E-02 -.280E-03
-.265E+02 0.663E+02 0.386E+02 0.269E+02 -.712E+02 -.416E+02 -.369E+00 0.490E+01 0.296E+01 0.983E-04 -.105E-02 0.285E-02
-.459E+02 0.350E+02 -.514E+02 0.474E+02 -.360E+02 0.568E+02 -.146E+01 0.102E+01 -.539E+01 0.718E-03 -.104E-02 -.149E-02
0.163E+02 -.572E+02 -.487E+02 -.145E+02 0.614E+02 0.519E+02 -.178E+01 -.420E+01 -.319E+01 0.559E-03 -.102E-02 0.126E-02
0.469E+02 0.420E+02 -.483E+02 -.490E+02 -.460E+02 0.517E+02 0.204E+01 0.403E+01 -.338E+01 -.508E-03 -.224E-03 -.455E-03
0.653E+02 -.278E+02 0.279E+02 -.695E+02 0.298E+02 -.311E+02 0.418E+01 -.196E+01 0.326E+01 0.914E-03 0.195E-02 -.109E-03
0.235E+02 0.450E+02 0.232E+02 -.236E+02 -.450E+02 -.232E+02 0.644E-01 -.208E-01 0.195E-01 0.550E-03 0.847E-03 -.204E-02
-----------------------------------------------------------------------------------------------
-.888E+01 -.329E+02 -.112E+02 0.178E-13 -.497E-13 -.604E-13 0.883E+01 0.328E+02 0.112E+02 0.539E-01 0.481E-01 -.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.12059 6.41390 4.84734 0.029642 0.003686 -0.039421
5.69265 7.91449 4.49244 -0.015374 -0.003192 -0.012169
5.56961 6.11516 6.39029 -0.023052 -0.042317 -0.018745
5.76291 5.24606 3.85185 -0.004752 0.012591 0.016049
3.51619 6.26217 4.58028 0.017391 -0.001470 -0.022507
5.43721 8.64299 3.28571 -0.001908 -0.017515 0.011741
6.07096 7.03977 7.35556 -0.005289 0.003000 -0.007977
7.12862 4.80427 3.95058 -0.017573 0.009923 -0.000282
2.49837 6.80526 5.42177 0.032047 0.027132 0.007255
5.79406 9.67356 3.43173 -0.034075 -0.047434 -0.003016
4.36049 8.66426 3.04730 0.027849 0.009497 0.028103
5.97628 8.19405 2.43469 0.005804 0.002028 0.016036
5.37338 7.87755 7.50748 -0.012534 0.028022 0.031341
7.04346 7.45037 7.04386 0.024090 0.000947 -0.003401
6.19144 6.49556 8.30255 0.005621 0.009157 0.007138
7.80657 5.55424 3.51466 -0.022172 0.010157 -0.003215
7.20092 3.86829 3.38146 0.009637 -0.010316 -0.027500
7.40920 4.61358 4.99729 -0.010539 0.010798 0.009157
2.86897 7.63422 6.04790 -0.009663 0.021416 0.002075
2.09999 6.01952 6.08208 -0.004754 -0.014057 -0.004681
1.68616 7.18790 4.78577 0.007939 -0.022284 -0.003641
4.77568 3.82046 3.36327 0.001666 0.010231 0.017659
-----------------------------------------------------------------------------------
total drift: -0.002140 0.003521 0.017160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0584024235 eV
energy without entropy= -116.0020364970 energy(sigma->0) = -116.03961378
d Force = 0.4328949E-03[ 0.376E-03, 0.490E-03] d Energy = 0.4442854E-03-0.114E-04
d Force = 0.1003799E+00[ 0.103E+00, 0.974E-01] d Ewald = 0.1003800E+00-0.124E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000444 1 .order -0.000433 -0.000490 -0.000376
(g-gl).g = 0.139E-02 g.g = 0.154E-02 gl.gl = 0.221E-02
g(Force) = 0.154E-02 g(Stress)= 0.000E+00 ortho = 0.267E-04
gamma = 0.62864
trial = 0.31506
opt step = 1.26024 (harmonic = 1.36207) maximal distance =0.02376275
next E = -116.059016 (d E = -0.00106)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4386658E-03 (-0.9228550E-01)
number of electron 57.0000077 magnetization
augmentation part 3.0699762 magnetization
free energy = -0.116057971481E+03 energy without entropy= -0.116001603795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1174214E-02 (-0.1576073E-02)
number of electron 57.0000078 magnetization
augmentation part 3.0717087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
1.1237
free energy = -0.116059145695E+03 energy without entropy= -0.116002777870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.8237272E-04 (-0.4975085E-04)
number of electron 57.0000078 magnetization
augmentation part 3.0714207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
0.9656 2.3326
free energy = -0.116059063322E+03 energy without entropy= -0.116002695788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7021024E-05 (-0.2515618E-04)
number of electron 57.0000078 magnetization
augmentation part 3.0707660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
2.4045 0.9638 0.9638
free energy = -0.116059056301E+03 energy without entropy= -0.116002688864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 168( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8992934E-06 (-0.4702068E-05)
number of electron 57.0000078 magnetization
augmentation part 3.0707660 magnetization
free energy = -0.116059057200E+03 energy without entropy= -0.116002689676E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6115 2 -79.7840 3 -79.7699 4 -80.2306 5 -79.7147
6 -58.8686 7 -58.9000 8 -58.9357 9 -58.9429 10 -41.1079
11 -41.1208 12 -41.1389 13 -41.1597 14 -41.1041 15 -41.1568
16 -41.2527 17 -41.1587 18 -41.1800 19 -41.2785 20 -41.1248
21 -41.1731 22 -39.1661
E-fermi : -2.9193 XC(G=0): -2.5357 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2032 2.00000
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3 -24.2614 2.00000
4 -24.1994 2.00000
5 -16.6913 2.00000
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23 -6.8642 2.00000
24 -6.5964 2.00000
25 -6.4025 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2032 2.00000
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4 -24.1994 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2614 2.00000
4 -24.1994 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2610 2.00000
4 -24.1990 2.00000
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25 -6.4034 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.009 -0.005 0.000
27.365 38.195 -0.007 -0.004 0.000 -0.012 -0.008 0.001
-0.005 -0.007 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.109 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.108
-0.009 -0.012 8.108 0.001 0.001 15.136 0.002 0.001
-0.005 -0.008 0.001 8.109 0.001 0.002 15.139 0.003
0.000 0.001 0.001 0.001 8.108 0.001 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.808 -6.803 -0.028 0.090 -0.051 0.005 -0.039 0.017
-6.803 3.798 0.056 -0.039 0.028 -0.012 0.019 -0.009
-0.028 0.056 5.830 0.051 0.235 -1.913 -0.030 -0.103
0.090 -0.039 0.051 5.799 0.323 -0.030 -1.899 -0.138
-0.051 0.028 0.235 0.323 5.916 -0.103 -0.138 -1.923
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-0.039 0.019 -0.030 -1.899 -0.138 0.013 0.647 0.055
0.017 -0.009 -0.103 -0.138 -1.923 0.041 0.055 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 795.35867 368.84158 617.99315 -198.80933 87.74014 -32.51696
Hartree 1486.79990 1176.96332 1346.47813 -141.05340 54.11447 -36.40267
E(xc) -233.49638 -233.62164 -233.53978 -0.04146 0.20097 0.08350
Local -2900.53271 -2175.00552 -2584.19693 334.05445 -135.66814 71.51624
n-local -115.88175 -119.66847 -117.77589 -1.51647 0.75250 0.16761
augment 21.84479 22.77200 22.10112 0.43981 -0.47589 -0.17636
Kinetic 929.67383 943.40559 932.88272 6.83316 -6.46393 -2.69096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9861209 -4.0656073 -3.8099487 -0.0932482 0.2001166 -0.0195944
in kB -6.3864725 -6.5138239 -6.1042134 -0.1494001 0.3206224 -0.0313938
external PRESSURE = -6.3348366 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.168E+02 0.531E+01 -.124E+02 -.149E+02 -.413E+01 0.199E+00 -.195E+01 -.112E+01 0.110E-02 0.142E-02 -.521E-02
-.119E+03 -.198E+03 -.381E+02 0.138E+03 0.209E+03 0.635E+02 -.187E+02 -.115E+02 -.254E+02 0.131E-02 0.813E-02 -.455E-02
-.148E+02 0.165E+03 -.187E+03 0.104E+02 -.197E+03 0.194E+03 0.434E+01 0.323E+02 -.662E+01 -.283E-02 -.128E-01 0.467E-02
0.302E+02 0.159E+03 0.179E+03 -.517E+02 -.169E+03 -.201E+03 0.215E+02 0.950E+01 0.218E+02 -.495E-02 0.138E-01 -.136E-01
0.190E+03 0.102E+03 0.131E+03 -.196E+03 -.121E+03 -.160E+03 0.683E+01 0.194E+02 0.289E+02 -.118E-01 -.640E-02 -.153E-01
0.309E+01 -.154E+03 0.160E+03 -.423E+01 0.158E+03 -.165E+03 0.110E+01 -.393E+01 0.570E+01 0.618E-02 -.402E-04 -.114E-02
-.787E+02 -.880E+02 -.186E+03 0.813E+02 0.924E+02 0.191E+03 -.260E+01 -.438E+01 -.488E+01 0.744E-03 -.614E-02 -.226E-03
-.186E+03 0.111E+03 0.399E+02 0.193E+03 -.113E+03 -.395E+02 -.693E+01 0.278E+01 -.374E+00 -.138E-02 0.952E-02 -.687E-02
0.189E+03 -.494E+02 -.853E+02 -.195E+03 0.516E+02 0.892E+02 0.526E+01 -.213E+01 -.387E+01 -.100E-02 -.131E-02 -.527E-02
-.209E+02 -.745E+02 0.983E+01 0.227E+02 0.799E+02 -.908E+01 -.183E+01 -.536E+01 -.750E+00 0.405E-03 -.171E-02 -.766E-03
0.615E+02 -.294E+02 0.392E+02 -.669E+02 0.295E+02 -.405E+02 0.546E+01 -.141E+00 0.127E+01 0.894E-03 -.160E-03 -.232E-03
-.328E+02 -.218E+00 0.702E+02 0.356E+02 -.203E+01 -.746E+02 -.274E+01 0.224E+01 0.433E+01 0.142E-03 0.352E-03 0.813E-03
0.291E+02 -.609E+02 -.403E+02 -.326E+02 0.652E+02 0.411E+02 0.351E+01 -.430E+01 -.823E+00 -.915E-03 0.659E-03 0.261E-03
-.698E+02 -.349E+02 -.134E+02 0.747E+02 0.370E+02 0.118E+02 -.494E+01 -.213E+01 0.158E+01 0.132E-02 -.183E-03 -.596E-03
-.165E+02 0.231E+02 -.720E+02 0.171E+02 -.259E+02 0.769E+02 -.647E+00 0.283E+01 -.492E+01 0.106E-03 -.934E-03 0.952E-03
-.647E+02 -.243E+02 0.347E+02 0.682E+02 0.281E+02 -.369E+02 -.349E+01 -.381E+01 0.220E+01 -.116E-03 0.151E-02 -.125E-02
-.267E+02 0.660E+02 0.390E+02 0.271E+02 -.709E+02 -.420E+02 -.383E+00 0.488E+01 0.299E+01 -.218E-03 -.297E-03 -.209E-02
-.459E+02 0.352E+02 -.513E+02 0.473E+02 -.363E+02 0.567E+02 -.146E+01 0.105E+01 -.538E+01 0.506E-03 0.125E-02 0.567E-03
0.163E+02 -.575E+02 -.483E+02 -.145E+02 0.617E+02 0.514E+02 -.177E+01 -.423E+01 -.315E+01 -.306E-03 0.270E-03 -.103E-03
0.468E+02 0.418E+02 -.487E+02 -.488E+02 -.458E+02 0.521E+02 0.204E+01 0.402E+01 -.342E+01 -.595E-03 0.829E-04 -.565E-03
0.654E+02 -.274E+02 0.278E+02 -.696E+02 0.293E+02 -.311E+02 0.419E+01 -.192E+01 0.325E+01 -.781E-04 0.821E-04 -.736E-03
0.234E+02 0.452E+02 0.227E+02 -.235E+02 -.452E+02 -.227E+02 0.644E-01 -.209E-01 0.196E-01 -.173E-03 0.745E-03 -.205E-02
-----------------------------------------------------------------------------------------------
-.900E+01 -.332E+02 -.112E+02 -.284E-13 -.185E-12 0.355E-14 0.902E+01 0.332E+02 0.113E+02 -.116E-01 0.787E-02 -.534E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11760 6.41483 4.84548 0.038565 -0.031770 0.052461
5.69133 7.91552 4.49465 -0.019167 -0.019914 -0.000298
5.56671 6.11101 6.39082 -0.049948 -0.006565 -0.092593
5.76152 5.24893 3.85008 -0.018416 0.003115 -0.002550
3.51260 6.25956 4.57786 0.049030 0.015417 -0.002744
5.44101 8.64280 3.28648 -0.029934 -0.038649 0.015586
6.07069 7.03619 7.35440 0.028053 0.045798 -0.035431
7.12733 4.80941 3.94810 0.015974 0.007377 0.001375
2.49709 6.80493 5.42156 0.014998 0.057778 -0.029319
5.79548 9.67200 3.43428 -0.014794 0.008442 0.000300
4.36543 8.66328 3.04460 0.017436 0.010233 0.018782
5.98355 8.19483 2.43798 0.015479 -0.010154 0.003275
5.37354 7.87475 7.51029 0.001429 0.003207 0.023239
7.04382 7.44834 7.04055 -0.025271 -0.018603 0.003967
6.19534 6.49136 8.29945 0.005065 -0.000626 0.034862
7.80402 5.56475 3.51743 -0.032026 -0.011377 0.007263
7.20263 3.87669 3.37277 0.010739 0.010172 -0.011772
7.40721 4.61341 4.99484 -0.015982 0.012519 -0.016841
2.86686 7.64011 6.04079 -0.010494 0.004661 -0.008116
2.10212 6.02284 6.08701 -0.000821 -0.031336 0.012797
1.68098 7.18043 4.78535 0.019579 -0.020536 0.008734
4.77683 3.81170 3.38109 0.000505 0.010810 0.017022
-----------------------------------------------------------------------------------
total drift: 0.001342 -0.001269 0.017029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0590572004 eV
energy without entropy= -116.0026896758 energy(sigma->0) = -116.04026803
d Force = 0.6372628E-03[ 0.146E-03, 0.113E-02] d Energy = 0.6547769E-03-0.175E-04
d Force = 0.3368076E+00[ 0.364E+00, 0.310E+00] d Ewald = 0.3368192E+00-0.115E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2894995E-03 (-0.1677453E-01)
number of electron 57.0000071 magnetization
augmentation part 3.0702671 magnetization
free energy = -0.116059345801E+03 energy without entropy= -0.116002977794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2429980E-03 (-0.3110941E-03)
number of electron 57.0000071 magnetization
augmentation part 3.0709654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0669
1.0669
free energy = -0.116059588799E+03 energy without entropy= -0.116003220753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1785313E-04 (-0.8704779E-05)
number of electron 57.0000071 magnetization
augmentation part 3.0708324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
0.9728 2.3428
free energy = -0.116059570945E+03 energy without entropy= -0.116003203022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 169( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2795757E-05 (-0.7360264E-05)
number of electron 57.0000071 magnetization
augmentation part 3.0708324 magnetization
free energy = -0.116059573741E+03 energy without entropy= -0.116003205853E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6058 2 -79.7834 3 -79.7698 4 -80.2261 5 -79.7095
6 -58.8673 7 -58.9064 8 -58.9354 9 -58.9428 10 -41.1075
11 -41.1275 12 -41.1397 13 -41.1614 14 -41.1131 15 -41.1523
16 -41.2573 17 -41.1564 18 -41.1809 19 -41.2825 20 -41.1146
21 -41.1769 22 -39.1664
E-fermi : -2.9204 XC(G=0): -2.5399 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2013 2.00000
2 -24.4236 2.00000
3 -24.2536 2.00000
4 -24.1983 2.00000
5 -16.6899 2.00000
6 -16.1122 2.00000
7 -16.0097 2.00000
8 -15.8896 2.00000
9 -12.5903 2.00000
10 -11.3933 2.00000
11 -11.2218 2.00000
12 -11.1919 2.00000
13 -10.3162 2.00000
14 -10.2373 2.00000
15 -10.1076 2.00000
16 -10.0679 2.00000
17 -10.0106 2.00000
18 -9.7928 2.00000
19 -9.6843 2.00000
20 -9.6277 2.00000
21 -7.5831 2.00000
22 -7.1386 2.00000
23 -6.8614 2.00000
24 -6.6008 2.00000
25 -6.4041 2.00000
26 -6.2283 2.00000
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28 -5.6909 2.00000
29 -2.9161 0.96357
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33 1.0094 -0.00000
34 1.0519 -0.00000
35 1.1912 -0.00000
36 1.2525 -0.00000
37 1.8648 -0.00000
38 1.8971 -0.00000
39 2.0741 -0.00000
40 2.1494 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2017 2.00000
2 -24.4241 2.00000
3 -24.2540 2.00000
4 -24.1988 2.00000
5 -16.6895 2.00000
6 -16.1121 2.00000
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12 -11.1915 2.00000
13 -10.3186 2.00000
14 -10.2382 2.00000
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19 -9.6881 2.00000
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21 -7.5855 2.00000
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23 -6.8611 2.00000
24 -6.6013 2.00000
25 -6.4063 2.00000
26 -6.2287 2.00000
27 -6.0506 2.00000
28 -5.6941 2.00000
29 -2.9179 0.97876
30 0.0175 -0.00000
31 0.2170 -0.00000
32 0.7648 -0.00000
33 1.0728 -0.00000
34 1.3309 -0.00000
35 1.3704 -0.00000
36 1.4171 -0.00000
37 1.6131 -0.00000
38 1.6382 -0.00000
39 1.8012 -0.00000
40 2.1463 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2017 2.00000
2 -24.4241 2.00000
3 -24.2540 2.00000
4 -24.1989 2.00000
5 -16.6899 2.00000
6 -16.1127 2.00000
7 -16.0099 2.00000
8 -15.8899 2.00000
9 -12.5906 2.00000
10 -11.3940 2.00000
11 -11.2223 2.00000
12 -11.1921 2.00000
13 -10.3153 2.00000
14 -10.2371 2.00000
15 -10.1105 2.00000
16 -10.0686 2.00000
17 -10.0109 2.00000
18 -9.7936 2.00000
19 -9.6854 2.00000
20 -9.6277 2.00000
21 -7.5828 2.00000
22 -7.1401 2.00000
23 -6.8622 2.00000
24 -6.6018 2.00000
25 -6.4044 2.00000
26 -6.2270 2.00000
27 -6.0508 2.00000
28 -5.6919 2.00000
29 -2.9236 1.02699
30 -0.0870 -0.00000
31 0.3415 -0.00000
32 0.8522 -0.00000
33 0.9293 -0.00000
34 1.1993 -0.00000
35 1.2144 -0.00000
36 1.4811 -0.00000
37 1.5904 -0.00000
38 1.6920 -0.00000
39 1.9538 -0.00000
40 2.2831 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2017 2.00000
2 -24.4241 2.00000
3 -24.2541 2.00000
4 -24.1989 2.00000
5 -16.6899 2.00000
6 -16.1120 2.00000
7 -16.0107 2.00000
8 -15.8899 2.00000
9 -12.5899 2.00000
10 -11.3936 2.00000
11 -11.2234 2.00000
12 -11.1931 2.00000
13 -10.3167 2.00000
14 -10.2391 2.00000
15 -10.1047 2.00000
16 -10.0690 2.00000
17 -10.0110 2.00000
18 -9.7934 2.00000
19 -9.6848 2.00000
20 -9.6286 2.00000
21 -7.5837 2.00000
22 -7.1391 2.00000
23 -6.8627 2.00000
24 -6.6019 2.00000
25 -6.4053 2.00000
26 -6.2279 2.00000
27 -6.0513 2.00000
28 -5.6913 2.00000
29 -2.9164 0.96587
30 -0.0220 -0.00000
31 0.1451 -0.00000
32 0.8469 -0.00000
33 1.1776 -0.00000
34 1.2221 -0.00000
35 1.3278 -0.00000
36 1.4239 -0.00000
37 1.4872 -0.00000
38 1.7152 -0.00000
39 1.8339 -0.00000
40 2.2008 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2017 2.00000
2 -24.4241 2.00000
3 -24.2541 2.00000
4 -24.1988 2.00000
5 -16.6894 2.00000
6 -16.1123 2.00000
7 -16.0099 2.00000
8 -15.8912 2.00000
9 -12.5898 2.00000
10 -11.3934 2.00000
11 -11.2224 2.00000
12 -11.1912 2.00000
13 -10.3171 2.00000
14 -10.2372 2.00000
15 -10.1108 2.00000
16 -10.0678 2.00000
17 -10.0091 2.00000
18 -9.7931 2.00000
19 -9.6886 2.00000
20 -9.6273 2.00000
21 -7.5843 2.00000
22 -7.1377 2.00000
23 -6.8609 2.00000
24 -6.6013 2.00000
25 -6.4060 2.00000
26 -6.2263 2.00000
27 -6.0508 2.00000
28 -5.6940 2.00000
29 -2.9247 1.03633
30 0.1929 -0.00000
31 0.2765 -0.00000
32 0.5788 -0.00000
33 0.7777 -0.00000
34 1.1008 -0.00000
35 1.2966 -0.00000
36 1.4564 -0.00000
37 1.6256 -0.00000
38 1.8568 -0.00000
39 1.9275 -0.00000
40 2.0690 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2017 2.00000
2 -24.4240 2.00000
3 -24.2540 2.00000
4 -24.1988 2.00000
5 -16.6898 2.00000
6 -16.1122 2.00000
7 -16.0106 2.00000
8 -15.8899 2.00000
9 -12.5899 2.00000
10 -11.3940 2.00000
11 -11.2234 2.00000
12 -11.1927 2.00000
13 -10.3152 2.00000
14 -10.2383 2.00000
15 -10.1072 2.00000
16 -10.0690 2.00000
17 -10.0109 2.00000
18 -9.7939 2.00000
19 -9.6852 2.00000
20 -9.6278 2.00000
21 -7.5827 2.00000
22 -7.1399 2.00000
23 -6.8626 2.00000
24 -6.6021 2.00000
25 -6.4046 2.00000
26 -6.2252 2.00000
27 -6.0513 2.00000
28 -5.6911 2.00000
29 -2.9231 1.02296
30 0.1209 -0.00000
31 0.2421 -0.00000
32 0.5916 -0.00000
33 0.7586 -0.00000
34 1.0607 -0.00000
35 1.4140 -0.00000
36 1.5234 -0.00000
37 1.7388 -0.00000
38 1.7857 -0.00000
39 1.9335 -0.00000
40 2.1294 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2017 2.00000
2 -24.4240 2.00000
3 -24.2540 2.00000
4 -24.1988 2.00000
5 -16.6893 2.00000
6 -16.1116 2.00000
7 -16.0107 2.00000
8 -15.8911 2.00000
9 -12.5890 2.00000
10 -11.3927 2.00000
11 -11.2235 2.00000
12 -11.1923 2.00000
13 -10.3185 2.00000
14 -10.2393 2.00000
15 -10.1051 2.00000
16 -10.0682 2.00000
17 -10.0095 2.00000
18 -9.7931 2.00000
19 -9.6881 2.00000
20 -9.6282 2.00000
21 -7.5856 2.00000
22 -7.1363 2.00000
23 -6.8611 2.00000
24 -6.6019 2.00000
25 -6.4066 2.00000
26 -6.2273 2.00000
27 -6.0510 2.00000
28 -5.6934 2.00000
29 -2.9176 0.97647
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34 1.0747 -0.00000
35 1.4163 -0.00000
36 1.6045 -0.00000
37 1.7848 -0.00000
38 1.8414 -0.00000
39 1.9847 -0.00000
40 2.1915 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2014 2.00000
2 -24.4237 2.00000
3 -24.2536 2.00000
4 -24.1984 2.00000
5 -16.6890 2.00000
6 -16.1117 2.00000
7 -16.0105 2.00000
8 -15.8910 2.00000
9 -12.5887 2.00000
10 -11.3928 2.00000
11 -11.2232 2.00000
12 -11.1917 2.00000
13 -10.3167 2.00000
14 -10.2382 2.00000
15 -10.1070 2.00000
16 -10.0679 2.00000
17 -10.0089 2.00000
18 -9.7930 2.00000
19 -9.6880 2.00000
20 -9.6272 2.00000
21 -7.5840 2.00000
22 -7.1365 2.00000
23 -6.8606 2.00000
24 -6.6011 2.00000
25 -6.4053 2.00000
26 -6.2241 2.00000
27 -6.0504 2.00000
28 -5.6925 2.00000
29 -2.9238 1.02904
30 0.3985 -0.00000
31 0.4153 -0.00000
32 0.4816 -0.00000
33 0.6983 -0.00000
34 0.8943 -0.00000
35 0.9538 -0.00000
36 1.2192 -0.00000
37 1.3568 -0.00000
38 2.0699 -0.00000
39 2.2591 -0.00000
40 2.3181 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.009 -0.005 0.000
27.365 38.194 -0.006 -0.004 0.000 -0.012 -0.007 0.001
-0.005 -0.006 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.108
-0.009 -0.012 8.108 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.000 0.001 0.001 0.001 8.108 0.001 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.824 -6.813 -0.036 0.098 -0.042 0.009 -0.042 0.014
-6.813 3.804 0.061 -0.044 0.023 -0.014 0.021 -0.007
-0.036 0.061 5.836 0.050 0.234 -1.916 -0.030 -0.103
0.098 -0.044 0.050 5.816 0.325 -0.030 -1.906 -0.139
-0.042 0.023 0.234 0.325 5.913 -0.103 -0.139 -1.922
0.009 -0.014 -1.916 -0.030 -0.103 0.653 0.013 0.041
-0.042 0.021 -0.030 -1.906 -0.139 0.013 0.649 0.055
0.014 -0.007 -0.103 -0.139 -1.922 0.041 0.055 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 796.07504 368.77360 617.91686 -198.32459 87.29416 -33.07360
Hartree 1487.51460 1177.05492 1346.25268 -140.72482 53.85890 -36.82801
E(xc) -233.49574 -233.62041 -233.54092 -0.04058 0.19992 0.08158
Local -2901.95443 -2175.06344 -2583.90772 333.27223 -134.98008 72.48570
n-local -115.86936 -119.63797 -117.71861 -1.50987 0.75411 0.17002
augment 21.84102 22.76570 22.09567 0.43669 -0.47515 -0.17466
Kinetic 929.67506 943.37363 932.86082 6.77719 -6.48647 -2.65659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9662786 -4.1064267 -3.7936764 -0.1137487 0.1653752 0.0044394
in kB -6.3546816 -6.5792238 -6.0781423 -0.1822456 0.2649604 0.0071127
external PRESSURE = -6.3373492 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.166E+02 0.533E+01 -.126E+02 -.147E+02 -.415E+01 0.160E+00 -.191E+01 -.115E+01 0.433E-02 -.699E-03 -.137E-02
-.119E+03 -.198E+03 -.384E+02 0.138E+03 0.209E+03 0.639E+02 -.186E+02 -.115E+02 -.255E+02 0.202E-02 0.114E-02 -.222E-02
-.146E+02 0.165E+03 -.188E+03 0.102E+02 -.197E+03 0.195E+03 0.438E+01 0.323E+02 -.670E+01 -.808E-02 -.129E-01 -.180E-01
0.301E+02 0.159E+03 0.180E+03 -.516E+02 -.169E+03 -.201E+03 0.215E+02 0.952E+01 0.219E+02 -.279E-02 0.119E-01 -.413E-02
0.190E+03 0.102E+03 0.131E+03 -.197E+03 -.122E+03 -.160E+03 0.685E+01 0.195E+02 0.289E+02 0.427E-02 -.429E-02 -.994E-02
0.288E+01 -.154E+03 0.160E+03 -.400E+01 0.158E+03 -.166E+03 0.111E+01 -.392E+01 0.570E+01 0.355E-02 -.333E-02 0.257E-02
-.787E+02 -.878E+02 -.185E+03 0.813E+02 0.922E+02 0.190E+03 -.262E+01 -.439E+01 -.486E+01 0.271E-02 -.233E-02 -.199E-02
-.186E+03 0.111E+03 0.400E+02 0.193E+03 -.113E+03 -.397E+02 -.693E+01 0.277E+01 -.376E+00 -.340E-02 0.927E-02 -.353E-02
0.189E+03 -.496E+02 -.854E+02 -.194E+03 0.517E+02 0.892E+02 0.524E+01 -.216E+01 -.386E+01 -.839E-04 0.128E-02 -.389E-02
-.209E+02 -.745E+02 0.981E+01 0.227E+02 0.799E+02 -.905E+01 -.182E+01 -.536E+01 -.753E+00 0.325E-03 -.149E-02 -.180E-03
0.615E+02 -.294E+02 0.393E+02 -.670E+02 0.295E+02 -.406E+02 0.547E+01 -.145E+00 0.128E+01 0.984E-03 -.383E-03 0.190E-03
-.330E+02 -.272E+00 0.702E+02 0.357E+02 -.197E+01 -.745E+02 -.275E+01 0.223E+01 0.433E+01 0.122E-03 -.147E-03 0.662E-03
0.291E+02 -.608E+02 -.404E+02 -.326E+02 0.651E+02 0.412E+02 0.351E+01 -.429E+01 -.836E+00 -.824E-03 0.138E-02 0.204E-03
-.698E+02 -.349E+02 -.134E+02 0.747E+02 0.370E+02 0.118E+02 -.495E+01 -.214E+01 0.158E+01 0.186E-02 0.319E-03 -.643E-03
-.166E+02 0.231E+02 -.719E+02 0.172E+02 -.259E+02 0.768E+02 -.653E+00 0.282E+01 -.490E+01 0.662E-03 -.102E-02 0.169E-02
-.647E+02 -.244E+02 0.346E+02 0.682E+02 0.282E+02 -.368E+02 -.348E+01 -.383E+01 0.219E+01 -.619E-03 0.915E-03 -.521E-03
-.268E+02 0.659E+02 0.392E+02 0.272E+02 -.708E+02 -.422E+02 -.388E+00 0.486E+01 0.300E+01 -.148E-03 0.588E-03 -.111E-02
-.459E+02 0.353E+02 -.513E+02 0.473E+02 -.364E+02 0.567E+02 -.145E+01 0.106E+01 -.538E+01 -.144E-03 0.156E-02 0.270E-03
0.163E+02 -.576E+02 -.481E+02 -.146E+02 0.619E+02 0.513E+02 -.177E+01 -.424E+01 -.314E+01 0.292E-03 0.840E-03 0.404E-03
0.467E+02 0.417E+02 -.488E+02 -.487E+02 -.457E+02 0.522E+02 0.202E+01 0.400E+01 -.342E+01 -.719E-03 -.398E-03 0.211E-03
0.655E+02 -.272E+02 0.278E+02 -.697E+02 0.291E+02 -.311E+02 0.421E+01 -.190E+01 0.326E+01 -.629E-03 0.565E-03 -.871E-03
0.233E+02 0.453E+02 0.225E+02 -.234E+02 -.453E+02 -.225E+02 0.644E-01 -.209E-01 0.195E-01 0.276E-03 0.124E-02 -.116E-02
-----------------------------------------------------------------------------------------------
-.906E+01 -.332E+02 -.112E+02 -.284E-13 0.128E-12 -.320E-13 0.907E+01 0.332E+02 0.112E+02 0.396E-02 0.408E-02 -.434E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11696 6.41473 4.84550 0.013738 -0.027254 0.025523
5.69052 7.91565 4.49555 -0.014153 -0.026551 0.004893
5.56480 6.10922 6.38966 -0.014473 0.035632 -0.022453
5.76069 5.25013 3.84932 -0.004191 -0.014454 -0.012241
3.51187 6.25873 4.57684 0.042729 0.034093 0.015009
5.44211 8.64215 3.28702 -0.007354 -0.024524 0.013020
6.07100 7.03541 7.35341 -0.001702 0.002175 -0.015879
7.12704 4.81161 3.94711 0.004105 -0.003438 -0.006135
2.49680 6.80565 5.42105 0.011693 0.005481 -0.015187
5.79584 9.67149 3.43532 -0.013456 0.010902 -0.000462
4.36769 8.66303 3.04379 -0.007957 0.006308 0.009454
5.98672 8.19500 2.43936 0.011379 -0.013192 0.003697
5.37362 7.87366 7.51177 0.005491 -0.004973 0.013496
7.04360 7.44724 7.03927 -0.017756 -0.015016 -0.008367
6.19700 6.48965 8.29871 0.000076 0.009782 0.009671
7.80252 5.56884 3.51866 -0.023945 -0.006569 0.003814
7.20348 3.88024 3.36908 0.010760 0.017627 -0.004997
7.40617 4.61353 4.99360 -0.013695 0.010016 -0.015893
2.86585 7.64257 6.03779 -0.005804 0.010446 -0.006439
2.10297 6.02372 6.08919 0.013985 -0.007246 -0.004553
1.67918 7.17709 4.78531 0.010558 -0.010464 -0.002033
4.77730 3.80831 3.38856 -0.000027 0.011218 0.016063
-----------------------------------------------------------------------------------
total drift: 0.015472 0.004440 0.029433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0595737412 eV
energy without entropy= -116.0032058534 energy(sigma->0) = -116.04078445
d Force = 0.4656421E-03[ 0.270E-03, 0.662E-03] d Energy = 0.5165409E-03-0.509E-04
d Force =-0.5720995E+00[-0.568E+00,-0.576E+00] d Ewald =-0.5720995E+00 0.190E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000517 1 .order -0.000466 -0.000662 -0.000270
(g-gl).g = 0.192E-02 g.g = 0.196E-02 gl.gl = 0.154E-02
g(Force) = 0.196E-02 g(Stress)= 0.000E+00 ortho = 0.154E-03
gamma = 1.24946
trial = 0.30664
opt step = 0.41001 (harmonic = 0.51773) maximal distance =0.00999629
next E = -116.059621 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7658737E-04 (-0.1938954E-02)
number of electron 57.0000069 magnetization
augmentation part 3.0702901 magnetization
free energy = -0.116059647533E+03 energy without entropy= -0.116003279444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2994267E-04 (-0.3853887E-04)
number of electron 57.0000069 magnetization
augmentation part 3.0706419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0727
1.0727
free energy = -0.116059677476E+03 energy without entropy= -0.116003309353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 170( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1051698E-05 (-0.9470036E-06)
number of electron 57.0000069 magnetization
augmentation part 3.0706419 magnetization
free energy = -0.116059676424E+03 energy without entropy= -0.116003308344E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6052 2 -79.7860 3 -79.7743 4 -80.2281 5 -79.7105
6 -58.8676 7 -58.9040 8 -58.9345 9 -58.9412 10 -41.1071
11 -41.1286 12 -41.1401 13 -41.1603 14 -41.1159 15 -41.1497
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.365 38.194 -0.006 -0.004 0.000 -0.012 -0.007 0.001
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0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.108
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0.001 0.001 0.001 0.001 8.108 0.001 0.003 15.135
total augmentation occupancy for first ion, spin component: 1
12.833 -6.818 -0.039 0.101 -0.039 0.010 -0.043 0.012
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-0.039 0.063 5.838 0.049 0.234 -1.917 -0.030 -0.103
0.101 -0.046 0.049 5.823 0.325 -0.030 -1.908 -0.139
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0.012 -0.006 -0.103 -0.139 -1.922 0.041 0.055 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 796.31541 368.74995 617.89109 -198.16088 87.14289 -33.26184
Hartree 1487.79662 1177.11490 1346.20634 -140.61664 53.76561 -36.97608
E(xc) -233.49335 -233.61790 -233.53927 -0.04028 0.19961 0.08085
Local -2902.45667 -2175.09770 -2583.82802 333.01179 -134.73966 72.81653
n-local -115.87110 -119.63503 -117.70575 -1.50739 0.75435 0.17138
augment 21.84425 22.76844 22.09826 0.43574 -0.47477 -0.17420
Kinetic 929.69262 943.38479 932.87088 6.75836 -6.49180 -2.64458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9246816 -4.0850311 -3.7589280 -0.1192963 0.1562187 0.0120541
in kB -6.2880359 -6.5449442 -6.0224693 -0.1911338 0.2502901 0.0193127
external PRESSURE = -6.2851498 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.165E+02 0.534E+01 -.126E+02 -.146E+02 -.416E+01 0.147E+00 -.189E+01 -.117E+01 0.258E-02 0.364E-02 0.753E-04
-.119E+03 -.198E+03 -.385E+02 0.138E+03 0.209E+03 0.641E+02 -.186E+02 -.115E+02 -.255E+02 0.864E-02 0.225E-03 -.470E-02
-.145E+02 0.165E+03 -.188E+03 0.101E+02 -.197E+03 0.195E+03 0.438E+01 0.323E+02 -.675E+01 0.202E-01 0.197E-01 0.176E-01
0.301E+02 0.159E+03 0.180E+03 -.516E+02 -.169E+03 -.202E+03 0.215E+02 0.953E+01 0.219E+02 0.121E-01 -.702E-02 -.726E-03
0.190E+03 0.102E+03 0.131E+03 -.197E+03 -.122E+03 -.160E+03 0.685E+01 0.195E+02 0.289E+02 0.411E-02 0.104E-01 0.646E-02
0.281E+01 -.154E+03 0.160E+03 -.392E+01 0.158E+03 -.166E+03 0.111E+01 -.391E+01 0.570E+01 -.171E-02 0.100E-02 -.334E-02
-.787E+02 -.877E+02 -.185E+03 0.813E+02 0.921E+02 0.190E+03 -.262E+01 -.440E+01 -.485E+01 0.120E-02 0.496E-02 0.491E-02
-.186E+03 0.111E+03 0.401E+02 0.193E+03 -.113E+03 -.397E+02 -.694E+01 0.278E+01 -.380E+00 0.421E-02 -.568E-02 0.123E-02
0.189E+03 -.496E+02 -.854E+02 -.194E+03 0.518E+02 0.892E+02 0.524E+01 -.217E+01 -.386E+01 -.586E-03 0.124E-02 0.364E-02
-.209E+02 -.745E+02 0.980E+01 0.227E+02 0.799E+02 -.904E+01 -.182E+01 -.537E+01 -.754E+00 -.258E-03 0.111E-03 -.812E-03
0.615E+02 -.294E+02 0.393E+02 -.670E+02 0.295E+02 -.406E+02 0.548E+01 -.146E+00 0.128E+01 -.323E-03 0.396E-03 -.408E-03
-.330E+02 -.290E+00 0.702E+02 0.358E+02 -.195E+01 -.745E+02 -.275E+01 0.223E+01 0.433E+01 -.752E-03 0.184E-03 -.103E-02
0.291E+02 -.608E+02 -.404E+02 -.326E+02 0.650E+02 0.413E+02 0.350E+01 -.429E+01 -.841E+00 0.131E-02 -.175E-03 0.482E-03
-.698E+02 -.349E+02 -.134E+02 0.748E+02 0.370E+02 0.118E+02 -.495E+01 -.214E+01 0.158E+01 -.410E-03 0.627E-03 0.139E-02
-.166E+02 0.231E+02 -.718E+02 0.172E+02 -.259E+02 0.767E+02 -.654E+00 0.282E+01 -.490E+01 -.119E-03 0.187E-02 0.776E-04
-.647E+02 -.245E+02 0.346E+02 0.682E+02 0.283E+02 -.368E+02 -.348E+01 -.383E+01 0.219E+01 0.103E-02 -.113E-02 -.309E-03
-.268E+02 0.659E+02 0.392E+02 0.272E+02 -.707E+02 -.422E+02 -.390E+00 0.486E+01 0.300E+01 0.434E-03 -.671E-03 0.104E-02
-.459E+02 0.354E+02 -.513E+02 0.473E+02 -.364E+02 0.566E+02 -.145E+01 0.106E+01 -.538E+01 0.821E-03 -.337E-03 -.205E-03
0.163E+02 -.577E+02 -.481E+02 -.146E+02 0.619E+02 0.512E+02 -.177E+01 -.424E+01 -.314E+01 0.223E-03 -.282E-03 0.123E-02
0.467E+02 0.416E+02 -.488E+02 -.487E+02 -.456E+02 0.522E+02 0.202E+01 0.400E+01 -.342E+01 -.480E-03 0.438E-03 -.871E-04
0.656E+02 -.272E+02 0.278E+02 -.698E+02 0.290E+02 -.311E+02 0.422E+01 -.190E+01 0.326E+01 -.310E-03 0.108E-02 0.442E-04
0.233E+02 0.454E+02 0.224E+02 -.234E+02 -.453E+02 -.224E+02 0.644E-01 -.209E-01 0.195E-01 0.362E-03 -.925E-04 -.153E-02
-----------------------------------------------------------------------------------------------
-.911E+01 -.332E+02 -.112E+02 -.249E-13 0.142E-13 -.568E-13 0.906E+01 0.332E+02 0.112E+02 0.523E-01 0.305E-01 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11675 6.41470 4.84551 0.007453 -0.026728 0.017909
5.69024 7.91569 4.49585 -0.015396 -0.028163 0.009362
5.56416 6.10862 6.38927 -0.013017 0.040519 -0.010344
5.76041 5.25054 3.84906 -0.002388 -0.013668 -0.014810
3.51162 6.25845 4.57649 0.039808 0.035268 0.016221
5.44248 8.64193 3.28720 0.002538 -0.020617 0.014691
6.07110 7.03515 7.35307 -0.007981 -0.012683 -0.009386
7.12694 4.81235 3.94678 -0.000777 -0.003134 -0.009818
2.49670 6.80589 5.42088 0.010064 -0.010312 -0.011767
5.79596 9.67132 3.43567 -0.011972 0.011176 0.000490
4.36845 8.66295 3.04351 -0.014694 0.005076 0.007601
5.98779 8.19506 2.43983 0.010903 -0.013841 0.005462
5.37365 7.87329 7.51227 0.006572 -0.006684 0.010857
7.04352 7.44687 7.03884 -0.013396 -0.013813 -0.012750
6.19755 6.48907 8.29846 -0.000264 0.011886 0.002967
7.80201 5.57022 3.51907 -0.021327 -0.004400 0.003464
7.20377 3.88144 3.36783 0.011296 0.021259 -0.001999
7.40581 4.61357 4.99318 -0.012450 0.010199 -0.015069
2.86551 7.64339 6.03678 -0.003188 0.013321 -0.005189
2.10325 6.02402 6.08993 0.019524 0.000569 -0.009293
1.67857 7.17597 4.78530 0.008338 -0.006677 -0.005313
4.77746 3.80716 3.39108 0.000356 0.011446 0.016713
-----------------------------------------------------------------------------------
total drift: 0.001567 -0.001444 0.015670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0596764238 eV
energy without entropy= -116.0033083443 energy(sigma->0) = -116.04088706
d Force = 0.8805045E-04[ 0.852E-04, 0.909E-04] d Energy = 0.1026826E-03-0.146E-04
d Force =-0.1909502E+00[-0.190E+00,-0.191E+00] d Ewald =-0.1909502E+00 0.364E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2939833E-05 (-0.7538194E-02)
number of electron 57.0000064 magnetization
augmentation part 3.0698810 magnetization
free energy = -0.116059674536E+03 energy without entropy= -0.116003306145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1000799E-03 (-0.1330709E-03)
number of electron 57.0000064 magnetization
augmentation part 3.0703354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
1.1071
free energy = -0.116059774616E+03 energy without entropy= -0.116003406183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 171( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7676064E-05 (-0.3845462E-05)
number of electron 57.0000064 magnetization
augmentation part 3.0703354 magnetization
free energy = -0.116059766940E+03 energy without entropy= -0.116003398585E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6022 2 -79.7866 3 -79.7765 4 -80.2267 5 -79.7080
6 -58.8661 7 -58.9068 8 -58.9344 9 -58.9405 10 -41.1058
11 -41.1319 12 -41.1400 13 -41.1608 14 -41.1221 15 -41.1461
16 -41.2637 17 -41.1512 18 -41.1792 19 -41.2855 20 -41.1019
21 -41.1812 22 -39.1664
E-fermi : -2.9219 XC(G=0): -2.5436 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2021 2.00000
2 -24.4229 2.00000
3 -24.2480 2.00000
4 -24.1997 2.00000
5 -16.6887 2.00000
6 -16.1130 2.00000
7 -16.0131 2.00000
8 -15.8877 2.00000
9 -12.5888 2.00000
10 -11.3918 2.00000
11 -11.2223 2.00000
12 -11.1907 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.365 38.194 -0.006 -0.004 0.000 -0.012 -0.007 0.001
-0.005 -0.006 4.346 0.001 0.000 8.108 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.108
-0.009 -0.012 8.108 0.001 0.001 15.137 0.002 0.001
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0.001 0.001 0.001 0.001 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.845 -6.825 -0.044 0.106 -0.033 0.012 -0.045 0.010
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-0.044 0.065 5.842 0.048 0.233 -1.918 -0.029 -0.103
0.106 -0.049 0.048 5.835 0.327 -0.029 -1.913 -0.140
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0.010 -0.004 -0.103 -0.140 -1.922 0.041 0.055 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 796.79447 368.70154 617.83947 -197.83299 86.83893 -33.63922
Hartree 1488.29196 1177.18225 1346.06483 -140.39641 53.59049 -37.26453
E(xc) -233.49202 -233.61625 -233.53921 -0.03966 0.19893 0.07947
Local -2903.42142 -2175.13829 -2583.64212 332.48512 -134.26968 73.47260
n-local -115.86411 -119.61507 -117.66990 -1.50347 0.75568 0.17242
augment 21.84310 22.76573 22.09593 0.43370 -0.47422 -0.17312
Kinetic 929.69642 943.36795 932.85820 6.72069 -6.50627 -2.62124
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9040678 -4.1045893 -3.7452782 -0.1330160 0.1338646 0.0263852
in kB -6.2550089 -6.5762799 -6.0005999 -0.2131152 0.2144748 0.0422738
external PRESSURE = -6.2772962 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.164E+02 0.536E+01 -.127E+02 -.145E+02 -.417E+01 0.121E+00 -.187E+01 -.119E+01 0.350E-02 0.515E-02 0.323E-03
-.119E+03 -.198E+03 -.388E+02 0.137E+03 0.209E+03 0.643E+02 -.186E+02 -.115E+02 -.255E+02 0.144E-01 0.125E-02 -.993E-02
-.144E+02 0.165E+03 -.188E+03 0.999E+01 -.197E+03 0.195E+03 0.441E+01 0.323E+02 -.681E+01 0.342E-01 0.318E-01 0.296E-01
0.301E+02 0.160E+03 0.180E+03 -.516E+02 -.169E+03 -.202E+03 0.215E+02 0.954E+01 0.219E+02 0.204E-01 -.151E-01 0.196E-02
0.190E+03 0.102E+03 0.132E+03 -.197E+03 -.122E+03 -.160E+03 0.687E+01 0.195E+02 0.289E+02 0.838E-02 0.169E-01 0.131E-01
0.267E+01 -.154E+03 0.160E+03 -.376E+01 0.158E+03 -.166E+03 0.111E+01 -.391E+01 0.571E+01 -.425E-02 0.182E-02 -.427E-02
-.787E+02 -.875E+02 -.185E+03 0.813E+02 0.919E+02 0.190E+03 -.263E+01 -.441E+01 -.483E+01 0.118E-02 0.848E-02 0.816E-02
-.186E+03 0.111E+03 0.401E+02 0.193E+03 -.113E+03 -.398E+02 -.694E+01 0.277E+01 -.382E+00 0.618E-02 -.118E-01 0.393E-02
0.189E+03 -.497E+02 -.854E+02 -.194E+03 0.518E+02 0.892E+02 0.522E+01 -.219E+01 -.385E+01 -.647E-03 0.122E-02 0.686E-02
-.208E+02 -.746E+02 0.978E+01 0.226E+02 0.799E+02 -.903E+01 -.182E+01 -.537E+01 -.755E+00 -.803E-03 0.121E-03 -.111E-02
0.615E+02 -.294E+02 0.394E+02 -.670E+02 0.296E+02 -.407E+02 0.549E+01 -.149E+00 0.129E+01 -.459E-03 0.721E-03 -.279E-03
-.331E+02 -.327E+00 0.702E+02 0.359E+02 -.191E+01 -.745E+02 -.276E+01 0.223E+01 0.432E+01 -.177E-02 0.453E-03 -.136E-02
0.291E+02 -.607E+02 -.405E+02 -.326E+02 0.650E+02 0.413E+02 0.350E+01 -.429E+01 -.850E+00 0.197E-02 -.104E-03 0.657E-03
-.698E+02 -.349E+02 -.134E+02 0.748E+02 0.370E+02 0.118E+02 -.496E+01 -.214E+01 0.159E+01 -.566E-03 0.124E-02 0.232E-02
-.166E+02 0.231E+02 -.718E+02 0.173E+02 -.259E+02 0.767E+02 -.657E+00 0.282E+01 -.489E+01 -.375E-03 0.308E-02 0.841E-04
-.648E+02 -.245E+02 0.346E+02 0.682E+02 0.284E+02 -.367E+02 -.348E+01 -.384E+01 0.218E+01 0.174E-02 -.240E-02 -.214E-03
-.268E+02 0.658E+02 0.393E+02 0.272E+02 -.706E+02 -.423E+02 -.393E+00 0.485E+01 0.301E+01 0.588E-03 -.131E-02 0.253E-02
-.458E+02 0.355E+02 -.513E+02 0.473E+02 -.365E+02 0.566E+02 -.145E+01 0.107E+01 -.538E+01 0.121E-02 -.985E-03 -.326E-03
0.163E+02 -.578E+02 -.480E+02 -.146E+02 0.620E+02 0.511E+02 -.177E+01 -.425E+01 -.313E+01 0.462E-03 -.552E-03 0.222E-02
0.466E+02 0.416E+02 -.488E+02 -.486E+02 -.455E+02 0.522E+02 0.201E+01 0.399E+01 -.341E+01 -.677E-03 0.450E-03 -.213E-03
0.656E+02 -.270E+02 0.278E+02 -.698E+02 0.289E+02 -.311E+02 0.423E+01 -.188E+01 0.326E+01 -.414E-03 0.187E-02 0.159E-03
0.233E+02 0.454E+02 0.223E+02 -.234E+02 -.454E+02 -.223E+02 0.644E-01 -.211E-01 0.196E-01 0.570E-03 -.221E-03 -.192E-02
-----------------------------------------------------------------------------------------------
-.917E+01 -.333E+02 -.112E+02 -.675E-13 0.284E-13 -.142E-13 0.909E+01 0.332E+02 0.111E+02 0.849E-01 0.420E-01 0.523E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11632 6.41464 4.84552 -0.007924 -0.022965 -0.000743
5.68969 7.91577 4.49645 -0.013395 -0.032836 0.014799
5.56287 6.10742 6.38849 0.008100 0.065552 0.033265
5.75984 5.25135 3.84855 0.005764 -0.023329 -0.021728
3.51113 6.25789 4.57580 0.035986 0.045635 0.026532
5.44322 8.64149 3.28757 0.017146 -0.012382 0.013396
6.07131 7.03462 7.35240 -0.026382 -0.040332 0.004531
7.12675 4.81383 3.94612 -0.008906 -0.011091 -0.014470
2.49650 6.80638 5.42053 0.007902 -0.044272 -0.002786
5.79620 9.67098 3.43637 -0.010634 0.013256 0.000367
4.36998 8.66279 3.04296 -0.031536 0.002579 0.001623
5.98993 8.19517 2.44076 0.008491 -0.015924 0.005935
5.37371 7.87256 7.51327 0.009484 -0.011856 0.004381
7.04337 7.44613 7.03797 -0.008082 -0.011362 -0.021184
6.19867 6.48791 8.29797 -0.003127 0.018589 -0.013183
7.80099 5.57298 3.51990 -0.016152 -0.001221 0.001586
7.20434 3.88383 3.36534 0.011521 0.027072 0.003127
7.40511 4.61365 4.99235 -0.010845 0.008944 -0.014732
2.86483 7.64505 6.03476 0.000116 0.017299 -0.004138
2.10382 6.02462 6.09140 0.029608 0.016755 -0.020647
1.67735 7.17372 4.78527 0.002754 0.000096 -0.012234
4.77778 3.80488 3.39612 0.000111 0.011795 0.016304
-----------------------------------------------------------------------------------
total drift: 0.005475 -0.002205 0.018716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0597669395 eV
energy without entropy= -116.0033985851 energy(sigma->0) = -116.04097749
d Force = 0.9126422E-04[ 0.122E-04, 0.170E-03] d Energy = 0.9051572E-04 0.749E-06
d Force =-0.3790320E+00[-0.377E+00,-0.381E+00] d Ewald =-0.3790320E+00 0.173E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3035272E-03 (-0.1110424E-01)
number of electron 57.0000058 magnetization
augmentation part 3.0700384 magnetization
free energy = -0.116060078143E+03 energy without entropy= -0.116003709404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1142008E-03 (-0.1622247E-03)
number of electron 57.0000058 magnetization
augmentation part 3.0708976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
1.2206
free energy = -0.116060192344E+03 energy without entropy= -0.116003823538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1157310E-04 (-0.5395338E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0707008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
0.9490 2.4239
free energy = -0.116060180771E+03 energy without entropy= -0.116003812045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 172( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2033135E-05 (-0.3879916E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0707008 magnetization
free energy = -0.116060182804E+03 energy without entropy= -0.116003814121E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5974 2 -79.7850 3 -79.7756 4 -80.2236 5 -79.7061
6 -58.8670 7 -58.9092 8 -58.9336 9 -58.9414 10 -41.1021
11 -41.1312 12 -41.1386 13 -41.1618 14 -41.1225 15 -41.1475
16 -41.2648 17 -41.1577 18 -41.1836 19 -41.2807 20 -41.1034
21 -41.1792 22 -39.1648
E-fermi : -2.9206 XC(G=0): -2.5449 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2043 2.00000
2 -24.4241 2.00000
3 -24.2497 2.00000
4 -24.2018 2.00000
5 -16.6895 2.00000
6 -16.1136 2.00000
7 -16.0131 2.00000
8 -15.8880 2.00000
9 -12.5893 2.00000
10 -11.3929 2.00000
11 -11.2236 2.00000
12 -11.1913 2.00000
13 -10.3183 2.00000
14 -10.2363 2.00000
15 -10.1064 2.00000
16 -10.0656 2.00000
17 -10.0103 2.00000
18 -9.7925 2.00000
19 -9.6830 2.00000
20 -9.6226 2.00000
21 -7.5828 2.00000
22 -7.1401 2.00000
23 -6.8587 2.00000
24 -6.6077 2.00000
25 -6.4080 2.00000
26 -6.2289 2.00000
27 -6.0537 2.00000
28 -5.6920 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2047 2.00000
2 -24.4244 2.00000
3 -24.2501 2.00000
4 -24.2023 2.00000
5 -16.6894 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2047 2.00000
2 -24.4245 2.00000
3 -24.2500 2.00000
4 -24.2023 2.00000
5 -16.6889 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4242 2.00000
3 -24.2497 2.00000
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25 -6.4091 2.00000
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39 2.2565 -0.00000
40 2.3187 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.364 38.193 -0.006 -0.004 0.000 -0.012 -0.007 0.001
-0.005 -0.006 4.346 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.108
-0.009 -0.012 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.867 -6.839 -0.042 0.110 -0.037 0.011 -0.047 0.012
-6.839 3.819 0.064 -0.051 0.019 -0.015 0.024 -0.005
-0.042 0.064 5.847 0.048 0.233 -1.920 -0.029 -0.103
0.110 -0.051 0.048 5.847 0.329 -0.029 -1.917 -0.140
-0.037 0.019 0.233 0.329 5.923 -0.103 -0.140 -1.925
0.011 -0.015 -1.920 -0.029 -0.103 0.654 0.013 0.041
-0.047 0.024 -0.029 -1.917 -0.140 0.013 0.653 0.055
0.012 -0.005 -0.103 -0.140 -1.925 0.041 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 797.80309 368.38432 618.42208 -197.30172 86.61624 -34.19117
Hartree 1489.09049 1177.14173 1346.39703 -140.07018 53.40468 -37.63716
E(xc) -233.50323 -233.62651 -233.54982 -0.03899 0.19825 0.07792
Local -2905.24089 -2174.83557 -2584.53287 331.65733 -133.86978 74.36710
n-local -115.84955 -119.62206 -117.65910 -1.49766 0.75833 0.16980
augment 21.84043 22.76550 22.09182 0.43138 -0.47303 -0.17034
Kinetic 929.71971 943.43130 932.84225 6.69398 -6.51821 -2.57257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8924217 -4.1137446 -3.7410709 -0.1258557 0.1164854 0.0435813
in kB -6.2363499 -6.5909483 -5.9938591 -0.2016431 0.1866302 0.0698250
external PRESSURE = -6.2737191 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.165E+02 0.537E+01 -.127E+02 -.147E+02 -.418E+01 0.141E+00 -.187E+01 -.120E+01 0.325E-02 -.170E-02 -.419E-03
-.119E+03 -.198E+03 -.390E+02 0.137E+03 0.210E+03 0.646E+02 -.185E+02 -.115E+02 -.256E+02 -.253E-02 -.102E-01 0.680E-02
-.142E+02 0.165E+03 -.189E+03 0.969E+01 -.197E+03 0.195E+03 0.448E+01 0.323E+02 -.680E+01 -.564E-02 0.994E-03 -.395E-02
0.301E+02 0.160E+03 0.180E+03 -.516E+02 -.169E+03 -.202E+03 0.215E+02 0.953E+01 0.219E+02 0.120E-02 0.618E-02 -.747E-02
0.190E+03 0.102E+03 0.132E+03 -.197E+03 -.122E+03 -.161E+03 0.686E+01 0.195E+02 0.289E+02 0.991E-02 0.370E-03 -.483E-02
0.241E+01 -.154E+03 0.160E+03 -.350E+01 0.158E+03 -.166E+03 0.110E+01 -.389E+01 0.571E+01 0.380E-02 -.396E-02 0.191E-02
-.789E+02 -.875E+02 -.185E+03 0.815E+02 0.918E+02 0.190E+03 -.264E+01 -.440E+01 -.483E+01 -.378E-03 -.581E-02 -.350E-02
-.186E+03 0.111E+03 0.402E+02 0.193E+03 -.113E+03 -.398E+02 -.694E+01 0.277E+01 -.375E+00 -.570E-02 0.845E-02 -.421E-02
0.189E+03 -.497E+02 -.854E+02 -.194E+03 0.518E+02 0.892E+02 0.522E+01 -.218E+01 -.385E+01 0.653E-03 -.125E-02 -.236E-02
-.208E+02 -.746E+02 0.977E+01 0.226E+02 0.800E+02 -.901E+01 -.181E+01 -.536E+01 -.755E+00 0.862E-03 -.849E-04 0.910E-04
0.614E+02 -.294E+02 0.395E+02 -.669E+02 0.296E+02 -.408E+02 0.548E+01 -.153E+00 0.129E+01 -.420E-03 -.640E-03 0.365E-04
-.332E+02 -.378E+00 0.701E+02 0.360E+02 -.186E+01 -.744E+02 -.277E+01 0.222E+01 0.432E+01 0.905E-03 -.924E-03 -.188E-03
0.290E+02 -.607E+02 -.406E+02 -.325E+02 0.649E+02 0.414E+02 0.350E+01 -.429E+01 -.861E+00 0.452E-05 -.680E-03 -.327E-03
-.698E+02 -.349E+02 -.134E+02 0.748E+02 0.370E+02 0.117E+02 -.495E+01 -.214E+01 0.159E+01 -.202E-04 -.824E-03 -.324E-03
-.167E+02 0.231E+02 -.718E+02 0.174E+02 -.259E+02 0.767E+02 -.666E+00 0.282E+01 -.489E+01 0.572E-04 -.542E-03 -.397E-03
-.648E+02 -.247E+02 0.345E+02 0.683E+02 0.285E+02 -.367E+02 -.348E+01 -.385E+01 0.218E+01 -.149E-02 0.974E-04 -.143E-03
-.269E+02 0.658E+02 0.395E+02 0.273E+02 -.706E+02 -.425E+02 -.400E+00 0.485E+01 0.302E+01 -.556E-03 0.161E-02 -.553E-03
-.458E+02 0.355E+02 -.513E+02 0.473E+02 -.366E+02 0.566E+02 -.144E+01 0.107E+01 -.538E+01 -.618E-03 0.146E-02 -.552E-03
0.164E+02 -.579E+02 -.478E+02 -.146E+02 0.622E+02 0.509E+02 -.176E+01 -.426E+01 -.312E+01 0.494E-03 0.337E-03 0.398E-03
0.466E+02 0.415E+02 -.490E+02 -.485E+02 -.455E+02 0.524E+02 0.200E+01 0.398E+01 -.343E+01 -.422E-03 -.539E-03 0.231E-03
0.657E+02 -.269E+02 0.278E+02 -.699E+02 0.287E+02 -.311E+02 0.423E+01 -.187E+01 0.326E+01 -.598E-03 0.645E-04 -.606E-03
0.233E+02 0.455E+02 0.221E+02 -.233E+02 -.455E+02 -.221E+02 0.646E-01 -.208E-01 0.194E-01 0.603E-03 0.153E-02 -.687E-03
-----------------------------------------------------------------------------------------------
-.924E+01 -.332E+02 -.111E+02 -.746E-13 -.135E-12 0.817E-13 0.925E+01 0.332E+02 0.112E+02 0.336E-02 -.606E-02 -.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11561 6.41415 4.84553 -0.003687 -0.018469 -0.012787
5.68874 7.91529 4.49749 -0.001345 -0.021889 0.010580
5.56134 6.10703 6.38807 0.015547 0.054834 0.051468
5.75922 5.25199 3.84750 0.002804 -0.028795 -0.021532
3.51113 6.25797 4.57538 0.010100 0.040344 0.026153
5.44449 8.64070 3.28828 0.006967 0.003653 0.007362
6.07111 7.03322 7.35161 -0.020480 -0.023386 0.015227
7.12634 4.81554 3.94500 -0.014014 -0.006535 -0.006908
2.49638 6.80622 5.42003 0.011052 -0.027379 0.003181
5.79632 9.67077 3.43728 -0.008591 0.007222 0.002055
4.37139 8.66262 3.04228 -0.026842 -0.002493 -0.001222
5.99285 8.19504 2.44207 0.004258 -0.017191 0.008830
5.37396 7.87140 7.51465 0.012549 -0.016896 -0.000545
7.04303 7.44497 7.03648 -0.013624 -0.011954 -0.021769
6.20006 6.48675 8.29709 -0.005022 0.014299 -0.015163
7.79939 5.57653 3.52100 -0.006195 0.004379 -0.002413
7.20529 3.88742 3.36216 0.013253 0.015641 -0.000426
7.40401 4.61391 4.99100 -0.007537 0.004602 -0.012296
2.86394 7.64750 6.03206 -0.005138 0.004300 -0.011864
2.10509 6.02569 6.09295 0.032656 0.013249 -0.018777
1.67582 7.17081 4.78502 0.003601 0.000839 -0.014679
4.77820 3.80212 3.40295 -0.000310 0.011624 0.015524
-----------------------------------------------------------------------------------
total drift: 0.013214 -0.001472 0.024492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0601828037 eV
energy without entropy= -116.0038141215 energy(sigma->0) = -116.04139324
d Force = 0.3897667E-03[ 0.316E-03, 0.463E-03] d Energy = 0.4158641E-03-0.261E-04
d Force =-0.1274009E+01[-0.127E+01,-0.128E+01] d Ewald =-0.1274009E+01 0.557E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000416 1 .order -0.000390 -0.000463 -0.000316
(g-gl).g = 0.143E-02 g.g = 0.121E-02 gl.gl = 0.196E-02
g(Force) = 0.121E-02 g(Stress)= 0.000E+00 ortho = 0.589E-04
gamma = 0.72680
trial = 0.36866
opt step = 1.15914 (harmonic = 1.15914) maximal distance =0.02145135
next E = -116.060496 (d E = -0.00073)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2534288E-04 (-0.5177364E-01)
number of electron 57.0000043 magnetization
augmentation part 3.0702760 magnetization
free energy = -0.116060206113E+03 energy without entropy= -0.116003836453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 2) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5900780E-03 (-0.8024323E-03)
number of electron 57.0000043 magnetization
augmentation part 3.0722548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
free energy = -0.116060796191E+03 energy without entropy= -0.116004426451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.6749095E-04 (-0.2619354E-04)
number of electron 57.0000043 magnetization
augmentation part 3.0716590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
0.9286 2.4208
free energy = -0.116060728700E+03 energy without entropy= -0.116004359157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4118197E-05 (-0.2188136E-04)
number of electron 57.0000043 magnetization
augmentation part 3.0710383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
2.3467 0.9474 0.9474
free energy = -0.116060732819E+03 energy without entropy= -0.116004363384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 173( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4674878E-05 (-0.4042288E-05)
number of electron 57.0000043 magnetization
augmentation part 3.0710383 magnetization
free energy = -0.116060728144E+03 energy without entropy= -0.116004358641E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5917 2 -79.7853 3 -79.7836 4 -80.2268 5 -79.7090
6 -58.8663 7 -58.9107 8 -58.9335 9 -58.9427 10 -41.0945
11 -41.1245 12 -41.1369 13 -41.1553 14 -41.1181 15 -41.1458
16 -41.2726 17 -41.1666 18 -41.1873 19 -41.2699 20 -41.1062
21 -41.1781 22 -39.1628
E-fermi : -2.9205 XC(G=0): -2.5426 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4315 2.00000
3 -24.2577 2.00000
4 -24.2088 2.00000
5 -16.6927 2.00000
6 -16.1153 2.00000
7 -16.0126 2.00000
8 -15.8900 2.00000
9 -12.5916 2.00000
10 -11.3975 2.00000
11 -11.2283 2.00000
12 -11.1949 2.00000
13 -10.3237 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.000 -0.012 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.108
-0.009 -0.012 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.108 0.001 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.912 -6.865 -0.036 0.117 -0.047 0.009 -0.050 0.016
-6.865 3.834 0.061 -0.056 0.026 -0.014 0.025 -0.008
-0.036 0.061 5.855 0.049 0.235 -1.923 -0.029 -0.103
0.117 -0.056 0.049 5.871 0.334 -0.029 -1.927 -0.142
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0.016 -0.008 -0.103 -0.142 -1.934 0.041 0.056 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 799.95848 367.68512 619.67366 -196.16325 86.12784 -35.37662
Hartree 1490.91481 1177.10640 1347.20255 -139.37010 52.99880 -38.45354
E(xc) -233.52233 -233.64411 -233.56805 -0.03757 0.19689 0.07427
Local -2909.21480 -2174.19050 -2586.51484 329.88001 -132.99864 76.30213
n-local -115.82996 -119.64871 -117.64860 -1.48329 0.75875 0.16620
augment 21.84254 22.77364 22.09064 0.42638 -0.47033 -0.16475
Kinetic 929.81213 943.61872 932.84982 6.63523 -6.53902 -2.46433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7916070 -4.0519123 -3.6672912 -0.1125883 0.0742790 0.0833645
in kB -6.0748268 -6.4918820 -5.8756508 -0.1803864 0.1190082 0.1335647
external PRESSURE = -6.1474532 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.169E+02 0.540E+01 -.126E+02 -.150E+02 -.421E+01 0.178E+00 -.189E+01 -.122E+01 0.332E-02 -.168E-02 -.319E-03
-.118E+03 -.199E+03 -.394E+02 0.137E+03 0.210E+03 0.651E+02 -.183E+02 -.115E+02 -.257E+02 -.165E-02 -.110E-01 0.739E-02
-.136E+02 0.165E+03 -.189E+03 0.906E+01 -.198E+03 0.196E+03 0.461E+01 0.323E+02 -.681E+01 -.481E-02 -.160E-02 -.595E-02
0.303E+02 0.160E+03 0.181E+03 -.518E+02 -.169E+03 -.203E+03 0.215E+02 0.954E+01 0.220E+02 0.157E-02 0.594E-02 -.833E-02
0.191E+03 0.102E+03 0.132E+03 -.198E+03 -.121E+03 -.161E+03 0.687E+01 0.194E+02 0.290E+02 0.850E-02 -.170E-02 -.557E-02
0.186E+01 -.154E+03 0.160E+03 -.294E+01 0.158E+03 -.166E+03 0.107E+01 -.387E+01 0.572E+01 0.488E-02 -.400E-02 0.133E-02
-.792E+02 -.873E+02 -.185E+03 0.818E+02 0.917E+02 0.190E+03 -.265E+01 -.440E+01 -.482E+01 0.119E-02 -.596E-02 -.256E-02
-.186E+03 0.111E+03 0.403E+02 0.193E+03 -.113E+03 -.400E+02 -.695E+01 0.277E+01 -.369E+00 -.229E-02 0.777E-02 -.424E-02
0.189E+03 -.497E+02 -.854E+02 -.194E+03 0.519E+02 0.892E+02 0.522E+01 -.217E+01 -.385E+01 -.250E-03 -.209E-02 -.236E-02
-.207E+02 -.746E+02 0.974E+01 0.225E+02 0.800E+02 -.898E+01 -.179E+01 -.536E+01 -.755E+00 0.105E-02 0.141E-03 -.903E-04
0.613E+02 -.295E+02 0.397E+02 -.668E+02 0.297E+02 -.410E+02 0.547E+01 -.162E+00 0.131E+01 -.739E-03 -.579E-03 -.185E-03
-.335E+02 -.491E+00 0.700E+02 0.363E+02 -.174E+01 -.743E+02 -.279E+01 0.221E+01 0.431E+01 0.105E-02 -.996E-03 -.487E-03
0.290E+02 -.606E+02 -.408E+02 -.324E+02 0.649E+02 0.417E+02 0.349E+01 -.428E+01 -.885E+00 -.166E-03 -.191E-03 -.362E-04
-.698E+02 -.349E+02 -.133E+02 0.748E+02 0.370E+02 0.117E+02 -.495E+01 -.214E+01 0.159E+01 0.641E-03 -.724E-03 -.300E-03
-.170E+02 0.231E+02 -.718E+02 0.176E+02 -.259E+02 0.766E+02 -.685E+00 0.281E+01 -.489E+01 0.284E-03 -.830E-03 0.245E-03
-.648E+02 -.249E+02 0.343E+02 0.683E+02 0.288E+02 -.365E+02 -.347E+01 -.388E+01 0.216E+01 -.895E-03 -.144E-03 -.224E-03
-.271E+02 0.656E+02 0.398E+02 0.275E+02 -.705E+02 -.429E+02 -.417E+00 0.484E+01 0.305E+01 -.239E-03 0.118E-02 -.687E-03
-.458E+02 0.357E+02 -.512E+02 0.472E+02 -.368E+02 0.566E+02 -.144E+01 0.109E+01 -.538E+01 -.627E-04 0.139E-02 -.253E-03
0.165E+02 -.581E+02 -.475E+02 -.148E+02 0.624E+02 0.505E+02 -.174E+01 -.427E+01 -.308E+01 0.328E-03 0.239E-03 0.683E-03
0.465E+02 0.414E+02 -.492E+02 -.484E+02 -.453E+02 0.527E+02 0.199E+01 0.397E+01 -.345E+01 -.741E-03 -.814E-03 0.297E-03
0.658E+02 -.265E+02 0.278E+02 -.701E+02 0.283E+02 -.311E+02 0.425E+01 -.184E+01 0.325E+01 -.886E-03 0.714E-04 -.705E-03
0.232E+02 0.457E+02 0.218E+02 -.233E+02 -.457E+02 -.218E+02 0.647E-01 -.203E-01 0.199E-01 0.369E-03 0.121E-02 -.125E-02
-----------------------------------------------------------------------------------------------
-.954E+01 -.331E+02 -.111E+02 0.117E-12 -.426E-13 -.146E-12 0.952E+01 0.331E+02 0.112E+02 0.105E-01 -.144E-01 -.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11411 6.41309 4.84554 0.005104 -0.012308 -0.036000
5.68669 7.91427 4.49973 0.015883 -0.004640 0.008014
5.55807 6.10620 6.38717 0.015805 0.032673 0.080740
5.75788 5.25336 3.84525 -0.009164 -0.032369 -0.027094
3.51113 6.25816 4.57447 -0.038927 0.031722 0.023457
5.44720 8.63901 3.28980 -0.006246 0.035695 -0.001019
6.07068 7.03023 7.34992 -0.004809 0.009033 0.039009
7.12547 4.81923 3.94260 -0.023680 0.008144 0.003291
2.49613 6.80588 5.41896 0.015794 0.010434 0.013791
5.79658 9.67033 3.43924 -0.002430 -0.006720 0.007095
4.37443 8.66226 3.04081 -0.014369 -0.013311 -0.005798
5.99912 8.19474 2.44489 -0.003051 -0.019564 0.017169
5.37448 7.86891 7.51759 0.019033 -0.027483 -0.011129
7.04230 7.44248 7.03326 -0.024397 -0.014363 -0.023433
6.20305 6.48425 8.29520 -0.007637 0.003252 -0.017963
7.79595 5.58415 3.52337 0.013296 0.016132 -0.009325
7.20733 3.89511 3.35535 0.017745 -0.007099 -0.008147
7.40164 4.61447 4.98811 -0.000271 -0.003150 -0.006994
2.86205 7.65276 6.02628 -0.015347 -0.023822 -0.028379
2.10781 6.02798 6.09625 0.040291 0.005039 -0.013494
1.67254 7.16457 4.78447 0.008012 0.001758 -0.018796
4.77908 3.79622 3.41758 -0.000636 0.010947 0.015006
-----------------------------------------------------------------------------------
total drift: -0.000418 -0.007218 0.016468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0607281438 eV
energy without entropy= -116.0043586411 energy(sigma->0) = -116.04193831
d Force = 0.4832920E-03[ 0.289E-03, 0.678E-03] d Energy = 0.5453401E-03-0.620E-04
d Force =-0.2707769E+01[-0.269E+01,-0.272E+01] d Ewald =-0.2707772E+01 0.351E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2387106E-02 (-0.2065977E+00)
number of electron 57.0000009 magnetization
augmentation part 3.0707363 magnetization
free energy = -0.116058345712E+03 energy without entropy= -0.116001974051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2368897E-02 (-0.3199320E-02)
number of electron 57.0000009 magnetization
augmentation part 3.0747427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
1.1427
free energy = -0.116060714610E+03 energy without entropy= -0.116004342855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2782734E-03 (-0.1058230E-03)
number of electron 57.0000009 magnetization
augmentation part 3.0734658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
0.9229 2.4206
free energy = -0.116060436336E+03 energy without entropy= -0.116004064975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.9878788E-05 (-0.8887031E-04)
number of electron 57.0000009 magnetization
augmentation part 3.0722042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
2.3348 0.9579 0.9579
free energy = -0.116060446215E+03 energy without entropy= -0.116004075077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2073219E-04 (-0.1677992E-04)
number of electron 57.0000009 magnetization
augmentation part 3.0727877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
2.4766 0.8172 1.0755 1.0755
free energy = -0.116060425483E+03 energy without entropy= -0.116004054207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 174( 6) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3987458E-05 (-0.4529031E-05)
number of electron 57.0000009 magnetization
augmentation part 3.0727877 magnetization
free energy = -0.116060429470E+03 energy without entropy= -0.116004058169E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5798 2 -79.7857 3 -79.7986 4 -80.2307 5 -79.7150
6 -58.8641 7 -58.9121 8 -58.9331 9 -58.9450 10 -41.0793
11 -41.1113 12 -41.1330 13 -41.1419 14 -41.1093 15 -41.1419
16 -41.2869 17 -41.1843 18 -41.1953 19 -41.2474 20 -41.1114
21 -41.1753 22 -39.1601
E-fermi : -2.9220 XC(G=0): -2.5376 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
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0.000 0.001 0.000 0.001 4.347 0.001 0.002 8.109
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0.001 0.001 0.001 0.002 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
13.014 -6.926 -0.027 0.135 -0.067 0.005 -0.056 0.024
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0.135 -0.067 0.050 5.927 0.344 -0.030 -1.948 -0.146
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0.024 -0.013 -0.105 -0.146 -1.951 0.042 0.058 0.663
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 804.23982 366.20775 622.18726 -193.88957 85.10756 -37.75419
Hartree 1494.54266 1176.99994 1348.81408 -137.96800 52.16654 -40.08595
E(xc) -233.55866 -233.67755 -233.60237 -0.03490 0.19397 0.06694
Local -2917.09396 -2172.77319 -2590.46506 326.32522 -131.19749 80.17526
n-local -115.78155 -119.68875 -117.62165 -1.45307 0.75587 0.15505
augment 21.84959 22.79316 22.09124 0.41668 -0.46468 -0.15348
Kinetic 929.98960 943.99072 932.85617 6.51948 -6.57841 -2.24783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5649609 -3.9003929 -3.4928037 -0.0841552 -0.0166480 0.1558127
in kB -5.7116995 -6.2491211 -5.5960908 -0.1348316 -0.0266730 0.2496396
external PRESSURE = -5.8523038 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.176E+02 0.546E+01 -.125E+02 -.156E+02 -.427E+01 0.255E+00 -.193E+01 -.127E+01 0.233E-02 0.101E-02 -.377E-03
-.117E+03 -.200E+03 -.402E+02 0.135E+03 0.211E+03 0.661E+02 -.180E+02 -.116E+02 -.259E+02 -.335E-02 -.107E-01 0.333E-02
-.126E+02 0.166E+03 -.190E+03 0.779E+01 -.198E+03 0.197E+03 0.488E+01 0.322E+02 -.682E+01 -.534E-02 0.131E-02 -.536E-02
0.305E+02 0.160E+03 0.182E+03 -.521E+02 -.170E+03 -.204E+03 0.216E+02 0.954E+01 0.222E+02 0.321E-02 0.790E-02 -.928E-02
0.192E+03 0.102E+03 0.132E+03 -.199E+03 -.121E+03 -.161E+03 0.687E+01 0.193E+02 0.290E+02 0.453E-02 0.125E-02 -.165E-02
0.765E+00 -.154E+03 0.161E+03 -.182E+01 0.158E+03 -.167E+03 0.101E+01 -.381E+01 0.574E+01 0.556E-02 -.424E-02 0.234E-03
-.798E+02 -.869E+02 -.186E+03 0.825E+02 0.914E+02 0.191E+03 -.267E+01 -.438E+01 -.480E+01 0.363E-02 -.372E-02 0.945E-03
-.187E+03 0.111E+03 0.406E+02 0.194E+03 -.113E+03 -.402E+02 -.696E+01 0.278E+01 -.360E+00 0.455E-02 0.712E-02 -.499E-02
0.189E+03 -.497E+02 -.854E+02 -.195E+03 0.519E+02 0.893E+02 0.522E+01 -.214E+01 -.386E+01 -.213E-02 -.174E-02 -.160E-02
-.205E+02 -.747E+02 0.968E+01 0.223E+02 0.800E+02 -.891E+01 -.175E+01 -.536E+01 -.753E+00 0.935E-03 -.771E-03 -.368E-03
0.611E+02 -.296E+02 0.400E+02 -.666E+02 0.298E+02 -.413E+02 0.545E+01 -.180E+00 0.133E+01 0.195E-03 -.695E-03 -.148E-03
-.340E+02 -.719E+00 0.698E+02 0.368E+02 -.149E+01 -.741E+02 -.282E+01 0.219E+01 0.429E+01 0.918E-03 -.786E-03 0.202E-03
0.288E+02 -.605E+02 -.412E+02 -.322E+02 0.647E+02 0.421E+02 0.346E+01 -.427E+01 -.932E+00 0.349E-03 -.723E-03 0.202E-03
-.699E+02 -.348E+02 -.133E+02 0.748E+02 0.370E+02 0.116E+02 -.493E+01 -.214E+01 0.160E+01 0.337E-03 -.111E-02 -.881E-05
-.174E+02 0.232E+02 -.717E+02 0.181E+02 -.260E+02 0.766E+02 -.722E+00 0.280E+01 -.489E+01 0.515E-03 -.591E-03 0.658E-04
-.649E+02 -.254E+02 0.339E+02 0.684E+02 0.294E+02 -.361E+02 -.346E+01 -.394E+01 0.212E+01 -.584E-03 -.201E-04 -.351E-03
-.275E+02 0.653E+02 0.405E+02 0.280E+02 -.702E+02 -.436E+02 -.449E+00 0.482E+01 0.312E+01 0.251E-03 0.127E-02 -.125E-02
-.458E+02 0.361E+02 -.512E+02 0.472E+02 -.372E+02 0.566E+02 -.142E+01 0.112E+01 -.539E+01 0.406E-03 0.154E-02 -.322E-03
0.167E+02 -.586E+02 -.468E+02 -.151E+02 0.628E+02 0.497E+02 -.171E+01 -.429E+01 -.300E+01 -.219E-03 -.665E-03 -.854E-05
0.462E+02 0.411E+02 -.497E+02 -.482E+02 -.450E+02 0.532E+02 0.197E+01 0.395E+01 -.350E+01 -.520E-03 0.312E-04 -.302E-03
0.660E+02 -.258E+02 0.278E+02 -.703E+02 0.276E+02 -.310E+02 0.428E+01 -.178E+01 0.325E+01 -.297E-03 -.532E-03 -.492E-04
0.231E+02 0.461E+02 0.210E+02 -.232E+02 -.461E+02 -.210E+02 0.647E-01 -.196E-01 0.215E-01 -.970E-04 0.541E-03 -.199E-02
-----------------------------------------------------------------------------------------------
-.101E+02 -.329E+02 -.112E+02 0.195E-12 0.711E-13 0.995E-13 0.101E+02 0.329E+02 0.112E+02 0.152E-01 -.428E-02 -.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11111 6.41099 4.84556 0.026172 0.001680 -0.083358
5.68261 7.91223 4.50420 0.052334 0.029029 -0.001877
5.55152 6.10452 6.38538 0.027547 -0.006859 0.140738
5.75519 5.25611 3.84076 -0.022994 -0.042866 -0.025766
3.51114 6.25853 4.57266 -0.139655 0.013624 0.022073
5.45262 8.63563 3.29285 -0.036436 0.098892 -0.020486
6.06981 7.02424 7.34655 0.025491 0.073070 0.086488
7.12371 4.82661 3.93781 -0.042453 0.039250 0.018883
2.49563 6.80521 5.41681 0.020918 0.087291 0.035011
5.79710 9.66944 3.44316 0.009330 -0.033798 0.016651
4.38049 8.66153 3.03788 0.007738 -0.035401 -0.015858
6.01166 8.19416 2.45052 -0.018484 -0.025124 0.032949
5.37553 7.86393 7.52348 0.030252 -0.048084 -0.033012
7.04083 7.43749 7.02684 -0.045709 -0.018872 -0.027651
6.20902 6.47924 8.29142 -0.014309 -0.019831 -0.023848
7.78908 5.59938 3.52810 0.049037 0.036582 -0.022295
7.21140 3.91049 3.34174 0.026186 -0.049811 -0.023608
7.39690 4.61559 4.98234 0.013916 -0.018945 0.002742
2.85828 7.66328 6.01472 -0.037281 -0.082312 -0.061577
2.11325 6.03256 6.10287 0.054161 -0.010546 -0.003958
1.66598 7.15208 4.78339 0.016592 0.002994 -0.026284
4.78086 3.78441 3.44683 -0.002351 0.010040 0.014042
-----------------------------------------------------------------------------------
total drift: 0.002459 -0.012095 0.014545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0604294704 eV
energy without entropy= -116.0040581688 energy(sigma->0) = -116.04163904
d Force =-0.3225878E-03[-0.122E-02, 0.578E-03] d Energy =-0.2986734E-03-0.239E-04
d Force =-0.5317549E+01[-0.525E+01,-0.538E+01] d Ewald =-0.5317566E+01 0.171E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5132625E-03 (-0.9526854E-01)
number of electron 57.0000032 magnetization
augmentation part 3.0733176 magnetization
free energy = -0.116059912220E+03 energy without entropy= -0.116003542279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1052658E-02 (-0.1426314E-02)
number of electron 57.0000032 magnetization
augmentation part 3.0711518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
1.1851
free energy = -0.116060964879E+03 energy without entropy= -0.116004595092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1231967E-03 (-0.4532632E-04)
number of electron 57.0000032 magnetization
augmentation part 3.0717970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6825
0.9405 2.4246
free energy = -0.116060841682E+03 energy without entropy= -0.116004471630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7327176E-05 (-0.3674501E-04)
number of electron 57.0000032 magnetization
augmentation part 3.0725058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
2.3431 0.9751 0.9751
free energy = -0.116060849009E+03 energy without entropy= -0.116004478800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 175( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6772498E-05 (-0.6728231E-05)
number of electron 57.0000032 magnetization
augmentation part 3.0725058 magnetization
free energy = -0.116060842237E+03 energy without entropy= -0.116004472100E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5893 2 -79.7866 3 -79.7900 4 -80.2291 5 -79.7117
6 -58.8637 7 -58.9110 8 -58.9355 9 -58.9414 10 -41.0886
11 -41.1181 12 -41.1357 13 -41.1506 14 -41.1157 15 -41.1456
16 -41.2806 17 -41.1728 18 -41.1898 19 -41.2608 20 -41.1066
21 -41.1764 22 -39.1627
E-fermi : -2.9210 XC(G=0): -2.5424 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2205 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2634 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.000 -0.012 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.000 0.000 0.000 0.001 4.346 0.001 0.002 8.108
-0.009 -0.012 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.002 0.002 15.140 0.003
0.001 0.001 0.001 0.002 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.957 -6.892 -0.033 0.125 -0.053 0.007 -0.052 0.018
-6.892 3.850 0.058 -0.061 0.029 -0.013 0.027 -0.009
-0.033 0.058 5.866 0.049 0.236 -1.927 -0.029 -0.104
0.125 -0.061 0.049 5.893 0.337 -0.029 -1.936 -0.144
-0.053 0.029 0.236 0.337 5.961 -0.104 -0.143 -1.940
0.007 -0.013 -1.927 -0.029 -0.104 0.657 0.013 0.041
-0.052 0.027 -0.029 -1.936 -0.143 0.013 0.660 0.057
0.018 -0.009 -0.104 -0.144 -1.940 0.041 0.057 0.659
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 801.33645 367.22264 620.47860 -195.43321 85.80670 -36.13862
Hartree 1492.12707 1177.08766 1347.75880 -138.92041 52.74094 -38.97870
E(xc) -233.53391 -233.65489 -233.57909 -0.03674 0.19591 0.07200
Local -2911.78073 -2173.73863 -2587.80260 328.73841 -132.43830 77.54342
n-local -115.82047 -119.66820 -117.64466 -1.47214 0.75605 0.16065
augment 21.84855 22.78399 22.09481 0.42318 -0.46847 -0.16127
Kinetic 929.88698 943.76443 932.87202 6.59687 -6.55147 -2.39505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6885143 -3.9554734 -3.5745940 -0.1040553 0.0413478 0.1024412
in kB -5.9096541 -6.3373699 -5.7271335 -0.1667151 0.0662466 0.1641290
external PRESSURE = -5.9913858 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.171E+02 0.541E+01 -.126E+02 -.152E+02 -.423E+01 0.201E+00 -.190E+01 -.124E+01 -.292E-02 0.148E-02 -.499E-04
-.118E+03 -.199E+03 -.396E+02 0.136E+03 0.211E+03 0.654E+02 -.182E+02 -.116E+02 -.257E+02 0.463E-02 0.123E-01 -.106E-01
-.133E+02 0.166E+03 -.189E+03 0.865E+01 -.198E+03 0.196E+03 0.470E+01 0.322E+02 -.682E+01 0.837E-02 0.164E-02 0.918E-02
0.304E+02 0.160E+03 0.181E+03 -.519E+02 -.170E+03 -.203E+03 0.215E+02 0.954E+01 0.221E+02 0.268E-03 -.755E-02 0.789E-02
0.191E+03 0.102E+03 0.132E+03 -.198E+03 -.121E+03 -.161E+03 0.687E+01 0.194E+02 0.290E+02 -.106E-01 0.172E-02 0.557E-02
0.152E+01 -.154E+03 0.160E+03 -.258E+01 0.158E+03 -.166E+03 0.105E+01 -.385E+01 0.573E+01 -.487E-02 0.352E-02 -.286E-02
-.794E+02 -.872E+02 -.186E+03 0.821E+02 0.916E+02 0.190E+03 -.266E+01 -.440E+01 -.481E+01 -.357E-03 0.631E-02 0.421E-02
-.187E+03 0.111E+03 0.404E+02 0.194E+03 -.113E+03 -.401E+02 -.695E+01 0.278E+01 -.368E+00 0.335E-02 -.897E-02 0.383E-02
0.189E+03 -.497E+02 -.854E+02 -.194E+03 0.519E+02 0.893E+02 0.522E+01 -.216E+01 -.386E+01 -.191E-03 0.199E-02 0.262E-02
-.206E+02 -.746E+02 0.972E+01 0.224E+02 0.800E+02 -.896E+01 -.178E+01 -.536E+01 -.754E+00 -.101E-02 -.463E-03 -.263E-03
0.613E+02 -.296E+02 0.398E+02 -.668E+02 0.297E+02 -.411E+02 0.546E+01 -.168E+00 0.131E+01 0.118E-02 0.415E-03 -.112E-03
-.336E+02 -.566E+00 0.700E+02 0.364E+02 -.166E+01 -.742E+02 -.280E+01 0.220E+01 0.430E+01 -.102E-02 0.943E-03 0.363E-03
0.289E+02 -.606E+02 -.409E+02 -.324E+02 0.648E+02 0.418E+02 0.348E+01 -.428E+01 -.900E+00 0.537E-03 -.144E-03 0.348E-03
-.699E+02 -.349E+02 -.133E+02 0.748E+02 0.370E+02 0.117E+02 -.494E+01 -.214E+01 0.160E+01 -.618E-03 0.589E-03 0.610E-03
-.171E+02 0.231E+02 -.718E+02 0.178E+02 -.260E+02 0.766E+02 -.697E+00 0.281E+01 -.489E+01 -.795E-04 0.845E-03 -.421E-04
-.649E+02 -.251E+02 0.342E+02 0.683E+02 0.290E+02 -.363E+02 -.347E+01 -.390E+01 0.214E+01 0.111E-02 0.125E-03 0.397E-05
-.272E+02 0.655E+02 0.400E+02 0.277E+02 -.704E+02 -.431E+02 -.427E+00 0.483E+01 0.307E+01 0.448E-03 -.940E-03 0.449E-03
-.458E+02 0.358E+02 -.512E+02 0.472E+02 -.369E+02 0.566E+02 -.143E+01 0.110E+01 -.538E+01 0.210E-03 -.142E-02 0.210E-04
0.166E+02 -.583E+02 -.473E+02 -.149E+02 0.625E+02 0.503E+02 -.173E+01 -.428E+01 -.306E+01 -.491E-03 -.567E-03 -.782E-03
0.464E+02 0.413E+02 -.494E+02 -.483E+02 -.452E+02 0.528E+02 0.198E+01 0.396E+01 -.347E+01 0.716E-03 0.104E-02 -.260E-03
0.659E+02 -.263E+02 0.278E+02 -.701E+02 0.281E+02 -.311E+02 0.426E+01 -.182E+01 0.325E+01 0.829E-03 -.336E-03 0.738E-03
0.232E+02 0.458E+02 0.215E+02 -.233E+02 -.458E+02 -.215E+02 0.647E-01 -.197E-01 0.197E-01 -.172E-03 -.104E-02 0.906E-03
-----------------------------------------------------------------------------------------------
-.972E+01 -.330E+02 -.112E+02 0.391E-13 -.213E-13 0.604E-13 0.972E+01 0.330E+02 0.112E+02 -.709E-03 0.114E-01 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11315 6.41242 4.84555 0.008519 -0.004782 -0.052784
5.68538 7.91361 4.50116 0.026627 0.002177 0.006825
5.55597 6.10566 6.38660 0.021205 0.022564 0.098660
5.75701 5.25424 3.84381 -0.010475 -0.035158 -0.024212
3.51113 6.25828 4.57389 -0.068580 0.026331 0.024699
5.44894 8.63793 3.29078 -0.014701 0.056804 -0.007945
6.07040 7.02831 7.34884 0.004549 0.027334 0.052560
7.12490 4.82160 3.94106 -0.031379 0.020641 0.007016
2.49597 6.80567 5.41827 0.017036 0.033319 0.019272
5.79675 9.67004 3.44050 0.002211 -0.014794 0.010902
4.37637 8.66202 3.03987 -0.009185 -0.020709 -0.009084
6.00314 8.19456 2.44669 -0.006424 -0.022427 0.021821
5.37482 7.86731 7.51948 0.021664 -0.033448 -0.017795
7.04183 7.44088 7.03120 -0.030365 -0.016339 -0.025215
6.20496 6.48264 8.29399 -0.009581 -0.005351 -0.019414
7.79375 5.58904 3.52489 0.023636 0.022417 -0.013260
7.20863 3.90005 3.35099 0.020400 -0.020772 -0.013809
7.40012 4.61483 4.98626 0.004358 -0.007893 -0.003627
2.86084 7.65614 6.02257 -0.021519 -0.040656 -0.037995
2.10955 6.02945 6.09838 0.043992 -0.001930 -0.009141
1.67044 7.16056 4.78412 0.009155 0.002230 -0.022549
4.77966 3.79243 3.42696 -0.001143 0.010442 0.015073
-----------------------------------------------------------------------------------
total drift: -0.000291 -0.003860 0.012479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0608422368 eV
energy without entropy= -116.0044720998 energy(sigma->0) = -116.04205219
d Force = 0.3814007E-03[-0.678E-04, 0.831E-03] d Energy = 0.4127664E-03-0.314E-04
d Force = 0.3597135E+01[ 0.363E+01, 0.357E+01] d Ewald = 0.3597139E+01-0.453E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3252324E-03 (-0.1057619E-01)
number of electron 57.0000027 magnetization
augmentation part 3.0719712 magnetization
free energy = -0.116061174242E+03 energy without entropy= -0.116004803385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1114520E-03 (-0.1634987E-03)
number of electron 57.0000027 magnetization
augmentation part 3.0726063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
1.1850
free energy = -0.116061285694E+03 energy without entropy= -0.116004914758E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1378270E-04 (-0.6559808E-05)
number of electron 57.0000027 magnetization
augmentation part 3.0724544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
0.9635 2.3071
free energy = -0.116061271911E+03 energy without entropy= -0.116004901068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 176( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9732844E-06 (-0.3212092E-05)
number of electron 57.0000027 magnetization
augmentation part 3.0724544 magnetization
free energy = -0.116061270938E+03 energy without entropy= -0.116004900159E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5903 2 -79.7861 3 -79.7855 4 -80.2307 5 -79.7120
6 -58.8664 7 -58.9057 8 -58.9368 9 -58.9400 10 -41.0930
11 -41.1193 12 -41.1348 13 -41.1512 14 -41.1128 15 -41.1462
16 -41.2788 17 -41.1730 18 -41.1922 19 -41.2639 20 -41.1065
21 -41.1725 22 -39.1634
E-fermi : -2.9214 XC(G=0): -2.5401 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2226 2.00000
2 -24.4414 2.00000
3 -24.2662 2.00000
4 -24.2130 2.00000
5 -16.6952 2.00000
6 -16.1166 2.00000
7 -16.0115 2.00000
8 -15.8909 2.00000
9 -12.5942 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4418 2.00000
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.945 -6.885 -0.027 0.115 -0.056 0.005 -0.049 0.019
-6.885 3.846 0.055 -0.055 0.031 -0.012 0.025 -0.010
-0.027 0.055 5.865 0.054 0.237 -1.927 -0.031 -0.104
0.115 -0.055 0.054 5.884 0.333 -0.031 -1.932 -0.142
-0.056 0.031 0.237 0.333 5.960 -0.104 -0.142 -1.939
0.005 -0.012 -1.927 -0.031 -0.104 0.657 0.014 0.041
-0.049 0.025 -0.031 -1.932 -0.142 0.014 0.659 0.056
0.019 -0.010 -0.104 -0.142 -1.939 0.041 0.056 0.659
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 802.15160 366.95247 620.73488 -194.85525 85.85697 -36.75674
Hartree 1492.70580 1176.82001 1348.06531 -138.52689 52.59377 -39.29254
E(xc) -233.54420 -233.66564 -233.58924 -0.03603 0.19526 0.07105
Local -2913.16709 -2173.20777 -2588.39399 327.79192 -132.31249 78.43421
n-local -115.83026 -119.67179 -117.67171 -1.46580 0.75807 0.14449
augment 21.84501 22.78010 22.09061 0.42078 -0.46821 -0.15838
Kinetic 929.91770 943.80817 932.88769 6.57097 -6.55723 -2.35197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6739035 -3.9369211 -3.6289174 -0.1002936 0.0661496 0.0901185
in kB -5.8862450 -6.3076457 -5.8141693 -0.1606881 0.1059834 0.1443857
external PRESSURE = -6.0026866 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.174E+02 0.536E+01 -.126E+02 -.154E+02 -.418E+01 0.207E+00 -.193E+01 -.120E+01 0.198E-02 -.213E-02 -.465E-02
-.118E+03 -.199E+03 -.398E+02 0.136E+03 0.211E+03 0.655E+02 -.182E+02 -.116E+02 -.258E+02 -.140E-02 -.432E-02 0.135E-02
-.130E+02 0.166E+03 -.189E+03 0.822E+01 -.198E+03 0.196E+03 0.478E+01 0.322E+02 -.680E+01 -.167E-02 0.226E-02 0.464E-02
0.306E+02 0.160E+03 0.181E+03 -.521E+02 -.170E+03 -.203E+03 0.216E+02 0.956E+01 0.221E+02 -.106E-02 0.144E-02 -.112E-01
0.191E+03 0.102E+03 0.132E+03 -.198E+03 -.121E+03 -.161E+03 0.687E+01 0.194E+02 0.290E+02 -.170E-02 0.173E-02 -.320E-02
0.132E+01 -.154E+03 0.160E+03 -.238E+01 0.158E+03 -.166E+03 0.104E+01 -.386E+01 0.573E+01 0.196E-02 -.876E-03 0.321E-03
-.796E+02 -.872E+02 -.186E+03 0.822E+02 0.916E+02 0.191E+03 -.266E+01 -.439E+01 -.481E+01 -.638E-03 -.258E-02 -.156E-02
-.187E+03 0.111E+03 0.405E+02 0.194E+03 -.113E+03 -.401E+02 -.695E+01 0.277E+01 -.373E+00 -.831E-02 0.662E-02 -.414E-02
0.189E+03 -.498E+02 -.855E+02 -.195E+03 0.520E+02 0.894E+02 0.521E+01 -.217E+01 -.387E+01 0.185E-02 -.625E-03 -.298E-02
-.206E+02 -.747E+02 0.970E+01 0.224E+02 0.800E+02 -.893E+01 -.178E+01 -.537E+01 -.757E+00 0.317E-03 -.142E-04 -.888E-04
0.612E+02 -.295E+02 0.398E+02 -.667E+02 0.297E+02 -.412E+02 0.546E+01 -.167E+00 0.132E+01 -.208E-03 -.200E-03 0.707E-04
-.337E+02 -.587E+00 0.699E+02 0.365E+02 -.163E+01 -.742E+02 -.280E+01 0.220E+01 0.429E+01 0.251E-03 -.428E-03 0.274E-04
0.289E+02 -.606E+02 -.410E+02 -.324E+02 0.649E+02 0.419E+02 0.348E+01 -.428E+01 -.908E+00 0.222E-03 -.610E-03 -.374E-03
-.699E+02 -.349E+02 -.133E+02 0.748E+02 0.370E+02 0.116E+02 -.494E+01 -.214E+01 0.160E+01 -.530E-03 -.498E-03 -.766E-04
-.172E+02 0.232E+02 -.718E+02 0.179E+02 -.260E+02 0.767E+02 -.705E+00 0.281E+01 -.489E+01 -.225E-03 -.317E-04 -.515E-03
-.649E+02 -.252E+02 0.341E+02 0.684E+02 0.291E+02 -.362E+02 -.346E+01 -.391E+01 0.213E+01 -.124E-02 0.233E-03 -.438E-03
-.273E+02 0.654E+02 0.402E+02 0.278E+02 -.703E+02 -.433E+02 -.436E+00 0.482E+01 0.308E+01 -.979E-03 0.601E-03 -.516E-03
-.458E+02 0.359E+02 -.512E+02 0.472E+02 -.370E+02 0.566E+02 -.143E+01 0.111E+01 -.538E+01 -.600E-03 0.757E-03 -.263E-03
0.166E+02 -.585E+02 -.471E+02 -.149E+02 0.627E+02 0.502E+02 -.173E+01 -.429E+01 -.305E+01 0.132E-03 -.443E-03 -.433E-03
0.463E+02 0.412E+02 -.495E+02 -.483E+02 -.452E+02 0.530E+02 0.198E+01 0.396E+01 -.348E+01 0.129E-03 0.617E-04 -.645E-03
0.659E+02 -.261E+02 0.278E+02 -.702E+02 0.279E+02 -.311E+02 0.426E+01 -.180E+01 0.325E+01 0.606E-03 -.386E-04 -.214E-03
0.232E+02 0.459E+02 0.213E+02 -.233E+02 -.459E+02 -.213E+02 0.649E-01 -.195E-01 0.205E-01 0.673E-03 0.139E-02 -.464E-03
-----------------------------------------------------------------------------------------------
-.983E+01 -.329E+02 -.112E+02 0.139E-12 -.711E-14 0.135E-12 0.985E+01 0.329E+02 0.112E+02 -.104E-01 0.232E-02 -.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11256 6.41189 4.84502 0.006505 -0.006310 -0.020076
5.68473 7.91317 4.50224 0.033127 0.017466 -0.007009
5.55471 6.10551 6.38719 0.006452 0.003733 0.056974
5.75630 5.25451 3.84255 -0.021929 -0.033347 -0.019683
3.51044 6.25863 4.57373 -0.052014 0.014841 0.012115
5.45001 8.63774 3.29138 -0.020694 0.038924 -0.009746
6.07025 7.02723 7.34861 0.017733 0.036251 0.048312
7.12419 4.82347 3.94005 -0.013271 0.011019 -0.000425
2.49603 6.80585 5.41798 -0.008002 0.033288 0.011313
5.79689 9.66969 3.44149 0.007207 -0.004661 0.013669
4.37765 8.66165 3.03912 -0.004603 -0.022197 -0.010365
6.00591 8.19420 2.44818 -0.013759 -0.016977 0.026571
5.37527 7.86585 7.52063 0.013210 -0.020553 -0.015583
7.04119 7.43959 7.02950 -0.027646 -0.010884 -0.022462
6.20621 6.48146 8.29294 -0.007603 -0.011474 -0.004893
7.79243 5.59270 3.52582 0.023042 0.019852 -0.011355
7.20976 3.90331 3.34778 0.020522 -0.018229 -0.009019
7.39909 4.61501 4.98492 0.005031 -0.009863 -0.001792
2.85977 7.65810 6.01958 -0.017351 -0.031151 -0.029372
2.11122 6.03047 6.09978 0.043334 -0.002217 -0.004953
1.66905 7.15777 4.78365 0.012889 0.002622 -0.016435
4.78005 3.78987 3.43372 -0.002182 0.009865 0.014214
-----------------------------------------------------------------------------------
total drift: 0.008559 -0.013123 0.015131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0612709377 eV
energy without entropy= -116.0049001594 energy(sigma->0) = -116.04248068
d Force = 0.4143345E-03[ 0.326E-03, 0.503E-03] d Energy = 0.4287009E-03-0.144E-04
d Force =-0.8012564E+00[-0.798E+00,-0.805E+00] d Ewald =-0.8012570E+00 0.545E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000429 1 .order -0.000414 -0.000503 -0.000326
(g-gl).g = 0.207E-02 g.g = 0.230E-02 gl.gl = 0.121E-02
g(Force) = 0.230E-02 g(Stress)= 0.000E+00 ortho = 0.631E-04
gamma = 1.70479
trial = 0.20919
opt step = 0.59330 (harmonic = 0.59330) maximal distance =0.01914981
next E = -116.061556 (d E = -0.00071)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8338761E-04 (-0.3573557E-01)
number of electron 57.0000019 magnetization
augmentation part 3.0722593 magnetization
free energy = -0.116061355299E+03 energy without entropy= -0.116004983119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4064901E-03 (-0.5707486E-03)
number of electron 57.0000019 magnetization
augmentation part 3.0735830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
1.1620
free energy = -0.116061761789E+03 energy without entropy= -0.116005389487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.4408228E-04 (-0.2087019E-04)
number of electron 57.0000019 magnetization
augmentation part 3.0732048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
0.9485 2.3485
free energy = -0.116061717707E+03 energy without entropy= -0.116005345579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2984297E-05 (-0.1183150E-04)
number of electron 57.0000019 magnetization
augmentation part 3.0727994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
2.3827 0.9467 0.9467
free energy = -0.116061714722E+03 energy without entropy= -0.116005342714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 177( 5) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3223694E-05 (-0.2116488E-05)
number of electron 57.0000019 magnetization
augmentation part 3.0727994 magnetization
free energy = -0.116061711499E+03 energy without entropy= -0.116005339432E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5938 2 -79.7879 3 -79.7798 4 -80.2448 5 -79.7148
6 -58.8689 7 -58.8969 8 -58.9410 9 -58.9365 10 -41.1015
11 -41.1200 12 -41.1343 13 -41.1508 14 -41.1068 15 -41.1471
16 -41.2794 17 -41.1730 18 -41.1957 19 -41.2676 20 -41.1046
21 -41.1642 22 -39.1656
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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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 12.24753 12.24753 12.24753
Ewald 803.64108 366.44487 621.20683 -193.79538 85.94185 -37.89127
Hartree 1493.85531 1176.36531 1348.71678 -137.81499 52.33182 -39.87781
E(xc) -233.55940 -233.68154 -233.60409 -0.03489 0.19393 0.06938
Local -2915.76373 -2172.22069 -2589.53300 326.06617 -132.09047 80.07816
n-local -115.86310 -119.69744 -117.73092 -1.45196 0.76454 0.11779
augment 21.84681 22.78219 22.09179 0.41661 -0.46783 -0.15310
Kinetic 930.01294 943.94417 932.96142 6.52550 -6.56816 -2.27191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5825504 -3.8155894 -3.6436536 -0.0889355 0.1056888 0.0712370
in kB -5.7398810 -6.1132508 -5.8377792 -0.1424904 0.1693323 0.1141343
external PRESSURE = -5.8969704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.178E+02 0.526E+01 -.125E+02 -.159E+02 -.410E+01 0.219E+00 -.199E+01 -.112E+01 0.218E-02 -.126E-02 -.421E-02
-.117E+03 -.199E+03 -.400E+02 0.136E+03 0.211E+03 0.658E+02 -.181E+02 -.116E+02 -.259E+02 -.728E-03 -.557E-02 0.159E-02
-.124E+02 0.166E+03 -.189E+03 0.744E+01 -.198E+03 0.195E+03 0.492E+01 0.322E+02 -.678E+01 -.119E-02 0.180E-02 0.556E-02
0.309E+02 0.160E+03 0.182E+03 -.526E+02 -.170E+03 -.204E+03 0.216E+02 0.960E+01 0.222E+02 -.160E-02 0.137E-02 -.131E-01
0.191E+03 0.102E+03 0.132E+03 -.198E+03 -.121E+03 -.161E+03 0.687E+01 0.193E+02 0.290E+02 -.265E-02 0.148E-02 -.516E-02
0.955E+00 -.154E+03 0.160E+03 -.201E+01 0.158E+03 -.166E+03 0.102E+01 -.387E+01 0.573E+01 0.339E-02 -.791E-03 -.222E-03
-.799E+02 -.872E+02 -.186E+03 0.826E+02 0.917E+02 0.191E+03 -.266E+01 -.439E+01 -.481E+01 -.248E-03 -.424E-02 -.214E-02
-.187E+03 0.110E+03 0.406E+02 0.194E+03 -.113E+03 -.402E+02 -.695E+01 0.276E+01 -.387E+00 -.401E-02 0.592E-02 -.504E-02
0.190E+03 -.499E+02 -.857E+02 -.195E+03 0.521E+02 0.896E+02 0.519E+01 -.218E+01 -.390E+01 0.182E-02 -.910E-03 -.406E-02
-.206E+02 -.747E+02 0.965E+01 0.224E+02 0.801E+02 -.887E+01 -.177E+01 -.538E+01 -.762E+00 0.551E-03 0.208E-03 -.277E-03
0.612E+02 -.295E+02 0.400E+02 -.666E+02 0.297E+02 -.413E+02 0.546E+01 -.166E+00 0.133E+01 -.373E-03 -.175E-03 -.215E-03
-.340E+02 -.629E+00 0.698E+02 0.367E+02 -.158E+01 -.740E+02 -.281E+01 0.220E+01 0.428E+01 0.611E-03 -.566E-03 -.150E-03
0.289E+02 -.606E+02 -.411E+02 -.324E+02 0.649E+02 0.420E+02 0.349E+01 -.429E+01 -.923E+00 0.408E-03 -.845E-03 -.324E-03
-.699E+02 -.348E+02 -.132E+02 0.749E+02 0.370E+02 0.115E+02 -.494E+01 -.214E+01 0.162E+01 -.598E-03 -.793E-03 -.222E-03
-.174E+02 0.233E+02 -.718E+02 0.181E+02 -.261E+02 0.767E+02 -.721E+00 0.282E+01 -.490E+01 -.154E-03 -.195E-03 -.530E-03
-.649E+02 -.254E+02 0.339E+02 0.684E+02 0.293E+02 -.360E+02 -.345E+01 -.392E+01 0.211E+01 -.745E-03 0.295E-03 -.687E-03
-.275E+02 0.652E+02 0.404E+02 0.280E+02 -.700E+02 -.435E+02 -.454E+00 0.481E+01 0.310E+01 -.632E-03 0.260E-03 -.105E-02
-.458E+02 0.361E+02 -.512E+02 0.472E+02 -.372E+02 0.566E+02 -.143E+01 0.113E+01 -.538E+01 -.158E-03 0.690E-03 -.235E-03
0.167E+02 -.587E+02 -.469E+02 -.150E+02 0.630E+02 0.499E+02 -.173E+01 -.432E+01 -.303E+01 0.119E-03 -.429E-03 -.647E-03
0.463E+02 0.412E+02 -.497E+02 -.482E+02 -.451E+02 0.532E+02 0.196E+01 0.396E+01 -.349E+01 0.555E-04 -.817E-04 -.745E-03
0.661E+02 -.258E+02 0.278E+02 -.703E+02 0.276E+02 -.311E+02 0.427E+01 -.177E+01 0.325E+01 0.413E-03 -.140E-03 -.561E-03
0.232E+02 0.461E+02 0.210E+02 -.232E+02 -.461E+02 -.210E+02 0.649E-01 -.188E-01 0.215E-01 0.360E-03 0.837E-03 -.120E-02
-----------------------------------------------------------------------------------------------
-.101E+02 -.328E+02 -.113E+02 0.121E-12 0.497E-13 0.000E+00 0.101E+02 0.328E+02 0.113E+02 -.318E-02 -.313E-02 -.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11147 6.41093 4.84405 0.001679 -0.004028 0.040482
5.68353 7.91237 4.50422 0.039105 0.038154 -0.023069
5.55239 6.10523 6.38828 -0.027408 -0.029977 -0.015722
5.75500 5.25499 3.84024 -0.045214 -0.026239 -0.018942
3.50918 6.25927 4.57344 -0.020786 -0.002772 -0.009464
5.45198 8.63739 3.29250 -0.026607 0.007134 -0.015225
6.06998 7.02526 7.34818 0.042302 0.048407 0.039156
7.12288 4.82691 3.93820 0.017631 0.003264 -0.018854
2.49613 6.80619 5.41745 -0.053884 0.030895 -0.005011
5.79715 9.66905 3.44331 0.018985 0.013628 0.020048
4.37999 8.66097 3.03773 0.004053 -0.025970 -0.012461
6.01098 8.19354 2.45092 -0.024166 -0.008422 0.035861
5.37611 7.86317 7.52274 -0.001770 0.002315 -0.011153
7.04002 7.43722 7.02637 -0.020960 -0.002881 -0.018119
6.20851 6.47929 8.29101 -0.002314 -0.025174 0.021632
7.79002 5.59942 3.52753 0.020116 0.014079 -0.007174
7.21182 3.90929 3.34188 0.021230 -0.011574 -0.000524
7.39721 4.61532 4.98247 0.006479 -0.012795 0.000895
2.85781 7.66171 6.01409 -0.008161 -0.012781 -0.013390
2.11429 6.03233 6.10235 0.043020 -0.004549 0.003714
1.66650 7.15263 4.78278 0.020154 0.002132 -0.005932
4.78076 3.78518 3.44611 -0.003483 0.007154 0.013250
-----------------------------------------------------------------------------------
total drift: -0.003050 -0.010778 0.015262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0617114985 eV
energy without entropy= -116.0053394323 energy(sigma->0) = -116.04292081
d Force = 0.4039314E-03[ 0.210E-03, 0.598E-03] d Energy = 0.4405608E-03-0.366E-04
d Force =-0.1453838E+01[-0.144E+01,-0.147E+01] d Ewald =-0.1453841E+01 0.326E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1851453E-02 (-0.1426706E+00)
number of electron 57.0000006 magnetization
augmentation part 3.0728232 magnetization
free energy = -0.116059863269E+03 energy without entropy= -0.116003488302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1632525E-02 (-0.2268854E-02)
number of electron 57.0000006 magnetization
augmentation part 3.0754733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
1.1615
free energy = -0.116061495794E+03 energy without entropy= -0.116005120656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1790412E-03 (-0.8467594E-04)
number of electron 57.0000006 magnetization
augmentation part 3.0746511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
0.9446 2.3531
free energy = -0.116061316753E+03 energy without entropy= -0.116004941949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1369283E-04 (-0.4660999E-04)
number of electron 57.0000006 magnetization
augmentation part 3.0738438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
2.3781 0.9536 0.9536
free energy = -0.116061303060E+03 energy without entropy= -0.116004928476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1020944E-04 (-0.9517910E-05)
number of electron 57.0000006 magnetization
augmentation part 3.0742785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.4532 1.0845 1.0845 0.7826
free energy = -0.116061292850E+03 energy without entropy= -0.116004918159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 178( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1709281E-05 (-0.2421244E-05)
number of electron 57.0000006 magnetization
augmentation part 3.0742785 magnetization
free energy = -0.116061294560E+03 energy without entropy= -0.116004919859E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6007 2 -79.7915 3 -79.7695 4 -80.2686 5 -79.7204
6 -58.8729 7 -58.8799 8 -58.9492 9 -58.9297 10 -41.1188
11 -41.1212 12 -41.1331 13 -41.1498 14 -41.0946 15 -41.1489
16 -41.2805 17 -41.1725 18 -41.2029 19 -41.2737 20 -41.1001
21 -41.1468 22 -39.1723
E-fermi : -2.9303 XC(G=0): -2.5234 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2461 2.00000
2 -24.4794 2.00000
3 -24.2877 2.00000
4 -24.2144 2.00000
5 -16.6997 2.00000
6 -16.1193 2.00000
7 -16.0087 2.00000
8 -15.8907 2.00000
9 -12.6037 2.00000
10 -11.4140 2.00000
11 -11.2351 2.00000
12 -11.2151 2.00000
13 -10.3499 2.00000
14 -10.2564 2.00000
15 -10.1177 2.00000
16 -10.0784 2.00000
17 -10.0216 2.00000
18 -9.8055 2.00000
19 -9.6992 2.00000
20 -9.6239 2.00000
21 -7.5961 2.00000
22 -7.1292 2.00000
23 -6.8605 2.00000
24 -6.5786 2.00000
25 -6.4308 2.00000
26 -6.2444 2.00000
27 -6.0434 2.00000
28 -5.6972 2.00000
29 -2.9263 0.96620
30 -0.2217 -0.00000
31 0.7054 -0.00000
32 0.8659 -0.00000
33 1.0213 -0.00000
34 1.0639 -0.00000
35 1.1949 -0.00000
36 1.2685 -0.00000
37 1.8823 -0.00000
38 1.9080 -0.00000
39 2.0825 -0.00000
40 2.1517 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2465 2.00000
2 -24.4799 2.00000
3 -24.2881 2.00000
4 -24.2149 2.00000
5 -16.6993 2.00000
6 -16.1193 2.00000
7 -16.0090 2.00000
8 -15.8923 2.00000
9 -12.6032 2.00000
10 -11.4138 2.00000
11 -11.2355 2.00000
12 -11.2149 2.00000
13 -10.3521 2.00000
14 -10.2571 2.00000
15 -10.1187 2.00000
16 -10.0785 2.00000
17 -10.0203 2.00000
18 -9.8056 2.00000
19 -9.7030 2.00000
20 -9.6241 2.00000
21 -7.5984 2.00000
22 -7.1273 2.00000
23 -6.8601 2.00000
24 -6.5791 2.00000
25 -6.4331 2.00000
26 -6.2448 2.00000
27 -6.0441 2.00000
28 -5.7004 2.00000
29 -2.9281 0.98111
30 0.0230 -0.00000
31 0.2364 -0.00000
32 0.7869 -0.00000
33 1.0905 -0.00000
34 1.3413 -0.00000
35 1.3768 -0.00000
36 1.4299 -0.00000
37 1.6259 -0.00000
38 1.6546 -0.00000
39 1.8121 -0.00000
40 2.1719 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2465 2.00000
2 -24.4798 2.00000
3 -24.2881 2.00000
4 -24.2150 2.00000
5 -16.6998 2.00000
6 -16.1198 2.00000
7 -16.0090 2.00000
8 -15.8910 2.00000
9 -12.6041 2.00000
10 -11.4147 2.00000
11 -11.2356 2.00000
12 -11.2154 2.00000
13 -10.3489 2.00000
14 -10.2563 2.00000
15 -10.1205 2.00000
16 -10.0790 2.00000
17 -10.0220 2.00000
18 -9.8065 2.00000
19 -9.6998 2.00000
20 -9.6243 2.00000
21 -7.5961 2.00000
22 -7.1306 2.00000
23 -6.8616 2.00000
24 -6.5795 2.00000
25 -6.4303 2.00000
26 -6.2431 2.00000
27 -6.0444 2.00000
28 -5.6982 2.00000
29 -2.9333 1.02538
30 -0.0744 -0.00000
31 0.3535 -0.00000
32 0.8797 -0.00000
33 0.9399 -0.00000
34 1.2059 -0.00000
35 1.2168 -0.00000
36 1.4847 -0.00000
37 1.5991 -0.00000
38 1.7035 -0.00000
39 1.9827 -0.00000
40 2.3000 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2464 2.00000
2 -24.4798 2.00000
3 -24.2882 2.00000
4 -24.2150 2.00000
5 -16.6998 2.00000
6 -16.1191 2.00000
7 -16.0097 2.00000
8 -15.8910 2.00000
9 -12.6034 2.00000
10 -11.4143 2.00000
11 -11.2361 2.00000
12 -11.2170 2.00000
13 -10.3504 2.00000
14 -10.2580 2.00000
15 -10.1151 2.00000
16 -10.0795 2.00000
17 -10.0220 2.00000
18 -9.8063 2.00000
19 -9.6996 2.00000
20 -9.6249 2.00000
21 -7.5967 2.00000
22 -7.1298 2.00000
23 -6.8618 2.00000
24 -6.5798 2.00000
25 -6.4321 2.00000
26 -6.2440 2.00000
27 -6.0447 2.00000
28 -5.6977 2.00000
29 -2.9265 0.96769
30 -0.0043 -0.00000
31 0.1497 -0.00000
32 0.8716 -0.00000
33 1.1843 -0.00000
34 1.2298 -0.00000
35 1.3365 -0.00000
36 1.4430 -0.00000
37 1.5010 -0.00000
38 1.7416 -0.00000
39 1.8308 -0.00000
40 2.2155 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2464 2.00000
2 -24.4798 2.00000
3 -24.2882 2.00000
4 -24.2149 2.00000
5 -16.6992 2.00000
6 -16.1195 2.00000
7 -16.0090 2.00000
8 -15.8923 2.00000
9 -12.6032 2.00000
10 -11.4140 2.00000
11 -11.2356 2.00000
12 -11.2147 2.00000
13 -10.3506 2.00000
14 -10.2563 2.00000
15 -10.1209 2.00000
16 -10.0785 2.00000
17 -10.0201 2.00000
18 -9.8060 2.00000
19 -9.7031 2.00000
20 -9.6239 2.00000
21 -7.5976 2.00000
22 -7.1282 2.00000
23 -6.8601 2.00000
24 -6.5791 2.00000
25 -6.4321 2.00000
26 -6.2424 2.00000
27 -6.0445 2.00000
28 -5.7003 2.00000
29 -2.9344 1.03436
30 0.1970 -0.00000
31 0.2929 -0.00000
32 0.5959 -0.00000
33 0.7994 -0.00000
34 1.1106 -0.00000
35 1.3152 -0.00000
36 1.4594 -0.00000
37 1.6163 -0.00000
38 1.8714 -0.00000
39 1.9580 -0.00000
40 2.1029 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2465 2.00000
2 -24.4798 2.00000
3 -24.2881 2.00000
4 -24.2149 2.00000
5 -16.6996 2.00000
6 -16.1194 2.00000
7 -16.0097 2.00000
8 -15.8910 2.00000
9 -12.6034 2.00000
10 -11.4147 2.00000
11 -11.2361 2.00000
12 -11.2166 2.00000
13 -10.3488 2.00000
14 -10.2573 2.00000
15 -10.1175 2.00000
16 -10.0795 2.00000
17 -10.0220 2.00000
18 -9.8069 2.00000
19 -9.6996 2.00000
20 -9.6243 2.00000
21 -7.5960 2.00000
22 -7.1305 2.00000
23 -6.8619 2.00000
24 -6.5799 2.00000
25 -6.4306 2.00000
26 -6.2414 2.00000
27 -6.0447 2.00000
28 -5.6976 2.00000
29 -2.9327 1.02071
30 0.1376 -0.00000
31 0.2508 -0.00000
32 0.6074 -0.00000
33 0.7580 -0.00000
34 1.0853 -0.00000
35 1.4212 -0.00000
36 1.5411 -0.00000
37 1.7541 -0.00000
38 1.7892 -0.00000
39 1.9482 -0.00000
40 2.1439 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2465 2.00000
2 -24.4798 2.00000
3 -24.2881 2.00000
4 -24.2149 2.00000
5 -16.6991 2.00000
6 -16.1188 2.00000
7 -16.0098 2.00000
8 -15.8923 2.00000
9 -12.6024 2.00000
10 -11.4133 2.00000
11 -11.2362 2.00000
12 -11.2163 2.00000
13 -10.3520 2.00000
14 -10.2580 2.00000
15 -10.1156 2.00000
16 -10.0789 2.00000
17 -10.0204 2.00000
18 -9.8059 2.00000
19 -9.7029 2.00000
20 -9.6245 2.00000
21 -7.5984 2.00000
22 -7.1269 2.00000
23 -6.8601 2.00000
24 -6.5797 2.00000
25 -6.4335 2.00000
26 -6.2435 2.00000
27 -6.0444 2.00000
28 -5.6998 2.00000
29 -2.9277 0.97794
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31 0.2994 -0.00000
32 0.4862 -0.00000
33 0.6953 -0.00000
34 1.0917 -0.00000
35 1.4262 -0.00000
36 1.6215 -0.00000
37 1.7801 -0.00000
38 1.8447 -0.00000
39 1.9998 -0.00000
40 2.2104 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2462 2.00000
2 -24.4795 2.00000
3 -24.2877 2.00000
4 -24.2145 2.00000
5 -16.6988 2.00000
6 -16.1189 2.00000
7 -16.0095 2.00000
8 -15.8921 2.00000
9 -12.6022 2.00000
10 -11.4133 2.00000
11 -11.2359 2.00000
12 -11.2156 2.00000
13 -10.3502 2.00000
14 -10.2571 2.00000
15 -10.1174 2.00000
16 -10.0786 2.00000
17 -10.0198 2.00000
18 -9.8060 2.00000
19 -9.7025 2.00000
20 -9.6238 2.00000
21 -7.5972 2.00000
22 -7.1271 2.00000
23 -6.8598 2.00000
24 -6.5790 2.00000
25 -6.4315 2.00000
26 -6.2402 2.00000
27 -6.0439 2.00000
28 -5.6989 2.00000
29 -2.9334 1.02662
30 0.4108 -0.00000
31 0.4145 -0.00000
32 0.5011 -0.00000
33 0.7185 -0.00000
34 0.9088 -0.00000
35 0.9685 -0.00000
36 1.2253 -0.00000
37 1.3768 -0.00000
38 2.0827 -0.00000
39 2.2730 -0.00000
40 2.3247 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.006 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.008 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.006 -0.008 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.920 -6.870 0.010 0.066 -0.070 -0.010 -0.029 0.025
-6.870 3.837 0.033 -0.026 0.040 -0.003 0.014 -0.013
0.010 0.033 5.876 0.081 0.240 -1.931 -0.042 -0.106
0.066 -0.026 0.081 5.846 0.308 -0.042 -1.918 -0.133
-0.070 0.040 0.240 0.308 5.957 -0.105 -0.132 -1.938
-0.010 -0.003 -1.931 -0.042 -0.105 0.658 0.018 0.042
-0.029 0.014 -0.042 -1.918 -0.132 0.018 0.654 0.052
0.025 -0.013 -0.106 -0.133 -1.938 0.042 0.052 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 806.59164 365.38417 622.15675 -191.68151 86.08323 -40.15759
Hartree 1496.13321 1175.43020 1350.02834 -136.38742 51.79753 -41.04193
E(xc) -233.58857 -233.71236 -233.63243 -0.03274 0.19117 0.06601
Local -2920.89720 -2170.16479 -2591.81200 322.61580 -131.61330 83.35469
n-local -115.92383 -119.74965 -117.84272 -1.42568 0.77295 0.06185
augment 21.85204 22.78798 22.09544 0.40836 -0.46700 -0.14249
Kinetic 930.20222 944.21213 933.10631 6.43463 -6.58868 -2.11069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3829559 -3.5647921 -3.6527699 -0.0685686 0.1759097 0.0298533
in kB -5.4200952 -5.7114291 -5.8523852 -0.1098591 0.2818386 0.0478304
external PRESSURE = -5.6613032 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.188E+02 0.505E+01 -.124E+02 -.167E+02 -.393E+01 0.240E+00 -.210E+01 -.960E+00 0.177E-02 0.136E-02 -.414E-02
-.117E+03 -.200E+03 -.405E+02 0.135E+03 0.212E+03 0.664E+02 -.179E+02 -.117E+02 -.260E+02 -.719E-03 -.503E-02 -.398E-02
-.111E+02 0.166E+03 -.188E+03 0.586E+01 -.199E+03 0.195E+03 0.520E+01 0.321E+02 -.672E+01 -.102E-02 0.170E-03 0.658E-03
0.317E+02 0.160E+03 0.182E+03 -.535E+02 -.170E+03 -.205E+03 0.217E+02 0.968E+01 0.224E+02 0.197E-02 0.189E-02 -.140E-01
0.191E+03 0.102E+03 0.133E+03 -.197E+03 -.121E+03 -.162E+03 0.687E+01 0.193E+02 0.291E+02 -.124E-02 0.136E-02 -.748E-02
0.235E+00 -.154E+03 0.160E+03 -.126E+01 0.158E+03 -.166E+03 0.983E+00 -.389E+01 0.573E+01 0.397E-02 -.102E-02 -.119E-02
-.805E+02 -.873E+02 -.186E+03 0.833E+02 0.918E+02 0.191E+03 -.266E+01 -.439E+01 -.482E+01 0.878E-03 -.388E-02 -.144E-02
-.188E+03 0.110E+03 0.407E+02 0.195E+03 -.113E+03 -.404E+02 -.696E+01 0.274E+01 -.420E+00 0.355E-02 0.375E-02 -.572E-02
0.190E+03 -.502E+02 -.861E+02 -.195E+03 0.525E+02 0.900E+02 0.515E+01 -.220E+01 -.395E+01 0.155E-02 -.986E-03 -.519E-02
-.205E+02 -.749E+02 0.956E+01 0.223E+02 0.803E+02 -.875E+01 -.176E+01 -.541E+01 -.772E+00 0.436E-03 -.397E-03 -.658E-03
0.610E+02 -.295E+02 0.403E+02 -.664E+02 0.296E+02 -.416E+02 0.545E+01 -.164E+00 0.135E+01 0.401E-03 -.214E-03 -.294E-03
-.344E+02 -.715E+00 0.696E+02 0.371E+02 -.147E+01 -.738E+02 -.284E+01 0.220E+01 0.425E+01 0.418E-03 -.388E-03 0.393E-03
0.288E+02 -.606E+02 -.414E+02 -.324E+02 0.650E+02 0.424E+02 0.350E+01 -.431E+01 -.954E+00 0.377E-03 -.603E-03 -.115E-03
-.700E+02 -.348E+02 -.130E+02 0.750E+02 0.370E+02 0.113E+02 -.493E+01 -.213E+01 0.165E+01 -.252E-03 -.789E-03 -.447E-03
-.178E+02 0.234E+02 -.719E+02 0.185E+02 -.263E+02 0.769E+02 -.752E+00 0.284E+01 -.491E+01 0.497E-04 -.461E-03 0.874E-04
-.649E+02 -.257E+02 0.336E+02 0.683E+02 0.296E+02 -.356E+02 -.344E+01 -.395E+01 0.207E+01 -.707E-03 -.863E-04 -.760E-03
-.279E+02 0.649E+02 0.409E+02 0.284E+02 -.696E+02 -.440E+02 -.488E+00 0.477E+01 0.314E+01 -.212E-03 0.371E-03 -.126E-02
-.457E+02 0.364E+02 -.511E+02 0.472E+02 -.376E+02 0.565E+02 -.143E+01 0.116E+01 -.538E+01 0.791E-04 0.687E-03 -.962E-03
0.168E+02 -.593E+02 -.464E+02 -.151E+02 0.637E+02 0.495E+02 -.171E+01 -.438E+01 -.300E+01 0.117E-03 -.410E-03 -.983E-03
0.461E+02 0.410E+02 -.502E+02 -.480E+02 -.450E+02 0.537E+02 0.194E+01 0.394E+01 -.353E+01 -.176E-04 -.183E-03 -.933E-03
0.663E+02 -.252E+02 0.278E+02 -.705E+02 0.269E+02 -.310E+02 0.428E+01 -.171E+01 0.324E+01 0.249E-03 -.251E-03 -.958E-03
0.231E+02 0.464E+02 0.203E+02 -.232E+02 -.464E+02 -.204E+02 0.652E-01 -.173E-01 0.231E-01 -.735E-04 -.588E-04 -.202E-02
-----------------------------------------------------------------------------------------------
-.105E+02 -.324E+02 -.115E+02 -.178E-13 -.142E-13 -.163E-12 0.105E+02 0.324E+02 0.115E+02 0.116E-01 -.516E-02 -.514E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10930 6.40901 4.84212 -0.012866 0.001081 0.155814
5.68114 7.91075 4.50818 0.052730 0.078712 -0.058503
5.54775 6.10468 6.39045 -0.089905 -0.096246 -0.160316
5.75238 5.25596 3.83562 -0.083399 -0.013328 -0.005206
3.50664 6.26055 4.57286 0.042183 -0.040250 -0.052538
5.45593 8.63669 3.29473 -0.038460 -0.056049 -0.025920
6.06943 7.02131 7.34733 0.092704 0.072227 0.020037
7.12027 4.83378 3.93448 0.081593 -0.013000 -0.061243
2.49635 6.80686 5.41639 -0.148136 0.026949 -0.036182
5.79766 9.66776 3.44696 0.041529 0.051351 0.032851
4.38468 8.65960 3.03497 0.018989 -0.033291 -0.016614
6.02113 8.19222 2.45640 -0.045934 0.008615 0.053976
5.37778 7.85780 7.52695 -0.032206 0.047646 -0.002127
7.03768 7.43249 7.02011 -0.009718 0.013038 -0.009185
6.21310 6.47495 8.28717 0.007436 -0.052219 0.073506
7.78520 5.61288 3.53096 0.012957 0.001462 0.001416
7.21595 3.92127 3.33009 0.021316 0.003313 0.018341
7.39344 4.61596 4.97755 0.009275 -0.018778 0.006262
2.85388 7.66892 6.00310 0.008038 0.022304 0.017154
2.12043 6.03606 6.10749 0.042069 -0.007621 0.020169
1.66141 7.14237 4.78105 0.035967 0.001095 0.017060
4.78219 3.77578 3.47091 -0.006162 0.002988 0.011249
-----------------------------------------------------------------------------------
total drift: -0.004686 -0.009659 0.014815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0612945596 eV
energy without entropy= -116.0049198588 energy(sigma->0) = -116.04250299
d Force =-0.4261729E-03[-0.127E-02, 0.420E-03] d Energy =-0.4169389E-03-0.923E-05
d Force =-0.2839748E+01[-0.279E+01,-0.289E+01] d Ewald =-0.2839769E+01 0.210E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3294312E-03 (-0.8062496E-01)
number of electron 57.0000015 magnetization
augmentation part 3.0744285 magnetization
free energy = -0.116060963419E+03 energy without entropy= -0.116004590804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9029888E-03 (-0.1253671E-02)
number of electron 57.0000015 magnetization
augmentation part 3.0728138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
1.1826
free energy = -0.116061866408E+03 energy without entropy= -0.116005494034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.9277371E-04 (-0.4549977E-04)
number of electron 57.0000015 magnetization
augmentation part 3.0732537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
0.9586 2.3450
free energy = -0.116061773634E+03 energy without entropy= -0.116005401004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4175864E-05 (-0.2456314E-04)
number of electron 57.0000015 magnetization
augmentation part 3.0737795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
2.3769 0.9633 0.9633
free energy = -0.116061777810E+03 energy without entropy= -0.116005405004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 179( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2905683E-05 (-0.4605283E-05)
number of electron 57.0000015 magnetization
augmentation part 3.0737795 magnetization
free energy = -0.116061774904E+03 energy without entropy= -0.116005402167E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5962 2 -79.7905 3 -79.7782 4 -80.2515 5 -79.7167
6 -58.8695 7 -58.8940 8 -58.9439 9 -58.9350 10 -41.1081
11 -41.1208 12 -41.1362 13 -41.1483 14 -41.1019 15 -41.1465
16 -41.2840 17 -41.1746 18 -41.1986 19 -41.2673 20 -41.1013
21 -41.1585 22 -39.1697
E-fermi : -2.9273 XC(G=0): -2.5370 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2353 2.00000
2 -24.4620 2.00000
3 -24.2771 2.00000
4 -24.2148 2.00000
5 -16.6981 2.00000
6 -16.1184 2.00000
7 -16.0107 2.00000
8 -15.8913 2.00000
9 -12.5996 2.00000
10 -11.4088 2.00000
11 -11.2325 2.00000
12 -11.2095 2.00000
13 -10.3414 2.00000
14 -10.2503 2.00000
15 -10.1144 2.00000
16 -10.0741 2.00000
17 -10.0187 2.00000
18 -9.8013 2.00000
19 -9.6938 2.00000
20 -9.6223 2.00000
21 -7.5933 2.00000
22 -7.1328 2.00000
23 -6.8594 2.00000
24 -6.5923 2.00000
25 -6.4245 2.00000
26 -6.2410 2.00000
27 -6.0488 2.00000
28 -5.6976 2.00000
29 -2.9233 0.96552
30 -0.2314 -0.00000
31 0.7005 -0.00000
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33 1.0128 -0.00000
34 1.0557 -0.00000
35 1.1923 -0.00000
36 1.2559 -0.00000
37 1.8736 -0.00000
38 1.8947 -0.00000
39 2.0790 -0.00000
40 2.1467 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4624 2.00000
3 -24.2776 2.00000
4 -24.2153 2.00000
5 -16.6977 2.00000
6 -16.1184 2.00000
7 -16.0110 2.00000
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9 -12.5990 2.00000
10 -11.4086 2.00000
11 -11.2330 2.00000
12 -11.2092 2.00000
13 -10.3437 2.00000
14 -10.2511 2.00000
15 -10.1154 2.00000
16 -10.0742 2.00000
17 -10.0174 2.00000
18 -9.8014 2.00000
19 -9.6976 2.00000
20 -9.6225 2.00000
21 -7.5956 2.00000
22 -7.1309 2.00000
23 -6.8591 2.00000
24 -6.5928 2.00000
25 -6.4268 2.00000
26 -6.2415 2.00000
27 -6.0495 2.00000
28 -5.7008 2.00000
29 -2.9250 0.98047
30 0.0162 -0.00000
31 0.2250 -0.00000
32 0.7820 -0.00000
33 1.0805 -0.00000
34 1.3376 -0.00000
35 1.3683 -0.00000
36 1.4229 -0.00000
37 1.6121 -0.00000
38 1.6468 -0.00000
39 1.7982 -0.00000
40 2.1594 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4624 2.00000
3 -24.2775 2.00000
4 -24.2154 2.00000
5 -16.6982 2.00000
6 -16.1189 2.00000
7 -16.0110 2.00000
8 -15.8916 2.00000
9 -12.5999 2.00000
10 -11.4095 2.00000
11 -11.2330 2.00000
12 -11.2097 2.00000
13 -10.3405 2.00000
14 -10.2502 2.00000
15 -10.1173 2.00000
16 -10.0748 2.00000
17 -10.0191 2.00000
18 -9.8022 2.00000
19 -9.6945 2.00000
20 -9.6226 2.00000
21 -7.5933 2.00000
22 -7.1342 2.00000
23 -6.8605 2.00000
24 -6.5932 2.00000
25 -6.4243 2.00000
26 -6.2397 2.00000
27 -6.0497 2.00000
28 -5.6986 2.00000
29 -2.9304 1.02593
30 -0.0824 -0.00000
31 0.3433 -0.00000
32 0.8698 -0.00000
33 0.9327 -0.00000
34 1.2005 -0.00000
35 1.2145 -0.00000
36 1.4766 -0.00000
37 1.5913 -0.00000
38 1.6967 -0.00000
39 1.9709 -0.00000
40 2.2900 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4624 2.00000
3 -24.2776 2.00000
4 -24.2154 2.00000
5 -16.6982 2.00000
6 -16.1182 2.00000
7 -16.0117 2.00000
8 -15.8915 2.00000
9 -12.5992 2.00000
10 -11.4091 2.00000
11 -11.2339 2.00000
12 -11.2108 2.00000
13 -10.3419 2.00000
14 -10.2520 2.00000
15 -10.1117 2.00000
16 -10.0752 2.00000
17 -10.0191 2.00000
18 -9.8020 2.00000
19 -9.6942 2.00000
20 -9.6233 2.00000
21 -7.5940 2.00000
22 -7.1333 2.00000
23 -6.8608 2.00000
24 -6.5935 2.00000
25 -6.4258 2.00000
26 -6.2407 2.00000
27 -6.0501 2.00000
28 -5.6981 2.00000
29 -2.9235 0.96709
30 -0.0179 -0.00000
31 0.1471 -0.00000
32 0.8647 -0.00000
33 1.1795 -0.00000
34 1.2220 -0.00000
35 1.3319 -0.00000
36 1.4309 -0.00000
37 1.4919 -0.00000
38 1.7222 -0.00000
39 1.8328 -0.00000
40 2.2067 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4624 2.00000
3 -24.2776 2.00000
4 -24.2153 2.00000
5 -16.6976 2.00000
6 -16.1186 2.00000
7 -16.0110 2.00000
8 -15.8929 2.00000
9 -12.5991 2.00000
10 -11.4088 2.00000
11 -11.2331 2.00000
12 -11.2089 2.00000
13 -10.3422 2.00000
14 -10.2502 2.00000
15 -10.1177 2.00000
16 -10.0742 2.00000
17 -10.0172 2.00000
18 -9.8017 2.00000
19 -9.6978 2.00000
20 -9.6222 2.00000
21 -7.5948 2.00000
22 -7.1318 2.00000
23 -6.8590 2.00000
24 -6.5928 2.00000
25 -6.4260 2.00000
26 -6.2389 2.00000
27 -6.0498 2.00000
28 -5.7007 2.00000
29 -2.9315 1.03498
30 0.1925 -0.00000
31 0.2849 -0.00000
32 0.5828 -0.00000
33 0.7883 -0.00000
34 1.1025 -0.00000
35 1.3054 -0.00000
36 1.4542 -0.00000
37 1.6177 -0.00000
38 1.8635 -0.00000
39 1.9387 -0.00000
40 2.0905 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4623 2.00000
3 -24.2775 2.00000
4 -24.2153 2.00000
5 -16.6980 2.00000
6 -16.1184 2.00000
7 -16.0116 2.00000
8 -15.8915 2.00000
9 -12.5992 2.00000
10 -11.4095 2.00000
11 -11.2339 2.00000
12 -11.2105 2.00000
13 -10.3404 2.00000
14 -10.2513 2.00000
15 -10.1142 2.00000
16 -10.0752 2.00000
17 -10.0190 2.00000
18 -9.8026 2.00000
19 -9.6943 2.00000
20 -9.6227 2.00000
21 -7.5932 2.00000
22 -7.1340 2.00000
23 -6.8608 2.00000
24 -6.5936 2.00000
25 -6.4245 2.00000
26 -6.2379 2.00000
27 -6.0501 2.00000
28 -5.6979 2.00000
29 -2.9299 1.02130
30 0.1273 -0.00000
31 0.2468 -0.00000
32 0.5907 -0.00000
33 0.7570 -0.00000
34 1.0774 -0.00000
35 1.4187 -0.00000
36 1.5295 -0.00000
37 1.7439 -0.00000
38 1.7854 -0.00000
39 1.9356 -0.00000
40 2.1337 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4624 2.00000
3 -24.2775 2.00000
4 -24.2153 2.00000
5 -16.6975 2.00000
6 -16.1179 2.00000
7 -16.0117 2.00000
8 -15.8928 2.00000
9 -12.5983 2.00000
10 -11.4081 2.00000
11 -11.2341 2.00000
12 -11.2101 2.00000
13 -10.3436 2.00000
14 -10.2521 2.00000
15 -10.1123 2.00000
16 -10.0746 2.00000
17 -10.0175 2.00000
18 -9.8017 2.00000
19 -9.6975 2.00000
20 -9.6228 2.00000
21 -7.5957 2.00000
22 -7.1305 2.00000
23 -6.8591 2.00000
24 -6.5934 2.00000
25 -6.4271 2.00000
26 -6.2401 2.00000
27 -6.0498 2.00000
28 -5.7002 2.00000
29 -2.9247 0.97743
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31 0.2885 -0.00000
32 0.4767 -0.00000
33 0.6837 -0.00000
34 1.0863 -0.00000
35 1.4194 -0.00000
36 1.6124 -0.00000
37 1.7787 -0.00000
38 1.8329 -0.00000
39 1.9917 -0.00000
40 2.1970 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2354 2.00000
2 -24.4621 2.00000
3 -24.2771 2.00000
4 -24.2149 2.00000
5 -16.6972 2.00000
6 -16.1179 2.00000
7 -16.0115 2.00000
8 -15.8926 2.00000
9 -12.5980 2.00000
10 -11.4081 2.00000
11 -11.2337 2.00000
12 -11.2095 2.00000
13 -10.3418 2.00000
14 -10.2511 2.00000
15 -10.1141 2.00000
16 -10.0743 2.00000
17 -10.0169 2.00000
18 -9.8017 2.00000
19 -9.6972 2.00000
20 -9.6221 2.00000
21 -7.5945 2.00000
22 -7.1306 2.00000
23 -6.8587 2.00000
24 -6.5927 2.00000
25 -6.4253 2.00000
26 -6.2368 2.00000
27 -6.0492 2.00000
28 -5.6993 2.00000
29 -2.9306 1.02729
30 0.4035 -0.00000
31 0.4123 -0.00000
32 0.4949 -0.00000
33 0.7043 -0.00000
34 0.8957 -0.00000
35 0.9562 -0.00000
36 1.2199 -0.00000
37 1.3637 -0.00000
38 2.0775 -0.00000
39 2.2670 -0.00000
40 2.3220 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.008 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.008 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.934 -6.878 -0.006 0.090 -0.062 -0.003 -0.039 0.022
-6.878 3.842 0.043 -0.040 0.035 -0.007 0.019 -0.011
-0.006 0.043 5.872 0.067 0.239 -1.930 -0.036 -0.105
0.090 -0.040 0.067 5.866 0.320 -0.036 -1.925 -0.137
-0.062 0.035 0.239 0.320 5.958 -0.105 -0.137 -1.939
-0.003 -0.007 -1.930 -0.036 -0.105 0.658 0.016 0.042
-0.039 0.019 -0.036 -1.925 -0.137 0.016 0.656 0.054
0.022 -0.011 -0.105 -0.137 -1.939 0.042 0.054 0.659
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 804.37667 366.18741 621.44173 -193.27016 85.98042 -38.45394
Hartree 1494.44546 1176.15394 1349.06547 -137.45769 52.21004 -40.16951
E(xc) -233.56626 -233.68886 -233.61063 -0.03438 0.19320 0.06867
Local -2917.05693 -2171.72284 -2590.10963 325.20617 -131.98947 80.89357
n-local -115.88266 -119.71390 -117.76336 -1.44372 0.76605 0.10391
augment 21.85023 22.78569 22.09477 0.41439 -0.46758 -0.15052
Kinetic 930.07645 944.02563 933.01576 6.50149 -6.57515 -2.23002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5095243 -3.7254022 -3.6183623 -0.0839095 0.1175201 0.0621592
in kB -5.6228803 -5.9687549 -5.7972581 -0.1344379 0.1882880 0.0995901
external PRESSURE = -5.7962978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.181E+02 0.520E+01 -.125E+02 -.161E+02 -.406E+01 0.227E+00 -.202E+01 -.108E+01 -.222E-02 0.480E-03 0.278E-02
-.117E+03 -.200E+03 -.401E+02 0.135E+03 0.211E+03 0.660E+02 -.180E+02 -.116E+02 -.259E+02 0.207E-02 0.762E-02 -.649E-02
-.121E+02 0.166E+03 -.189E+03 0.704E+01 -.198E+03 0.195E+03 0.499E+01 0.322E+02 -.676E+01 0.305E-02 -.282E-02 -.903E-02
0.311E+02 0.160E+03 0.182E+03 -.528E+02 -.170E+03 -.204E+03 0.216E+02 0.962E+01 0.223E+02 0.301E-02 -.355E-02 0.138E-01
0.191E+03 0.102E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.687E+01 0.193E+02 0.290E+02 0.462E-02 -.331E-02 0.320E-02
0.784E+00 -.154E+03 0.160E+03 -.182E+01 0.158E+03 -.166E+03 0.101E+01 -.387E+01 0.573E+01 -.429E-02 0.788E-03 -.123E-02
-.800E+02 -.873E+02 -.186E+03 0.828E+02 0.917E+02 0.191E+03 -.266E+01 -.439E+01 -.482E+01 0.342E-03 0.499E-02 0.269E-02
-.187E+03 0.110E+03 0.406E+02 0.194E+03 -.113E+03 -.402E+02 -.695E+01 0.276E+01 -.398E+00 0.328E-02 -.788E-02 0.432E-02
0.190E+03 -.500E+02 -.858E+02 -.195E+03 0.522E+02 0.897E+02 0.518E+01 -.218E+01 -.391E+01 -.175E-02 0.424E-03 0.336E-02
-.206E+02 -.748E+02 0.963E+01 0.224E+02 0.802E+02 -.884E+01 -.177E+01 -.539E+01 -.764E+00 -.760E-03 -.445E-03 -.363E-04
0.611E+02 -.295E+02 0.400E+02 -.666E+02 0.297E+02 -.414E+02 0.545E+01 -.166E+00 0.134E+01 0.928E-03 0.166E-03 0.561E-04
-.340E+02 -.652E+00 0.697E+02 0.368E+02 -.155E+01 -.740E+02 -.282E+01 0.220E+01 0.427E+01 -.895E-03 0.710E-03 0.330E-03
0.289E+02 -.606E+02 -.412E+02 -.324E+02 0.649E+02 0.421E+02 0.349E+01 -.429E+01 -.931E+00 -.428E-03 0.938E-03 0.473E-03
-.700E+02 -.348E+02 -.131E+02 0.749E+02 0.370E+02 0.115E+02 -.494E+01 -.214E+01 0.163E+01 0.679E-03 0.887E-03 0.157E-03
-.175E+02 0.233E+02 -.718E+02 0.182E+02 -.262E+02 0.768E+02 -.728E+00 0.283E+01 -.490E+01 0.212E-03 0.582E-04 0.986E-03
-.649E+02 -.254E+02 0.338E+02 0.683E+02 0.294E+02 -.359E+02 -.345E+01 -.393E+01 0.210E+01 0.550E-03 -.630E-03 0.590E-03
-.276E+02 0.651E+02 0.405E+02 0.281E+02 -.699E+02 -.436E+02 -.463E+00 0.480E+01 0.311E+01 0.532E-03 0.752E-04 0.116E-02
-.458E+02 0.361E+02 -.512E+02 0.472E+02 -.373E+02 0.566E+02 -.143E+01 0.113E+01 -.538E+01 -.731E-04 -.898E-03 -.524E-03
0.167E+02 -.589E+02 -.468E+02 -.150E+02 0.632E+02 0.498E+02 -.172E+01 -.434E+01 -.302E+01 -.308E-04 0.469E-03 0.479E-03
0.462E+02 0.411E+02 -.498E+02 -.481E+02 -.451E+02 0.533E+02 0.196E+01 0.395E+01 -.350E+01 0.268E-04 -.131E-04 0.683E-03
0.661E+02 -.256E+02 0.278E+02 -.704E+02 0.274E+02 -.311E+02 0.427E+01 -.176E+01 0.324E+01 -.502E-03 -.228E-04 0.254E-03
0.231E+02 0.462E+02 0.208E+02 -.232E+02 -.462E+02 -.209E+02 0.650E-01 -.182E-01 0.213E-01 -.167E-03 -.798E-03 0.114E-02
-----------------------------------------------------------------------------------------------
-.102E+02 -.327E+02 -.114E+02 0.320E-13 0.782E-13 0.231E-12 0.102E+02 0.327E+02 0.114E+02 0.818E-02 -.277E-02 0.191E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11093 6.41045 4.84357 -0.002269 -0.001600 0.071170
5.68294 7.91197 4.50520 0.042604 0.046869 -0.031618
5.55124 6.10510 6.38881 -0.042493 -0.045677 -0.051572
5.75435 5.25523 3.83909 -0.050861 -0.022486 -0.011545
3.50855 6.25959 4.57330 -0.004861 -0.012154 -0.020554
5.45296 8.63721 3.29305 -0.029275 -0.008166 -0.017770
6.06984 7.02428 7.34797 0.054326 0.053431 0.034006
7.12224 4.82861 3.93728 0.033459 0.000640 -0.030618
2.49619 6.80635 5.41719 -0.077434 0.030092 -0.012773
5.79728 9.66873 3.44422 0.024829 0.023538 0.023532
4.38115 8.66063 3.03705 0.005843 -0.027694 -0.013925
6.01350 8.19321 2.45228 -0.028814 -0.004752 0.039612
5.37652 7.86184 7.52378 -0.009205 0.012409 -0.009332
7.03944 7.43605 7.02482 -0.019436 0.000164 -0.015915
6.20965 6.47821 8.29006 -0.000475 -0.031622 0.032827
7.78883 5.60276 3.52838 0.017958 0.011597 -0.005323
7.21284 3.91226 3.33895 0.020992 -0.008725 0.002694
7.39627 4.61548 4.98125 0.007269 -0.014067 0.003204
2.85683 7.66350 6.01136 -0.004286 -0.004240 -0.006099
2.11581 6.03325 6.10362 0.042593 -0.005494 0.007609
1.66524 7.15009 4.78235 0.023824 0.001742 -0.000559
4.78112 3.78284 3.45227 -0.004287 0.006198 0.012949
-----------------------------------------------------------------------------------
total drift: 0.003603 -0.009529 0.016260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0617749043 eV
energy without entropy= -116.0054021673 energy(sigma->0) = -116.04298399
d Force = 0.4725120E-03[-0.115E-04, 0.956E-03] d Energy = 0.4803448E-03-0.783E-05
d Force = 0.2126747E+01[ 0.215E+01, 0.210E+01] d Ewald = 0.2126756E+01-0.831E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3470070E-03 (-0.2266870E-01)
number of electron 57.0000010 magnetization
augmentation part 3.0727041 magnetization
free energy = -0.116062124817E+03 energy without entropy= -0.116005751691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2675820E-03 (-0.3650678E-03)
number of electron 57.0000010 magnetization
augmentation part 3.0732712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
free energy = -0.116062392399E+03 energy without entropy= -0.116006019155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.2360227E-04 (-0.1200166E-04)
number of electron 57.0000010 magnetization
augmentation part 3.0731865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
0.9780 2.3229
free energy = -0.116062368797E+03 energy without entropy= -0.116005995667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 180( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1938085E-05 (-0.7515335E-05)
number of electron 57.0000010 magnetization
augmentation part 3.0731865 magnetization
free energy = -0.116062366859E+03 energy without entropy= -0.116005993818E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5951 2 -79.7853 3 -79.7755 4 -80.2480 5 -79.7123
6 -58.8677 7 -58.8928 8 -58.9475 9 -58.9297 10 -41.1044
11 -41.1234 12 -41.1359 13 -41.1569 14 -41.1149 15 -41.1509
16 -41.2836 17 -41.1760 18 -41.1986 19 -41.2720 20 -41.1026
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band No. band energies occupation
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band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4588 2.00000
3 -24.2730 2.00000
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.923 -6.872 -0.010 0.098 -0.067 -0.002 -0.042 0.024
-6.872 3.838 0.045 -0.045 0.038 -0.008 0.021 -0.013
-0.010 0.045 5.859 0.068 0.237 -1.924 -0.037 -0.104
0.098 -0.045 0.068 5.871 0.322 -0.037 -1.927 -0.138
-0.067 0.038 0.237 0.322 5.953 -0.104 -0.138 -1.937
-0.002 -0.008 -1.924 -0.037 -0.104 0.656 0.016 0.042
-0.042 0.021 -0.037 -1.927 -0.138 0.016 0.657 0.054
0.024 -0.013 -0.104 -0.138 -1.937 0.042 0.054 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 805.31696 365.29778 621.58352 -192.30556 85.55152 -38.97811
Hartree 1495.10141 1175.68916 1348.99354 -136.78957 51.92443 -40.54797
E(xc) -233.57047 -233.69233 -233.61680 -0.03279 0.19121 0.06696
Local -2918.61139 -2170.42699 -2590.19370 323.61441 -131.30473 81.77734
n-local -115.88144 -119.72623 -117.73637 -1.43263 0.77301 0.10709
augment 21.84107 22.78005 22.08572 0.40993 -0.46656 -0.14951
Kinetic 930.06032 944.04922 932.99707 6.43268 -6.56334 -2.22252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4960126 -3.7818034 -3.6394888 -0.1035349 0.1055481 0.0532796
in kB -5.6012321 -6.0591197 -5.8311064 -0.1658812 0.1691068 0.0853634
external PRESSURE = -5.8304861 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.182E+02 0.522E+01 -.124E+02 -.162E+02 -.406E+01 0.229E+00 -.200E+01 -.111E+01 0.355E-02 -.344E-02 -.272E-02
-.117E+03 -.200E+03 -.404E+02 0.135E+03 0.211E+03 0.663E+02 -.180E+02 -.116E+02 -.259E+02 0.220E-02 -.511E-03 0.167E-02
-.117E+02 0.166E+03 -.189E+03 0.661E+01 -.198E+03 0.196E+03 0.508E+01 0.321E+02 -.685E+01 -.706E-02 -.385E-03 0.386E-02
0.313E+02 0.160E+03 0.182E+03 -.531E+02 -.170E+03 -.204E+03 0.217E+02 0.965E+01 0.223E+02 -.746E-02 0.147E-02 -.155E-01
0.191E+03 0.102E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.688E+01 0.193E+02 0.290E+02 -.460E-02 0.250E-02 -.104E-02
0.647E+00 -.154E+03 0.160E+03 -.168E+01 0.158E+03 -.166E+03 0.101E+01 -.387E+01 0.573E+01 0.342E-02 -.320E-02 0.127E-02
-.802E+02 -.870E+02 -.186E+03 0.829E+02 0.914E+02 0.191E+03 -.268E+01 -.440E+01 -.482E+01 0.154E-02 -.179E-02 0.321E-03
-.187E+03 0.110E+03 0.407E+02 0.194E+03 -.113E+03 -.403E+02 -.695E+01 0.274E+01 -.392E+00 -.104E-01 0.106E-01 -.583E-02
0.190E+03 -.501E+02 -.858E+02 -.195E+03 0.523E+02 0.897E+02 0.519E+01 -.220E+01 -.391E+01 -.667E-03 0.662E-03 -.174E-02
-.205E+02 -.748E+02 0.957E+01 0.223E+02 0.802E+02 -.878E+01 -.176E+01 -.539E+01 -.771E+00 0.556E-03 -.719E-03 0.618E-04
0.611E+02 -.295E+02 0.402E+02 -.665E+02 0.296E+02 -.415E+02 0.546E+01 -.163E+00 0.135E+01 0.114E-03 -.488E-03 0.144E-03
-.342E+02 -.664E+00 0.697E+02 0.370E+02 -.154E+01 -.739E+02 -.284E+01 0.220E+01 0.426E+01 0.330E-03 -.605E-03 0.218E-03
0.289E+02 -.606E+02 -.413E+02 -.324E+02 0.649E+02 0.422E+02 0.350E+01 -.430E+01 -.939E+00 0.549E-03 -.643E-03 -.913E-04
-.700E+02 -.348E+02 -.130E+02 0.750E+02 0.370E+02 0.113E+02 -.495E+01 -.214E+01 0.165E+01 -.332E-03 -.536E-03 0.453E-03
-.176E+02 0.234E+02 -.718E+02 0.183E+02 -.263E+02 0.767E+02 -.734E+00 0.284E+01 -.490E+01 0.104E-03 0.196E-03 -.558E-03
-.649E+02 -.256E+02 0.337E+02 0.683E+02 0.295E+02 -.358E+02 -.344E+01 -.394E+01 0.209E+01 -.104E-02 0.960E-03 -.767E-03
-.277E+02 0.650E+02 0.407E+02 0.282E+02 -.698E+02 -.438E+02 -.475E+00 0.478E+01 0.312E+01 -.976E-03 0.682E-03 -.123E-02
-.457E+02 0.363E+02 -.511E+02 0.472E+02 -.374E+02 0.565E+02 -.142E+01 0.115E+01 -.538E+01 -.433E-03 0.132E-02 0.817E-03
0.167E+02 -.591E+02 -.466E+02 -.150E+02 0.634E+02 0.496E+02 -.172E+01 -.436E+01 -.301E+01 -.258E-03 -.707E-03 -.200E-03
0.461E+02 0.411E+02 -.500E+02 -.480E+02 -.451E+02 0.535E+02 0.194E+01 0.395E+01 -.352E+01 -.125E-03 0.602E-03 -.595E-03
0.662E+02 -.254E+02 0.279E+02 -.705E+02 0.272E+02 -.311E+02 0.429E+01 -.174E+01 0.326E+01 0.606E-03 -.559E-04 0.414E-03
0.231E+02 0.463E+02 0.206E+02 -.232E+02 -.463E+02 -.206E+02 0.654E-01 -.177E-01 0.224E-01 0.974E-03 0.230E-02 -.588E-03
-----------------------------------------------------------------------------------------------
-.103E+02 -.326E+02 -.113E+02 -.107E-13 -.206E-12 -.639E-13 0.103E+02 0.326E+02 0.113E+02 -.194E-01 0.818E-02 -.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.11006 6.40969 4.84378 -0.017128 0.017084 0.051850
5.68259 7.91197 4.50631 0.036221 0.028088 -0.026292
5.54888 6.10427 6.38896 -0.025706 -0.036394 -0.032389
5.75266 5.25530 3.83716 -0.040156 -0.017943 -0.000749
3.50750 6.25992 4.57280 0.009633 -0.014676 -0.024328
5.45409 8.63684 3.29367 -0.016228 -0.003809 -0.006063
6.07036 7.02347 7.34810 0.025752 0.012263 0.014459
7.12168 4.83127 3.93544 0.033768 -0.005774 -0.024421
2.49523 6.80702 5.41661 -0.055919 0.005051 -0.011419
5.79781 9.66855 3.44594 0.021519 0.020534 0.018553
4.38304 8.65973 3.03580 -0.002334 -0.028227 -0.017310
6.01702 8.19264 2.45492 -0.030283 -0.002617 0.029615
5.37704 7.85994 7.52528 -0.017898 0.028704 -0.005396
7.03828 7.43422 7.02220 0.006569 0.014607 -0.019725
6.21141 6.47612 8.28902 0.003091 -0.031494 0.039126
7.78721 5.60810 3.52963 0.014625 0.008568 -0.004258
7.21472 3.91676 3.33445 0.020789 -0.004776 0.006672
7.39492 4.61554 4.97940 0.006287 -0.013250 -0.007269
2.85526 7.66621 6.00705 -0.002295 0.011587 0.004924
2.11875 6.03462 6.10570 0.033855 -0.004480 0.012785
1.66359 7.14616 4.78168 0.000643 0.011276 -0.010487
4.78161 3.77931 3.46199 -0.004804 0.005680 0.012124
-----------------------------------------------------------------------------------
total drift: 0.015236 -0.014686 0.020875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0623668587 eV
energy without entropy= -116.0059938179 energy(sigma->0) = -116.04357585
d Force = 0.5433039E-03[ 0.411E-03, 0.675E-03] d Energy = 0.5919544E-03-0.487E-04
d Force =-0.1924770E+00[-0.185E+00,-0.200E+00] d Ewald =-0.1924783E+00 0.128E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000592 1 .order -0.000543 -0.000675 -0.000411
(g-gl).g = 0.245E-02 g.g = 0.241E-02 gl.gl = 0.230E-02
g(Force) = 0.241E-02 g(Stress)= 0.000E+00 ortho = 0.199E-04
gamma = 1.06601
trial = 0.27754
opt step = 0.43562 (harmonic = 0.70994) maximal distance =0.01526041
next E = -116.062493 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1621278E-03 (-0.7405629E-02)
number of electron 57.0000008 magnetization
augmentation part 3.0725667 magnetization
free energy = -0.116062530925E+03 energy without entropy= -0.116006157610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9331558E-04 (-0.1259570E-03)
number of electron 57.0000008 magnetization
augmentation part 3.0730009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
free energy = -0.116062624240E+03 energy without entropy= -0.116006250846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 181( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.6593357E-05 (-0.3724269E-05)
number of electron 57.0000008 magnetization
augmentation part 3.0730009 magnetization
free energy = -0.116062617647E+03 energy without entropy= -0.116006244324E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5951 2 -79.7838 3 -79.7770 4 -80.2552 5 -79.7107
6 -58.8657 7 -58.8932 8 -58.9466 9 -58.9297 10 -41.1027
11 -41.1224 12 -41.1366 13 -41.1596 14 -41.1218 15 -41.1539
16 -41.2869 17 -41.1738 18 -41.1940 19 -41.2744 20 -41.1024
21 -41.1713 22 -39.1668
E-fermi : -2.9221 XC(G=0): -2.5425 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2313 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.919 -6.869 -0.013 0.102 -0.067 -0.001 -0.044 0.024
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-0.013 0.047 5.854 0.069 0.236 -1.922 -0.037 -0.104
0.102 -0.047 0.069 5.875 0.323 -0.037 -1.929 -0.138
-0.067 0.038 0.236 0.323 5.949 -0.104 -0.138 -1.935
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0.024 -0.013 -0.104 -0.138 -1.935 0.041 0.055 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 805.84798 364.78780 621.66528 -191.75747 85.30464 -39.27708
Hartree 1495.54767 1175.44825 1349.02710 -136.40905 51.77055 -40.77617
E(xc) -233.56958 -233.69111 -233.61713 -0.03193 0.19018 0.06593
Local -2919.54385 -2169.68369 -2590.29441 322.70979 -130.92849 82.29507
n-local -115.89116 -119.74699 -117.72834 -1.42617 0.77590 0.11057
augment 21.84177 22.78344 22.08660 0.40749 -0.46604 -0.14902
Kinetic 930.08379 944.10545 933.02349 6.39335 -6.55568 -2.21592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4358536 -3.7492993 -3.5898746 -0.1139884 0.0910571 0.0533842
in kB -5.5048468 -6.0070423 -5.7516156 -0.1826296 0.1458897 0.0855309
external PRESSURE = -5.7545016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.183E+02 0.522E+01 -.124E+02 -.162E+02 -.406E+01 0.238E+00 -.200E+01 -.113E+01 0.307E-02 0.902E-03 0.124E-02
-.117E+03 -.200E+03 -.406E+02 0.135E+03 0.211E+03 0.665E+02 -.180E+02 -.116E+02 -.259E+02 0.637E-02 -.182E-02 -.105E-01
-.115E+02 0.166E+03 -.189E+03 0.636E+01 -.198E+03 0.196E+03 0.511E+01 0.321E+02 -.691E+01 0.331E-01 0.110E-01 0.530E-02
0.314E+02 0.160E+03 0.182E+03 -.532E+02 -.170E+03 -.205E+03 0.217E+02 0.967E+01 0.223E+02 0.243E-01 -.128E-02 0.164E-01
0.191E+03 0.102E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.688E+01 0.193E+02 0.290E+02 0.109E-01 -.305E-02 0.402E-02
0.580E+00 -.154E+03 0.161E+03 -.160E+01 0.158E+03 -.166E+03 0.101E+01 -.386E+01 0.574E+01 -.509E-02 0.228E-02 -.414E-02
-.803E+02 -.869E+02 -.186E+03 0.830E+02 0.913E+02 0.191E+03 -.270E+01 -.442E+01 -.482E+01 0.921E-03 0.553E-02 0.457E-02
-.187E+03 0.110E+03 0.408E+02 0.194E+03 -.113E+03 -.404E+02 -.695E+01 0.274E+01 -.395E+00 0.835E-02 -.121E-01 0.736E-02
0.190E+03 -.502E+02 -.858E+02 -.195E+03 0.524E+02 0.897E+02 0.519E+01 -.220E+01 -.391E+01 0.445E-03 -.714E-03 0.448E-02
-.205E+02 -.748E+02 0.955E+01 0.223E+02 0.802E+02 -.875E+01 -.176E+01 -.539E+01 -.774E+00 -.788E-03 -.126E-03 -.131E-02
0.611E+02 -.295E+02 0.402E+02 -.665E+02 0.296E+02 -.416E+02 0.546E+01 -.162E+00 0.135E+01 -.239E-04 0.670E-03 -.173E-03
-.343E+02 -.673E+00 0.696E+02 0.371E+02 -.154E+01 -.739E+02 -.284E+01 0.221E+01 0.426E+01 -.170E-02 0.523E-03 -.172E-02
0.289E+02 -.606E+02 -.413E+02 -.324E+02 0.649E+02 0.423E+02 0.350E+01 -.430E+01 -.944E+00 0.859E-03 0.586E-03 0.254E-03
-.700E+02 -.348E+02 -.129E+02 0.750E+02 0.370E+02 0.112E+02 -.495E+01 -.214E+01 0.166E+01 0.464E-03 0.123E-02 0.178E-02
-.176E+02 0.234E+02 -.718E+02 0.184E+02 -.263E+02 0.767E+02 -.738E+00 0.284E+01 -.490E+01 -.324E-03 0.174E-02 0.640E-03
-.649E+02 -.257E+02 0.336E+02 0.683E+02 0.296E+02 -.357E+02 -.344E+01 -.395E+01 0.208E+01 0.167E-02 -.310E-02 0.507E-03
-.278E+02 0.649E+02 0.408E+02 0.283E+02 -.697E+02 -.439E+02 -.482E+00 0.478E+01 0.313E+01 0.328E-03 -.141E-02 0.317E-02
-.457E+02 0.363E+02 -.511E+02 0.471E+02 -.375E+02 0.565E+02 -.142E+01 0.115E+01 -.537E+01 0.110E-02 -.883E-03 -.380E-03
0.167E+02 -.592E+02 -.465E+02 -.150E+02 0.636E+02 0.495E+02 -.173E+01 -.437E+01 -.300E+01 0.777E-03 -.594E-03 0.247E-02
0.460E+02 0.411E+02 -.501E+02 -.479E+02 -.450E+02 0.537E+02 0.192E+01 0.395E+01 -.353E+01 -.120E-02 -.654E-03 0.205E-03
0.663E+02 -.253E+02 0.279E+02 -.706E+02 0.270E+02 -.312E+02 0.430E+01 -.173E+01 0.326E+01 -.562E-03 0.155E-02 -.648E-04
0.231E+02 0.464E+02 0.204E+02 -.232E+02 -.464E+02 -.205E+02 0.655E-01 -.175E-01 0.230E-01 0.250E-03 -.226E-03 -.160E-02
-----------------------------------------------------------------------------------------------
-.105E+02 -.326E+02 -.113E+02 -.284E-13 0.426E-13 0.391E-13 0.104E+02 0.326E+02 0.113E+02 0.832E-01 0.543E-04 0.325E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10957 6.40926 4.84390 -0.019885 0.028332 0.041482
5.68239 7.91198 4.50693 0.032180 0.016898 -0.018146
5.54754 6.10380 6.38904 -0.024950 -0.033884 -0.020504
5.75170 5.25535 3.83606 -0.040788 -0.013338 0.000196
3.50691 6.26011 4.57251 0.014232 -0.014656 -0.028067
5.45473 8.63662 3.29403 -0.005628 -0.000537 0.001344
6.07065 7.02301 7.34817 0.011243 -0.012262 0.003658
7.12136 4.83278 3.93439 0.031395 -0.004028 -0.025757
2.49469 6.80739 5.41628 -0.043914 -0.008192 -0.012606
5.79811 9.66845 3.44692 0.021195 0.018077 0.016750
4.38411 8.65922 3.03508 -0.006213 -0.029126 -0.018421
6.01903 8.19232 2.45642 -0.029457 -0.002025 0.025353
5.37734 7.85885 7.52614 -0.021056 0.036399 -0.002908
7.03762 7.43319 7.02070 0.021089 0.021130 -0.021142
6.21241 6.47492 8.28842 0.006059 -0.031630 0.041746
7.78629 5.61114 3.53034 0.012327 0.007844 -0.003436
7.21578 3.91932 3.33188 0.021145 -0.002625 0.007804
7.39415 4.61557 4.97834 0.006168 -0.012264 -0.011098
2.85437 7.66776 6.00459 -0.000845 0.019402 0.010515
2.12042 6.03539 6.10689 0.030372 -0.003422 0.015610
1.66266 7.14392 4.78129 -0.010175 0.015364 -0.014636
4.78189 3.77730 3.46753 -0.004497 0.004543 0.012263
-----------------------------------------------------------------------------------
total drift: -0.002309 -0.007799 0.007726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0626176468 eV
energy without entropy= -116.0062443235 energy(sigma->0) = -116.04382654
d Force = 0.2273284E-03[ 0.220E-03, 0.234E-03] d Energy = 0.2507881E-03-0.235E-04
d Force =-0.1027928E+00[-0.100E+00,-0.105E+00] d Ewald =-0.1027930E+00 0.215E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.9225906E-05 (-0.2917301E-01)
number of electron 57.0000005 magnetization
augmentation part 3.0719426 magnetization
free energy = -0.116062615014E+03 energy without entropy= -0.116006241221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3386685E-03 (-0.4633575E-03)
number of electron 57.0000005 magnetization
augmentation part 3.0726402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
1.2136
free energy = -0.116062953683E+03 energy without entropy= -0.116006579754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2465485E-04 (-0.1577099E-04)
number of electron 57.0000005 magnetization
augmentation part 3.0725592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
0.9824 2.3226
free energy = -0.116062929028E+03 energy without entropy= -0.116006555223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 182( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2149983E-05 (-0.8746948E-05)
number of electron 57.0000005 magnetization
augmentation part 3.0725592 magnetization
free energy = -0.116062926878E+03 energy without entropy= -0.116006553164E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5936 2 -79.7785 3 -79.7742 4 -80.2501 5 -79.7055
6 -58.8632 7 -58.8942 8 -58.9514 9 -58.9235 10 -41.0987
11 -41.1261 12 -41.1363 13 -41.1709 14 -41.1373 15 -41.1595
16 -41.2869 17 -41.1773 18 -41.1970 19 -41.2780 20 -41.1020
21 -41.1767 22 -39.1649
E-fermi : -2.9180 XC(G=0): -2.5432 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2260 2.00000
2 -24.4554 2.00000
3 -24.2656 2.00000
4 -24.2014 2.00000
5 -16.6956 2.00000
6 -16.1215 2.00000
7 -16.0142 2.00000
8 -15.8907 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
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0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
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0.001 0.002 0.001 0.001 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.908 -6.863 -0.013 0.112 -0.073 -0.000 -0.047 0.026
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-0.013 0.047 5.839 0.070 0.235 -1.917 -0.037 -0.104
0.112 -0.053 0.070 5.882 0.326 -0.037 -1.931 -0.139
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0.026 -0.014 -0.104 -0.139 -1.932 0.041 0.055 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 806.90015 363.76057 621.83104 -190.66413 84.80528 -39.87584
Hartree 1496.27886 1174.90438 1348.95034 -135.65256 51.44425 -41.20200
E(xc) -233.57364 -233.69413 -233.62311 -0.03025 0.18773 0.06414
Local -2921.27992 -2168.17730 -2590.39461 320.90525 -130.13829 83.29669
n-local -115.88802 -119.76399 -117.69779 -1.41443 0.78478 0.11503
augment 21.83195 22.77768 22.07698 0.40257 -0.46504 -0.14767
Kinetic 930.06530 944.13216 932.99910 6.31690 -6.54559 -2.20752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4177915 -3.8131026 -3.6105196 -0.1366471 0.0731096 0.0428273
in kB -5.4759081 -6.1092665 -5.7846927 -0.2189329 0.1171345 0.0686169
external PRESSURE = -5.7899558 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 0.184E+02 0.524E+01 -.123E+02 -.164E+02 -.406E+01 0.246E+00 -.198E+01 -.116E+01 0.521E-02 -.418E-02 -.390E-02
-.117E+03 -.200E+03 -.410E+02 0.135E+03 0.211E+03 0.669E+02 -.179E+02 -.116E+02 -.260E+02 0.437E-02 -.175E-02 0.339E-03
-.111E+02 0.166E+03 -.189E+03 0.586E+01 -.198E+03 0.196E+03 0.522E+01 0.320E+02 -.700E+01 -.534E-02 -.442E-03 0.380E-02
0.317E+02 0.161E+03 0.183E+03 -.535E+02 -.170E+03 -.205E+03 0.217E+02 0.971E+01 0.224E+02 -.674E-02 0.171E-02 -.184E-01
0.191E+03 0.102E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.689E+01 0.193E+02 0.290E+02 -.294E-02 0.202E-02 -.298E-02
0.423E+00 -.154E+03 0.161E+03 -.143E+01 0.158E+03 -.166E+03 0.101E+01 -.386E+01 0.574E+01 0.446E-02 -.416E-02 0.419E-03
-.805E+02 -.867E+02 -.186E+03 0.832E+02 0.910E+02 0.190E+03 -.273E+01 -.443E+01 -.482E+01 0.252E-02 -.233E-02 0.745E-03
-.188E+03 0.110E+03 0.409E+02 0.195E+03 -.112E+03 -.405E+02 -.695E+01 0.271E+01 -.386E+00 -.114E-01 0.118E-01 -.723E-02
0.190E+03 -.503E+02 -.858E+02 -.195E+03 0.525E+02 0.897E+02 0.521E+01 -.222E+01 -.391E+01 -.914E-03 0.608E-03 -.213E-02
-.205E+02 -.748E+02 0.948E+01 0.223E+02 0.802E+02 -.869E+01 -.176E+01 -.538E+01 -.781E+00 0.767E-03 -.868E-03 -.178E-03
0.610E+02 -.295E+02 0.404E+02 -.665E+02 0.296E+02 -.418E+02 0.546E+01 -.159E+00 0.136E+01 0.274E-03 -.639E-03 -.776E-04
-.345E+02 -.688E+00 0.696E+02 0.374E+02 -.152E+01 -.738E+02 -.286E+01 0.221E+01 0.425E+01 0.501E-03 -.850E-03 0.105E-03
0.289E+02 -.605E+02 -.414E+02 -.324E+02 0.649E+02 0.424E+02 0.351E+01 -.430E+01 -.954E+00 0.810E-03 -.816E-03 0.422E-04
-.701E+02 -.348E+02 -.128E+02 0.751E+02 0.370E+02 0.111E+02 -.497E+01 -.214E+01 0.169E+01 -.275E-03 -.716E-03 0.546E-03
-.178E+02 0.235E+02 -.717E+02 0.185E+02 -.264E+02 0.767E+02 -.745E+00 0.285E+01 -.490E+01 0.258E-03 0.147E-03 -.428E-03
-.648E+02 -.258E+02 0.334E+02 0.683E+02 0.298E+02 -.355E+02 -.343E+01 -.396E+01 0.206E+01 -.127E-02 0.961E-03 -.981E-03
-.280E+02 0.648E+02 0.410E+02 0.285E+02 -.695E+02 -.441E+02 -.496E+00 0.476E+01 0.314E+01 -.109E-02 0.102E-02 -.151E-02
-.457E+02 0.364E+02 -.511E+02 0.471E+02 -.376E+02 0.564E+02 -.141E+01 0.117E+01 -.537E+01 -.472E-03 0.161E-02 0.612E-03
0.168E+02 -.594E+02 -.463E+02 -.150E+02 0.638E+02 0.493E+02 -.173E+01 -.439E+01 -.299E+01 -.216E-03 -.678E-03 -.742E-04
0.459E+02 0.410E+02 -.503E+02 -.478E+02 -.450E+02 0.539E+02 0.190E+01 0.395E+01 -.354E+01 -.331E-03 0.515E-03 -.505E-03
0.664E+02 -.251E+02 0.280E+02 -.708E+02 0.268E+02 -.313E+02 0.431E+01 -.170E+01 0.328E+01 0.345E-03 -.256E-04 0.203E-03
0.231E+02 0.466E+02 0.202E+02 -.231E+02 -.465E+02 -.202E+02 0.659E-01 -.167E-01 0.234E-01 0.127E-02 0.280E-02 -.117E-02
-----------------------------------------------------------------------------------------------
-.106E+02 -.325E+02 -.112E+02 -.604E-13 -.114E-12 0.639E-13 0.106E+02 0.325E+02 0.112E+02 -.102E-01 0.579E-02 -.327E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10858 6.40839 4.84414 -0.033100 0.052570 0.020392
5.68198 7.91198 4.50819 0.024994 -0.005291 -0.010973
5.54486 6.10287 6.38921 -0.007098 -0.023779 0.002910
5.74978 5.25543 3.83385 -0.025867 -0.008149 0.014683
3.50572 6.26048 4.57194 0.030588 -0.017514 -0.032652
5.45602 8.63619 3.29473 0.006670 0.006063 0.013283
6.07124 7.02210 7.34832 -0.024182 -0.057632 -0.018645
7.12072 4.83580 3.93229 0.033985 -0.015560 -0.017489
2.49360 6.80815 5.41562 -0.020075 -0.035988 -0.010981
5.79871 9.66824 3.44888 0.017456 0.014984 0.011005
4.38625 8.65820 3.03366 -0.016408 -0.029753 -0.022779
6.02304 8.19167 2.45943 -0.030725 0.000013 0.013272
5.37793 7.85669 7.52784 -0.030503 0.054061 0.001352
7.03630 7.43111 7.01772 0.049933 0.037263 -0.025797
6.21442 6.47253 8.28724 0.009820 -0.031213 0.047529
7.78445 5.61721 3.53177 0.008209 0.003881 -0.002070
7.21791 3.92444 3.32675 0.020904 0.002469 0.012452
7.39261 4.61564 4.97624 0.005170 -0.011182 -0.023734
2.85258 7.67086 5.99968 0.000873 0.036770 0.022099
2.12376 6.03694 6.10926 0.020821 -0.001513 0.020618
1.66079 7.13945 4.78052 -0.036497 0.025581 -0.025848
4.78245 3.77327 3.47860 -0.004969 0.003920 0.011373
-----------------------------------------------------------------------------------
total drift: 0.015831 -0.011623 0.018716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0629268779 eV
energy without entropy= -116.0065531639 energy(sigma->0) = -116.04413564
d Force = 0.2587373E-03[ 0.767E-04, 0.441E-03] d Energy = 0.3092312E-03-0.505E-04
d Force =-0.1906922E+00[-0.181E+00,-0.201E+00] d Ewald =-0.1906944E+00 0.218E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4698663E-03 (-0.1587346E-01)
number of electron 57.0000003 magnetization
augmentation part 3.0709559 magnetization
free energy = -0.116063398894E+03 energy without entropy= -0.116007025130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2078473E-03 (-0.2863776E-03)
number of electron 57.0000003 magnetization
augmentation part 3.0717567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
1.1095
free energy = -0.116063606741E+03 energy without entropy= -0.116007232799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1800863E-04 (-0.8922417E-05)
number of electron 57.0000003 magnetization
augmentation part 3.0716170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
0.9583 2.3100
free energy = -0.116063588733E+03 energy without entropy= -0.116007214856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 183( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1427193E-05 (-0.6719064E-05)
number of electron 57.0000003 magnetization
augmentation part 3.0716170 magnetization
free energy = -0.116063590160E+03 energy without entropy= -0.116007216315E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5927 2 -79.7784 3 -79.7769 4 -80.2450 5 -79.7053
6 -58.8632 7 -58.9037 8 -58.9496 9 -58.9293 10 -41.0956
11 -41.1235 12 -41.1388 13 -41.1626 14 -41.1310 15 -41.1564
16 -41.2900 17 -41.1825 18 -41.1969 19 -41.2713 20 -41.1084
21 -41.1795 22 -39.1593
E-fermi : -2.9112 XC(G=0): -2.5420 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4467 2.00000
3 -24.2650 2.00000
4 -24.2038 2.00000
5 -16.6932 2.00000
6 -16.1200 2.00000
7 -16.0125 2.00000
8 -15.8907 2.00000
9 -12.5897 2.00000
10 -11.3966 2.00000
11 -11.2214 2.00000
12 -11.2015 2.00000
13 -10.3422 2.00000
14 -10.2455 2.00000
15 -10.1134 2.00000
16 -10.0731 2.00000
17 -10.0224 2.00000
18 -9.8027 2.00000
19 -9.6914 2.00000
20 -9.6210 2.00000
21 -7.6012 2.00000
22 -7.1322 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.4470 2.00000
3 -24.2655 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4471 2.00000
3 -24.2654 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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4 -24.2039 2.00000
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40 2.3162 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.904 -6.861 -0.009 0.118 -0.085 -0.002 -0.050 0.031
-6.861 3.832 0.044 -0.057 0.048 -0.008 0.026 -0.017
-0.009 0.044 5.831 0.064 0.242 -1.914 -0.035 -0.106
0.118 -0.057 0.064 5.883 0.332 -0.035 -1.931 -0.142
-0.085 0.048 0.242 0.332 5.946 -0.106 -0.141 -1.934
-0.002 -0.008 -1.914 -0.035 -0.106 0.652 0.015 0.042
-0.050 0.026 -0.035 -1.931 -0.141 0.015 0.659 0.056
0.031 -0.017 -0.106 -0.142 -1.934 0.042 0.056 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 807.29956 363.08380 621.73687 -189.34393 84.07354 -39.97938
Hartree 1496.63588 1174.50712 1348.69060 -135.00533 51.11835 -41.44487
E(xc) -233.55783 -233.67475 -233.60575 -0.02880 0.18663 0.06320
Local -2922.08119 -2167.13751 -2590.02364 319.03851 -129.14086 83.66510
n-local -115.81372 -119.74146 -117.65583 -1.38990 0.76786 0.13114
augment 21.82416 22.77525 22.07283 0.39622 -0.46231 -0.14808
Kinetic 929.95727 944.04583 932.90887 6.21949 -6.50165 -2.22867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4883421 -3.8941790 -3.6285120 -0.1137417 0.0415649 0.0584391
in kB -5.5889427 -6.2391653 -5.8135196 -0.1822343 0.0665944 0.0936298
external PRESSURE = -5.8805425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 0.184E+02 0.514E+01 -.122E+02 -.163E+02 -.397E+01 0.303E+00 -.199E+01 -.118E+01 0.172E-02 -.187E-02 -.143E-02
-.117E+03 -.200E+03 -.412E+02 0.135E+03 0.211E+03 0.672E+02 -.179E+02 -.116E+02 -.260E+02 0.539E-02 -.173E-02 -.908E-03
-.108E+02 0.166E+03 -.189E+03 0.549E+01 -.198E+03 0.196E+03 0.529E+01 0.320E+02 -.702E+01 -.941E-02 -.110E-01 -.430E-02
0.317E+02 0.161E+03 0.183E+03 -.534E+02 -.170E+03 -.205E+03 0.218E+02 0.974E+01 0.224E+02 -.743E-02 0.154E-02 -.917E-02
0.191E+03 0.102E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.690E+01 0.193E+02 0.291E+02 0.702E-02 -.326E-02 -.917E-02
0.387E+00 -.155E+03 0.161E+03 -.139E+01 0.158E+03 -.166E+03 0.100E+01 -.386E+01 0.575E+01 0.449E-02 -.499E-02 0.235E-02
-.806E+02 -.865E+02 -.186E+03 0.834E+02 0.909E+02 0.190E+03 -.274E+01 -.441E+01 -.482E+01 -.214E-03 -.620E-02 -.200E-02
-.187E+03 0.109E+03 0.410E+02 0.194E+03 -.112E+03 -.407E+02 -.695E+01 0.270E+01 -.375E+00 -.429E-02 0.673E-02 -.460E-02
0.190E+03 -.503E+02 -.857E+02 -.195E+03 0.525E+02 0.896E+02 0.523E+01 -.219E+01 -.390E+01 -.858E-03 -.165E-02 -.207E-02
-.205E+02 -.748E+02 0.944E+01 0.223E+02 0.802E+02 -.865E+01 -.176E+01 -.538E+01 -.785E+00 0.837E-03 -.878E-03 0.377E-04
0.610E+02 -.294E+02 0.405E+02 -.664E+02 0.295E+02 -.419E+02 0.545E+01 -.153E+00 0.137E+01 0.442E-04 -.768E-03 0.549E-04
-.346E+02 -.690E+00 0.696E+02 0.375E+02 -.153E+01 -.738E+02 -.287E+01 0.222E+01 0.425E+01 0.480E-03 -.681E-03 0.281E-03
0.288E+02 -.605E+02 -.415E+02 -.323E+02 0.648E+02 0.424E+02 0.350E+01 -.429E+01 -.957E+00 -.164E-02 0.126E-02 0.252E-03
-.700E+02 -.348E+02 -.127E+02 0.750E+02 0.370E+02 0.110E+02 -.495E+01 -.214E+01 0.169E+01 0.237E-02 0.186E-03 -.800E-03
-.178E+02 0.235E+02 -.716E+02 0.186E+02 -.264E+02 0.766E+02 -.751E+00 0.285E+01 -.489E+01 0.339E-03 -.182E-02 0.182E-02
-.648E+02 -.260E+02 0.333E+02 0.682E+02 0.299E+02 -.354E+02 -.343E+01 -.397E+01 0.204E+01 -.455E-03 0.408E-03 -.575E-03
-.281E+02 0.647E+02 0.411E+02 0.286E+02 -.694E+02 -.442E+02 -.505E+00 0.476E+01 0.316E+01 -.303E-03 0.900E-03 -.768E-03
-.456E+02 0.365E+02 -.510E+02 0.470E+02 -.377E+02 0.564E+02 -.141E+01 0.118E+01 -.537E+01 -.982E-06 0.114E-02 0.225E-03
0.168E+02 -.595E+02 -.461E+02 -.151E+02 0.639E+02 0.491E+02 -.172E+01 -.439E+01 -.297E+01 0.235E-03 0.446E-03 0.800E-03
0.457E+02 0.410E+02 -.505E+02 -.476E+02 -.450E+02 0.541E+02 0.188E+01 0.395E+01 -.356E+01 -.748E-03 -.629E-03 0.401E-03
0.664E+02 -.249E+02 0.280E+02 -.708E+02 0.266E+02 -.313E+02 0.432E+01 -.169E+01 0.328E+01 -.901E-03 0.184E-03 -.696E-03
0.231E+02 0.467E+02 0.200E+02 -.231E+02 -.467E+02 -.200E+02 0.662E-01 -.164E-01 0.235E-01 0.618E-03 0.210E-02 -.853E-03
-----------------------------------------------------------------------------------------------
-.107E+02 -.326E+02 -.112E+02 -.249E-13 -.107E-12 0.110E-12 0.107E+02 0.326E+02 0.112E+02 -.271E-02 -.206E-01 -.311E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10731 6.40874 4.84466 -0.006484 0.033428 -0.008862
5.68216 7.91189 4.50885 0.018854 -0.012193 0.004058
5.54290 6.10180 6.38937 -0.003031 -0.018194 0.015889
5.74800 5.25534 3.83261 0.000175 0.000238 0.026034
3.50546 6.26043 4.57097 -0.009518 -0.006763 -0.018958
5.45702 8.63601 3.29546 -0.001691 0.017223 0.015530
6.07121 7.02043 7.34808 -0.016562 -0.025483 -0.008354
7.12090 4.83760 3.93054 -0.000778 0.003598 -0.004749
2.49250 6.80802 5.41497 0.014390 -0.005225 -0.013738
5.79944 9.66837 3.45042 0.011140 0.005344 0.005774
4.38742 8.65697 3.03227 -0.006820 -0.027301 -0.017248
6.02524 8.19122 2.46172 -0.022386 -0.001369 -0.000392
5.37779 7.85618 7.52904 -0.006422 0.023097 -0.002963
7.03629 7.43036 7.01521 0.021448 0.021575 -0.012029
6.21597 6.47034 8.28728 0.008119 -0.018313 0.024736
7.78334 5.62144 3.53270 0.006235 0.002470 -0.003044
7.21975 3.92799 3.32346 0.021023 -0.006642 0.002998
7.39165 4.61548 4.97437 0.008514 -0.011240 -0.024813
2.85137 7.67364 5.99671 -0.010657 0.012050 0.005417
2.12642 6.03798 6.11125 0.012383 -0.008208 0.023009
1.65885 7.13685 4.77953 -0.034420 0.018475 -0.019627
4.78275 3.77058 3.48638 -0.003512 0.003432 0.011333
-----------------------------------------------------------------------------------
total drift: 0.003686 0.002899 0.019215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0635901601 eV
energy without entropy= -116.0072163145 energy(sigma->0) = -116.04479888
d Force = 0.5931488E-03[ 0.432E-03, 0.754E-03] d Energy = 0.6632821E-03-0.701E-04
d Force = 0.3715224E+00[ 0.376E+00, 0.367E+00] d Ewald = 0.3715230E+00-0.605E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000663 1 .order -0.000593 -0.000754 -0.000432
(g-gl).g = 0.140E-02 g.g = 0.188E-02 gl.gl = 0.241E-02
g(Force) = 0.188E-02 g(Stress)= 0.000E+00 ortho = 0.243E-03
gamma = 0.58103
trial = 0.37239
opt step = 0.54405 (harmonic = 0.87148) maximal distance =0.01137234
next E = -116.063697 (d E = -0.00077)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1562657E-03 (-0.3395390E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0707550 magnetization
free energy = -0.116063744999E+03 energy without entropy= -0.116007371103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4672901E-04 (-0.6395009E-04)
number of electron 57.0000002 magnetization
augmentation part 3.0712035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0883
1.0883
free energy = -0.116063791728E+03 energy without entropy= -0.116007417733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 184( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3442373E-05 (-0.1723861E-05)
number of electron 57.0000002 magnetization
augmentation part 3.0712035 magnetization
free energy = -0.116063788285E+03 energy without entropy= -0.116007414316E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5926 2 -79.7805 3 -79.7810 4 -80.2464 5 -79.7078
6 -58.8627 7 -58.9014 8 -58.9486 9 -58.9293 10 -41.0943
11 -41.1208 12 -41.1404 13 -41.1563 14 -41.1264 15 -41.1546
16 -41.2929 17 -41.1839 18 -41.1943 19 -41.2669 20 -41.1110
21 -41.1815 22 -39.1572
E-fermi : -2.9087 XC(G=0): -2.5417 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2205 2.00000
2 -24.4441 2.00000
3 -24.2656 2.00000
4 -24.2057 2.00000
5 -16.6919 2.00000
6 -16.1188 2.00000
7 -16.0111 2.00000
8 -15.8906 2.00000
9 -12.5884 2.00000
10 -11.3957 2.00000
11 -11.2209 2.00000
12 -11.1999 2.00000
13 -10.3413 2.00000
14 -10.2444 2.00000
15 -10.1136 2.00000
16 -10.0721 2.00000
17 -10.0215 2.00000
18 -9.8022 2.00000
19 -9.6893 2.00000
20 -9.6206 2.00000
21 -7.6035 2.00000
22 -7.1329 2.00000
23 -6.8551 2.00000
24 -6.6067 2.00000
25 -6.4334 2.00000
26 -6.2344 2.00000
27 -6.0503 2.00000
28 -5.7011 2.00000
29 -2.9047 0.96608
30 -0.2343 -0.00000
31 0.7009 -0.00000
32 0.8571 -0.00000
33 1.0099 -0.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
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0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
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0.001 0.002 0.001 0.001 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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0.121 -0.059 0.061 5.884 0.335 -0.034 -1.932 -0.143
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0.033 -0.018 -0.107 -0.143 -1.935 0.043 0.056 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 807.48166 362.77017 621.69402 -188.73693 83.73524 -40.02657
Hartree 1496.83033 1174.34148 1348.59328 -134.70545 50.95899 -41.56498
E(xc) -233.54931 -233.66472 -233.59666 -0.02814 0.18613 0.06272
Local -2922.45939 -2166.65664 -2589.86166 318.17443 -128.67087 83.84046
n-local -115.78644 -119.73722 -117.64211 -1.37682 0.75991 0.13774
augment 21.82565 22.77963 22.07617 0.39332 -0.46077 -0.14830
Kinetic 929.91631 944.01834 932.87675 6.17421 -6.47698 -2.23644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4936601 -3.9014225 -3.6126846 -0.1053851 0.0316558 0.0646369
in kB -5.5974629 -6.2507706 -5.7881614 -0.1688456 0.0507182 0.1035597
external PRESSURE = -5.8787983 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+02 0.183E+02 0.509E+01 -.122E+02 -.163E+02 -.393E+01 0.333E+00 -.199E+01 -.118E+01 0.121E-02 0.411E-02 0.326E-02
-.117E+03 -.200E+03 -.413E+02 0.135E+03 0.211E+03 0.673E+02 -.179E+02 -.116E+02 -.260E+02 -.103E-02 0.137E-02 -.259E-02
-.106E+02 0.166E+03 -.189E+03 0.532E+01 -.198E+03 0.196E+03 0.530E+01 0.320E+02 -.703E+01 0.223E-01 0.159E-01 0.571E-02
0.317E+02 0.161E+03 0.183E+03 -.534E+02 -.171E+03 -.205E+03 0.217E+02 0.976E+01 0.224E+02 0.221E-01 0.431E-02 0.110E-01
0.191E+03 0.102E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.692E+01 0.192E+02 0.291E+02 -.642E-02 0.595E-02 0.126E-01
0.380E+00 -.155E+03 0.161E+03 -.138E+01 0.158E+03 -.166E+03 0.100E+01 -.386E+01 0.575E+01 -.487E-02 0.204E-02 -.242E-02
-.807E+02 -.865E+02 -.186E+03 0.834E+02 0.909E+02 0.191E+03 -.274E+01 -.441E+01 -.482E+01 0.127E-02 0.693E-02 0.348E-02
-.187E+03 0.109E+03 0.411E+02 0.194E+03 -.112E+03 -.407E+02 -.695E+01 0.270E+01 -.372E+00 0.603E-02 -.618E-02 0.550E-02
0.190E+03 -.503E+02 -.856E+02 -.195E+03 0.525E+02 0.895E+02 0.524E+01 -.218E+01 -.390E+01 0.789E-04 0.241E-02 0.437E-02
-.205E+02 -.748E+02 0.942E+01 0.223E+02 0.802E+02 -.863E+01 -.175E+01 -.538E+01 -.787E+00 -.635E-03 -.547E-03 -.991E-03
0.609E+02 -.294E+02 0.405E+02 -.664E+02 0.295E+02 -.419E+02 0.545E+01 -.151E+00 0.138E+01 0.687E-04 0.387E-03 0.180E-03
-.347E+02 -.692E+00 0.696E+02 0.376E+02 -.153E+01 -.738E+02 -.288E+01 0.222E+01 0.425E+01 -.987E-03 0.445E-03 -.128E-02
0.288E+02 -.605E+02 -.415E+02 -.323E+02 0.648E+02 0.424E+02 0.349E+01 -.429E+01 -.958E+00 0.151E-02 -.790E-03 -.333E-03
-.700E+02 -.348E+02 -.127E+02 0.750E+02 0.369E+02 0.110E+02 -.494E+01 -.214E+01 0.170E+01 -.118E-02 0.379E-03 0.168E-02
-.179E+02 0.235E+02 -.716E+02 0.186E+02 -.264E+02 0.765E+02 -.754E+00 0.285E+01 -.488E+01 -.370E-03 0.213E-02 -.743E-03
-.648E+02 -.260E+02 0.332E+02 0.682E+02 0.300E+02 -.353E+02 -.342E+01 -.398E+01 0.204E+01 0.164E-02 -.150E-02 0.325E-03
-.281E+02 0.646E+02 0.411E+02 0.286E+02 -.694E+02 -.443E+02 -.510E+00 0.476E+01 0.316E+01 0.484E-03 -.133E-02 0.172E-02
-.456E+02 0.366E+02 -.510E+02 0.470E+02 -.378E+02 0.564E+02 -.140E+01 0.118E+01 -.537E+01 0.111E-02 -.275E-03 0.428E-03
0.168E+02 -.595E+02 -.460E+02 -.151E+02 0.639E+02 0.490E+02 -.172E+01 -.439E+01 -.295E+01 0.190E-03 -.150E-02 0.100E-02
0.457E+02 0.410E+02 -.506E+02 -.476E+02 -.449E+02 0.542E+02 0.188E+01 0.395E+01 -.357E+01 -.750E-03 0.469E-03 -.106E-03
0.664E+02 -.248E+02 0.280E+02 -.708E+02 0.265E+02 -.313E+02 0.432E+01 -.169E+01 0.328E+01 0.462E-03 0.889E-03 0.810E-03
0.230E+02 0.467E+02 0.199E+02 -.231E+02 -.467E+02 -.199E+02 0.663E-01 -.162E-01 0.238E-01 -.954E-04 -.336E-03 -.143E-02
-----------------------------------------------------------------------------------------------
-.108E+02 -.327E+02 -.113E+02 -.746E-13 -.639E-13 -.711E-14 0.107E+02 0.327E+02 0.112E+02 0.422E-01 0.352E-01 0.422E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10672 6.40890 4.84491 0.007648 0.024503 -0.021552
5.68224 7.91185 4.50916 0.017014 -0.016027 0.010651
5.54199 6.10130 6.38945 -0.009401 -0.019507 0.018784
5.74718 5.25530 3.83203 0.006149 0.003128 0.028580
3.50534 6.26040 4.57052 -0.022834 -0.002564 -0.017030
5.45748 8.63592 3.29579 -0.001604 0.021383 0.018804
6.07119 7.01967 7.34797 -0.012386 -0.016035 -0.003601
7.12098 4.83842 3.92974 -0.015334 0.015090 0.000110
2.49199 6.80796 5.41467 0.028244 0.008608 -0.015603
5.79978 9.66843 3.45113 0.009246 0.001600 0.004441
4.38797 8.65640 3.03163 -0.002404 -0.025577 -0.014063
6.02625 8.19102 2.46278 -0.018000 -0.001396 -0.005427
5.37772 7.85595 7.52959 0.001730 0.012113 -0.003896
7.03629 7.43002 7.01405 0.011855 0.015401 -0.006933
6.21668 6.46933 8.28730 0.008046 -0.014818 0.017358
7.78282 5.62339 3.53314 0.004861 0.002573 -0.003283
7.22059 3.92962 3.32195 0.020894 -0.009845 -0.000889
7.39121 4.61541 4.97350 0.010140 -0.010143 -0.024940
2.85081 7.67492 5.99535 -0.015330 0.002886 -0.001065
2.12764 6.03845 6.11217 0.008476 -0.011344 0.024936
1.65796 7.13565 4.77907 -0.034178 0.016038 -0.017227
4.78289 3.76934 3.48997 -0.002832 0.003933 0.011845
-----------------------------------------------------------------------------------
total drift: -0.006940 -0.006457 0.007750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0637882852 eV
energy without entropy= -116.0074143157 energy(sigma->0) = -116.04499696
d Force = 0.1839261E-03[ 0.169E-03, 0.199E-03] d Energy = 0.1981252E-03-0.142E-04
d Force = 0.1743925E+00[ 0.175E+00, 0.173E+00] d Ewald = 0.1743926E+00-0.611E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3697210E-04 (-0.1330287E-01)
number of electron 57.0000001 magnetization
augmentation part 3.0697091 magnetization
free energy = -0.116063828700E+03 energy without entropy= -0.116007454696E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1652880E-03 (-0.2294763E-03)
number of electron 57.0000001 magnetization
augmentation part 3.0703606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
1.1458
free energy = -0.116063993988E+03 energy without entropy= -0.116007619819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1393028E-04 (-0.7363791E-05)
number of electron 57.0000001 magnetization
augmentation part 3.0703048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
0.9642 2.2912
free energy = -0.116063980057E+03 energy without entropy= -0.116007605929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 185( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8786787E-06 (-0.4734749E-05)
number of electron 57.0000001 magnetization
augmentation part 3.0703048 magnetization
free energy = -0.116063980936E+03 energy without entropy= -0.116007606831E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5915 2 -79.7800 3 -79.7822 4 -80.2359 5 -79.7072
6 -58.8631 7 -58.9102 8 -58.9483 9 -58.9342 10 -41.0916
11 -41.1203 12 -41.1426 13 -41.1506 14 -41.1213 15 -41.1516
16 -41.2932 17 -41.1897 18 -41.1966 19 -41.2625 20 -41.1184
21 -41.1842 22 -39.1516
E-fermi : -2.9015 XC(G=0): -2.5419 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2152 2.00000
2 -24.4339 2.00000
3 -24.2650 2.00000
4 -24.2076 2.00000
5 -16.6894 2.00000
6 -16.1174 2.00000
7 -16.0098 2.00000
8 -15.8905 2.00000
9 -12.5855 2.00000
10 -11.3927 2.00000
11 -11.2201 2.00000
12 -11.1949 2.00000
13 -10.3383 2.00000
14 -10.2416 2.00000
15 -10.1142 2.00000
16 -10.0705 2.00000
17 -10.0203 2.00000
18 -9.8020 2.00000
19 -9.6848 2.00000
20 -9.6210 2.00000
21 -7.6049 2.00000
22 -7.1336 2.00000
23 -6.8540 2.00000
24 -6.6094 2.00000
25 -6.4330 2.00000
26 -6.2347 2.00000
27 -6.0510 2.00000
28 -5.7030 2.00000
29 -2.8975 0.96614
30 -0.2352 -0.00000
31 0.7008 -0.00000
32 0.8555 -0.00000
33 1.0090 -0.00000
34 1.0556 -0.00000
35 1.1850 -0.00000
36 1.2594 -0.00000
37 1.8633 -0.00000
38 1.8872 -0.00000
39 2.0706 -0.00000
40 2.1421 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2156 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.000 0.001 4.346 0.001 0.002 8.109
-0.009 -0.013 8.109 0.001 0.001 15.137 0.002 0.001
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0.001 0.002 0.001 0.002 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.902 -6.860 -0.004 0.126 -0.101 -0.004 -0.053 0.037
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-0.004 0.041 5.820 0.055 0.252 -1.910 -0.031 -0.110
0.126 -0.062 0.055 5.884 0.342 -0.031 -1.932 -0.145
-0.101 0.058 0.252 0.342 5.953 -0.110 -0.145 -1.936
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0.037 -0.020 -0.110 -0.145 -1.936 0.044 0.057 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 807.84206 362.13972 621.60937 -187.52595 83.05684 -40.11993
Hartree 1497.11803 1173.95243 1348.31614 -134.10934 50.65136 -41.78061
E(xc) -233.53539 -233.64753 -233.58126 -0.02684 0.18507 0.06188
Local -2923.16190 -2165.68256 -2589.49497 316.45932 -127.73699 84.16976
n-local -115.71294 -119.70904 -117.59640 -1.35461 0.74700 0.15013
augment 21.81508 22.77364 22.06894 0.38750 -0.45827 -0.14853
Kinetic 929.79890 943.91633 932.77410 6.08444 -6.43722 -2.25724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5886136 -4.0094926 -3.6565393 -0.0854930 0.0077851 0.0754596
in kB -5.7495953 -6.4239182 -5.8584244 -0.1369749 0.0124732 0.1208996
external PRESSURE = -6.0106460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 0.183E+02 0.501E+01 -.120E+02 -.163E+02 -.386E+01 0.386E+00 -.200E+01 -.120E+01 0.634E-03 -.458E-03 -.418E-03
-.117E+03 -.199E+03 -.415E+02 0.135E+03 0.211E+03 0.675E+02 -.179E+02 -.116E+02 -.260E+02 0.402E-02 -.824E-03 -.807E-03
-.103E+02 0.167E+03 -.189E+03 0.498E+01 -.199E+03 0.196E+03 0.537E+01 0.321E+02 -.704E+01 -.881E-02 -.854E-02 -.337E-02
0.317E+02 0.161E+03 0.183E+03 -.534E+02 -.171E+03 -.205E+03 0.218E+02 0.979E+01 0.224E+02 -.549E-02 0.253E-02 -.598E-02
0.191E+03 0.101E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.693E+01 0.192E+02 0.291E+02 0.407E-02 -.173E-02 -.682E-02
0.340E+00 -.155E+03 0.161E+03 -.135E+01 0.159E+03 -.166E+03 0.991E+00 -.386E+01 0.576E+01 0.366E-02 -.442E-02 0.259E-02
-.809E+02 -.864E+02 -.186E+03 0.836E+02 0.908E+02 0.191E+03 -.275E+01 -.439E+01 -.482E+01 -.514E-03 -.528E-02 -.212E-02
-.187E+03 0.109E+03 0.413E+02 0.194E+03 -.112E+03 -.409E+02 -.695E+01 0.269E+01 -.356E+00 -.200E-02 0.539E-02 -.321E-02
0.190E+03 -.503E+02 -.855E+02 -.195E+03 0.525E+02 0.894E+02 0.526E+01 -.216E+01 -.390E+01 -.810E-03 -.136E-02 -.188E-02
-.205E+02 -.748E+02 0.938E+01 0.222E+02 0.802E+02 -.859E+01 -.175E+01 -.537E+01 -.791E+00 0.668E-03 -.914E-03 0.917E-04
0.609E+02 -.293E+02 0.406E+02 -.663E+02 0.295E+02 -.420E+02 0.544E+01 -.145E+00 0.139E+01 0.836E-05 -.695E-03 0.189E-03
-.348E+02 -.693E+00 0.695E+02 0.377E+02 -.154E+01 -.738E+02 -.289E+01 0.223E+01 0.425E+01 0.322E-03 -.497E-03 0.386E-03
0.287E+02 -.604E+02 -.415E+02 -.322E+02 0.647E+02 0.425E+02 0.348E+01 -.428E+01 -.961E+00 -.142E-02 0.937E-03 0.645E-04
-.700E+02 -.348E+02 -.126E+02 0.749E+02 0.369E+02 0.110E+02 -.492E+01 -.214E+01 0.170E+01 0.187E-02 0.108E-03 -.706E-03
-.180E+02 0.236E+02 -.715E+02 0.187E+02 -.264E+02 0.764E+02 -.760E+00 0.284E+01 -.487E+01 0.205E-03 -.144E-02 0.132E-02
-.647E+02 -.261E+02 0.331E+02 0.682E+02 0.301E+02 -.352E+02 -.342E+01 -.399E+01 0.202E+01 -.159E-03 0.369E-03 -.395E-03
-.282E+02 0.645E+02 0.413E+02 0.287E+02 -.693E+02 -.444E+02 -.518E+00 0.476E+01 0.317E+01 -.849E-04 0.643E-03 -.535E-03
-.455E+02 0.366E+02 -.510E+02 0.469E+02 -.378E+02 0.563E+02 -.140E+01 0.119E+01 -.537E+01 0.156E-03 0.987E-03 0.269E-03
0.168E+02 -.596E+02 -.458E+02 -.151E+02 0.640E+02 0.487E+02 -.171E+01 -.439E+01 -.293E+01 0.113E-03 0.208E-03 0.572E-03
0.456E+02 0.409E+02 -.508E+02 -.474E+02 -.449E+02 0.544E+02 0.186E+01 0.395E+01 -.359E+01 -.615E-03 -.384E-03 0.199E-03
0.664E+02 -.247E+02 0.280E+02 -.708E+02 0.264E+02 -.313E+02 0.432E+01 -.168E+01 0.328E+01 -.600E-03 0.147E-03 -.477E-03
0.230E+02 0.468E+02 0.197E+02 -.231E+02 -.468E+02 -.197E+02 0.665E-01 -.158E-01 0.237E-01 0.309E-03 0.159E-02 -.705E-03
-----------------------------------------------------------------------------------------------
-.109E+02 -.328E+02 -.112E+02 -.213E-13 0.121E-12 0.131E-12 0.109E+02 0.328E+02 0.113E+02 -.445E-02 -.136E-01 -.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10555 6.40923 4.84539 0.033935 0.005357 -0.049378
5.68240 7.91177 4.50977 0.011480 -0.022455 0.022825
5.54018 6.10032 6.38960 0.000477 -0.012106 0.031938
5.74554 5.25521 3.83089 0.035053 0.009550 0.043142
3.50510 6.26035 4.56961 -0.059010 0.006558 -0.004132
5.45840 8.63575 3.29646 -0.010793 0.034429 0.020152
6.07116 7.01813 7.34776 -0.007234 0.014694 0.005755
7.12114 4.84007 3.92813 -0.045115 0.029882 0.015113
2.49097 6.80784 5.41407 0.059152 0.037041 -0.017570
5.80045 9.66855 3.45255 0.002158 -0.006811 -0.001059
4.38905 8.65526 3.03036 0.005440 -0.023153 -0.009500
6.02827 8.19061 2.46490 -0.011483 -0.002783 -0.019357
5.37759 7.85548 7.53069 0.023251 -0.016627 -0.008344
7.03628 7.42932 7.01174 -0.015700 0.001337 0.005627
6.21811 6.46730 8.28734 0.005332 -0.002488 -0.004154
7.78180 5.62729 3.53400 0.002590 0.000682 -0.004212
7.22228 3.93289 3.31892 0.020458 -0.018654 -0.009481
7.39032 4.61527 4.97178 0.012644 -0.010632 -0.026850
2.84970 7.67749 5.99261 -0.027206 -0.020665 -0.016790
2.13010 6.03941 6.11401 -0.000071 -0.016928 0.026477
1.65617 7.13325 4.77816 -0.033183 0.009775 -0.011561
4.78316 3.76687 3.49715 -0.002173 0.003998 0.011359
-----------------------------------------------------------------------------------
total drift: 0.005720 0.005912 0.018360
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0639809361 eV
energy without entropy= -116.0076068308 energy(sigma->0) = -116.04518957
d Force = 0.1696396E-03[ 0.186E-05, 0.337E-03] d Energy = 0.1926509E-03-0.230E-04
d Force = 0.3546990E+00[ 0.359E+00, 0.351E+00] d Ewald = 0.3546995E+00-0.535E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2071784E-03 (-0.2484215E-01)
number of electron 57.0000000 magnetization
augmentation part 3.0686458 magnetization
free energy = -0.116064187236E+03 energy without entropy= -0.116007812403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3263555E-03 (-0.4366221E-03)
number of electron 57.0000000 magnetization
augmentation part 3.0698828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
1.0851
free energy = -0.116064513591E+03 energy without entropy= -0.116008138511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.2984878E-04 (-0.1159227E-04)
number of electron 57.0000000 magnetization
augmentation part 3.0695730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
0.9373 2.4697
free energy = -0.116064483743E+03 energy without entropy= -0.116008108770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1637542E-05 (-0.1060672E-04)
number of electron 57.0000000 magnetization
augmentation part 3.0691294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
2.3833 0.9171 0.9171
free energy = -0.116064482105E+03 energy without entropy= -0.116008107149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 186( 5) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1998525E-05 (-0.1874610E-05)
number of electron 57.0000000 magnetization
augmentation part 3.0691294 magnetization
free energy = -0.116064480107E+03 energy without entropy= -0.116008105080E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5962 2 -79.7897 3 -79.7806 4 -80.2405 5 -79.7096
6 -58.8693 7 -58.9090 8 -58.9498 9 -58.9338 10 -41.1010
11 -41.1244 12 -41.1416 13 -41.1452 14 -41.1114 15 -41.1435
16 -41.2919 17 -41.1836 18 -41.1977 19 -41.2635 20 -41.1030
21 -41.1704 22 -39.1505
E-fermi : -2.9004 XC(G=0): -2.5357 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4376 2.00000
3 -24.2676 2.00000
4 -24.2111 2.00000
5 -16.6853 2.00000
6 -16.1148 2.00000
7 -16.0095 2.00000
8 -15.8844 2.00000
9 -12.5869 2.00000
10 -11.3942 2.00000
11 -11.2203 2.00000
12 -11.1961 2.00000
13 -10.3394 2.00000
14 -10.2403 2.00000
15 -10.1161 2.00000
16 -10.0682 2.00000
17 -10.0172 2.00000
18 -9.7988 2.00000
19 -9.6809 2.00000
20 -9.6220 2.00000
21 -7.6068 2.00000
22 -7.1347 2.00000
23 -6.8552 2.00000
24 -6.6070 2.00000
25 -6.4381 2.00000
26 -6.2371 2.00000
27 -6.0511 2.00000
28 -5.7040 2.00000
29 -2.8965 0.96646
30 -0.2322 -0.00000
31 0.7003 -0.00000
32 0.8566 -0.00000
33 1.0107 -0.00000
34 1.0570 -0.00000
35 1.1885 -0.00000
36 1.2627 -0.00000
37 1.8656 -0.00000
38 1.8924 -0.00000
39 2.0750 -0.00000
40 2.1424 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2183 2.00000
2 -24.4380 2.00000
3 -24.2681 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4380 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.885 -6.849 0.007 0.115 -0.093 -0.008 -0.048 0.034
-6.849 3.825 0.034 -0.055 0.053 -0.004 0.025 -0.019
0.007 0.034 5.827 0.054 0.259 -1.912 -0.031 -0.113
0.115 -0.055 0.054 5.869 0.335 -0.031 -1.926 -0.143
-0.093 0.053 0.259 0.335 5.940 -0.113 -0.143 -1.931
-0.008 -0.004 -1.912 -0.031 -0.113 0.651 0.014 0.045
-0.048 0.025 -0.031 -1.926 -0.143 0.014 0.657 0.056
0.034 -0.019 -0.113 -0.143 -1.931 0.045 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 808.41285 362.10618 620.85944 -186.45717 82.65539 -40.72635
Hartree 1497.70625 1173.52855 1347.93883 -133.49910 50.27878 -42.10681
E(xc) -233.51370 -233.62623 -233.56074 -0.02625 0.18398 0.06133
Local -2924.34086 -2165.17119 -2588.45890 314.84648 -126.93830 85.07223
n-local -115.69604 -119.64178 -117.58277 -1.32793 0.72870 0.13869
augment 21.81211 22.76783 22.07124 0.38205 -0.45669 -0.14605
Kinetic 929.70216 943.74221 932.72387 6.00233 -6.39450 -2.25901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6696904 -4.0468939 -3.7614934 -0.0795910 0.0573741 0.0340264
in kB -5.8794948 -6.4838417 -6.0265794 -0.1275189 0.0919236 0.0545163
external PRESSURE = -6.1299720 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 0.183E+02 0.486E+01 -.122E+02 -.163E+02 -.372E+01 0.346E+00 -.204E+01 -.114E+01 0.236E-02 0.149E-02 -.333E-02
-.117E+03 -.200E+03 -.417E+02 0.135E+03 0.211E+03 0.677E+02 -.180E+02 -.116E+02 -.260E+02 0.545E-02 -.223E-02 0.137E-02
-.977E+01 0.167E+03 -.189E+03 0.429E+01 -.199E+03 0.196E+03 0.547E+01 0.321E+02 -.705E+01 -.506E-02 -.486E-02 0.179E-02
0.319E+02 0.161E+03 0.183E+03 -.537E+02 -.171E+03 -.205E+03 0.218E+02 0.986E+01 0.224E+02 -.241E-02 0.330E-02 -.667E-02
0.191E+03 0.101E+03 0.133E+03 -.198E+03 -.121E+03 -.162E+03 0.693E+01 0.193E+02 0.291E+02 -.409E-02 0.106E-02 -.926E-02
0.302E+00 -.155E+03 0.160E+03 -.130E+01 0.159E+03 -.166E+03 0.993E+00 -.390E+01 0.574E+01 0.355E-02 -.117E-02 0.921E-03
-.811E+02 -.863E+02 -.186E+03 0.838E+02 0.907E+02 0.191E+03 -.275E+01 -.438E+01 -.481E+01 -.864E-04 -.229E-02 -.141E-02
-.187E+03 0.109E+03 0.416E+02 0.194E+03 -.111E+03 -.412E+02 -.694E+01 0.267E+01 -.363E+00 -.220E-02 0.604E-02 -.340E-02
0.190E+03 -.504E+02 -.856E+02 -.195E+03 0.526E+02 0.895E+02 0.523E+01 -.218E+01 -.390E+01 0.234E-02 0.126E-02 -.401E-02
-.205E+02 -.748E+02 0.933E+01 0.223E+02 0.802E+02 -.854E+01 -.176E+01 -.538E+01 -.795E+00 0.566E-03 -.292E-03 -.104E-03
0.608E+02 -.292E+02 0.408E+02 -.662E+02 0.293E+02 -.422E+02 0.544E+01 -.130E+00 0.141E+01 -.813E-04 -.187E-03 -.190E-03
-.349E+02 -.694E+00 0.695E+02 0.378E+02 -.153E+01 -.737E+02 -.289E+01 0.223E+01 0.424E+01 0.448E-03 -.278E-03 0.479E-04
0.287E+02 -.604E+02 -.416E+02 -.321E+02 0.646E+02 0.425E+02 0.347E+01 -.427E+01 -.966E+00 -.682E-03 0.770E-03 0.266E-05
-.699E+02 -.348E+02 -.126E+02 0.748E+02 0.369E+02 0.109E+02 -.490E+01 -.214E+01 0.171E+01 0.954E-03 0.268E-03 -.675E-03
-.181E+02 0.236E+02 -.714E+02 0.189E+02 -.264E+02 0.763E+02 -.768E+00 0.284E+01 -.486E+01 0.126E-03 -.731E-03 0.103E-02
-.647E+02 -.263E+02 0.330E+02 0.681E+02 0.302E+02 -.350E+02 -.341E+01 -.400E+01 0.201E+01 -.478E-03 0.606E-03 -.493E-03
-.284E+02 0.644E+02 0.414E+02 0.289E+02 -.691E+02 -.446E+02 -.537E+00 0.474E+01 0.318E+01 -.255E-03 0.276E-03 -.850E-03
-.455E+02 0.368E+02 -.509E+02 0.469E+02 -.380E+02 0.563E+02 -.140E+01 0.121E+01 -.537E+01 -.202E-04 0.866E-03 -.164E-03
0.169E+02 -.598E+02 -.457E+02 -.152E+02 0.642E+02 0.486E+02 -.170E+01 -.441E+01 -.292E+01 0.506E-03 0.665E-03 -.167E-04
0.454E+02 0.408E+02 -.509E+02 -.472E+02 -.447E+02 0.545E+02 0.183E+01 0.393E+01 -.359E+01 -.270E-03 -.337E-03 0.147E-03
0.664E+02 -.244E+02 0.279E+02 -.708E+02 0.261E+02 -.312E+02 0.431E+01 -.165E+01 0.327E+01 -.294E-03 0.546E-03 -.104E-02
0.230E+02 0.469E+02 0.194E+02 -.231E+02 -.469E+02 -.194E+02 0.665E-01 -.155E-01 0.238E-01 0.303E-03 0.745E-03 -.108E-02
-----------------------------------------------------------------------------------------------
-.109E+02 -.328E+02 -.113E+02 -.746E-13 -.114E-12 -.249E-13 0.109E+02 0.328E+02 0.113E+02 0.682E-03 0.552E-02 -.274E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10475 6.40977 4.84495 0.011454 -0.034049 -0.015842
5.68287 7.91116 4.51108 0.008361 0.006112 0.014413
5.53779 6.09874 6.39051 -0.014592 -0.003599 -0.002076
5.74413 5.25531 3.83032 0.030303 0.013046 0.035687
3.50347 6.26042 4.56833 -0.006785 0.011620 -0.013231
5.45938 8.63628 3.29779 -0.001467 -0.005719 0.001665
6.07097 7.01642 7.34759 0.015007 0.021942 0.016895
7.12036 4.84292 3.92632 -0.026040 0.009964 -0.004877
2.49093 6.80850 5.41289 -0.009764 0.010785 -0.007887
5.80138 9.66856 3.45441 -0.000624 0.003768 0.000971
4.39060 8.65324 3.02845 0.011154 -0.014384 0.003434
6.03070 8.19000 2.46728 -0.013285 0.010225 -0.011830
5.37793 7.85448 7.53196 0.029794 -0.029196 -0.006774
7.03593 7.42844 7.00879 -0.040005 -0.012579 0.019206
6.22012 6.46456 8.28729 0.003004 0.016098 -0.027662
7.78049 5.63248 3.53505 -0.006938 -0.003906 -0.000978
7.22498 3.93682 3.31468 0.010987 0.004592 0.000100
7.38942 4.61484 4.96890 0.016743 -0.008782 -0.014315
2.84762 7.68043 5.98861 -0.018139 -0.010942 -0.015336
2.13335 6.04030 6.11703 0.006381 0.016245 -0.001757
1.65307 7.13028 4.77669 -0.003267 -0.004309 0.019066
4.78347 3.76367 3.50693 -0.002284 0.003066 0.011124
-----------------------------------------------------------------------------------
total drift: -0.000913 -0.001806 0.009179
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0644801065 eV
energy without entropy= -116.0081050802 energy(sigma->0) = -116.04568843
d Force = 0.4581205E-03[ 0.225E-03, 0.692E-03] d Energy = 0.4991704E-03-0.410E-04
d Force = 0.2126773E+00[ 0.220E+00, 0.205E+00] d Ewald = 0.2126806E+00-0.328E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000499 1 .order -0.000458 -0.000692 -0.000225
(g-gl).g = 0.188E-02 g.g = 0.151E-02 gl.gl = 0.188E-02
g(Force) = 0.151E-02 g(Stress)= 0.000E+00 ortho = 0.541E-05
gamma = 0.99681
trial = 0.45720
opt step = 0.58823 (harmonic = 0.67714) maximal distance =0.01257889
next E = -116.064513 (d E = -0.00053)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2401633E-04 (-0.2045354E-02)
number of electron 56.9999999 magnetization
augmentation part 3.0690416 magnetization
free energy = -0.116064506121E+03 energy without entropy= -0.116008130872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2854723E-04 (-0.3653115E-04)
number of electron 56.9999999 magnetization
augmentation part 3.0693716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
1.0823
free energy = -0.116064534669E+03 energy without entropy= -0.116008159354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 187( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2581218E-05 (-0.8507360E-06)
number of electron 56.9999999 magnetization
augmentation part 3.0693716 magnetization
free energy = -0.116064532087E+03 energy without entropy= -0.116008156804E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5971 2 -79.7926 3 -79.7803 4 -80.2416 5 -79.7104
6 -58.8700 7 -58.9076 8 -58.9497 9 -58.9332 10 -41.1044
11 -41.1245 12 -41.1411 13 -41.1426 14 -41.1079 15 -41.1413
16 -41.2933 17 -41.1807 18 -41.1966 19 -41.2636 20 -41.0975
21 -41.1668 22 -39.1510
E-fermi : -2.9005 XC(G=0): -2.5347 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.4385 2.00000
3 -24.2683 2.00000
4 -24.2119 2.00000
5 -16.6838 2.00000
6 -16.1139 2.00000
7 -16.0090 2.00000
8 -15.8822 2.00000
9 -12.5870 2.00000
10 -11.3944 2.00000
11 -11.2200 2.00000
12 -11.1963 2.00000
13 -10.3395 2.00000
14 -10.2397 2.00000
15 -10.1166 2.00000
16 -10.0673 2.00000
17 -10.0160 2.00000
18 -9.7975 2.00000
19 -9.6795 2.00000
20 -9.6221 2.00000
21 -7.6072 2.00000
22 -7.1349 2.00000
23 -6.8555 2.00000
24 -6.6064 2.00000
25 -6.4394 2.00000
26 -6.2377 2.00000
27 -6.0510 2.00000
28 -5.7042 2.00000
29 -2.8966 0.96656
30 -0.2318 -0.00000
31 0.7000 -0.00000
32 0.8569 -0.00000
33 1.0107 -0.00000
34 1.0570 -0.00000
35 1.1893 -0.00000
36 1.2629 -0.00000
37 1.8660 -0.00000
38 1.8931 -0.00000
39 2.0763 -0.00000
40 2.1421 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4389 2.00000
3 -24.2688 2.00000
4 -24.2124 2.00000
5 -16.6834 2.00000
6 -16.1138 2.00000
7 -16.0092 2.00000
8 -15.8839 2.00000
9 -12.5864 2.00000
10 -11.3942 2.00000
11 -11.2205 2.00000
12 -11.1958 2.00000
13 -10.3419 2.00000
14 -10.2404 2.00000
15 -10.1176 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
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0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
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0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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0.010 0.032 5.830 0.054 0.261 -1.913 -0.031 -0.113
0.111 -0.053 0.054 5.865 0.333 -0.031 -1.925 -0.142
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0.033 -0.018 -0.113 -0.142 -1.930 0.045 0.056 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 808.57479 362.09559 620.64436 -186.15085 82.53981 -40.90001
Hartree 1497.88608 1173.41352 1347.83616 -133.32039 50.17077 -42.20366
E(xc) -233.50792 -233.62076 -233.55540 -0.02607 0.18366 0.06118
Local -2924.67416 -2165.01805 -2588.15448 314.38017 -126.70913 85.33488
n-local -115.69535 -119.62579 -117.58277 -1.31885 0.72315 0.13597
augment 21.81398 22.76890 22.07477 0.38041 -0.45618 -0.14528
Kinetic 929.67917 943.69440 932.71638 5.97723 -6.38087 -2.25781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6758827 -4.0446511 -3.7734419 -0.0783523 0.0712074 0.0252627
in kB -5.8894159 -6.4802483 -6.0457231 -0.1255342 0.1140869 0.0404753
external PRESSURE = -6.1384624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 0.183E+02 0.481E+01 -.122E+02 -.163E+02 -.369E+01 0.332E+00 -.205E+01 -.113E+01 0.126E-02 0.282E-02 -.229E-02
-.117E+03 -.200E+03 -.417E+02 0.135E+03 0.211E+03 0.677E+02 -.180E+02 -.116E+02 -.260E+02 -.235E-02 0.704E-02 -.116E-01
-.963E+01 0.167E+03 -.189E+03 0.410E+01 -.199E+03 0.196E+03 0.549E+01 0.321E+02 -.705E+01 0.158E-01 0.148E-01 -.960E-02
0.320E+02 0.161E+03 0.183E+03 -.538E+02 -.171E+03 -.205E+03 0.218E+02 0.988E+01 0.224E+02 0.971E-02 0.283E-02 -.181E-02
0.191E+03 0.101E+03 0.133E+03 -.198E+03 -.121E+03 -.163E+03 0.692E+01 0.193E+02 0.291E+02 0.154E-01 0.421E-02 0.316E-02
0.299E+00 -.155E+03 0.160E+03 -.129E+01 0.159E+03 -.166E+03 0.994E+00 -.391E+01 0.574E+01 -.319E-02 0.200E-03 -.332E-02
-.811E+02 -.863E+02 -.186E+03 0.839E+02 0.907E+02 0.191E+03 -.275E+01 -.438E+01 -.481E+01 0.115E-02 0.540E-02 0.122E-02
-.187E+03 0.109E+03 0.417E+02 0.194E+03 -.111E+03 -.413E+02 -.694E+01 0.266E+01 -.367E+00 0.114E-02 -.480E-02 0.676E-03
0.190E+03 -.505E+02 -.856E+02 -.195E+03 0.527E+02 0.895E+02 0.522E+01 -.218E+01 -.390E+01 0.401E-03 0.817E-03 0.106E-02
-.205E+02 -.748E+02 0.932E+01 0.223E+02 0.802E+02 -.852E+01 -.176E+01 -.538E+01 -.796E+00 -.633E-03 -.784E-03 -.108E-02
0.608E+02 -.292E+02 0.408E+02 -.662E+02 0.293E+02 -.422E+02 0.543E+01 -.126E+00 0.141E+01 0.887E-03 0.230E-03 0.171E-04
-.349E+02 -.696E+00 0.695E+02 0.378E+02 -.152E+01 -.737E+02 -.289E+01 0.223E+01 0.423E+01 -.129E-02 0.458E-03 -.248E-03
0.286E+02 -.604E+02 -.416E+02 -.321E+02 0.646E+02 0.425E+02 0.347E+01 -.427E+01 -.967E+00 0.823E-03 0.132E-03 -.301E-03
-.699E+02 -.348E+02 -.126E+02 0.747E+02 0.369E+02 0.109E+02 -.490E+01 -.213E+01 0.171E+01 -.708E-03 0.624E-03 0.711E-03
-.181E+02 0.236E+02 -.714E+02 0.189E+02 -.264E+02 0.762E+02 -.771E+00 0.284E+01 -.485E+01 -.266E-03 0.153E-02 -.182E-04
-.647E+02 -.263E+02 0.330E+02 0.681E+02 0.303E+02 -.350E+02 -.341E+01 -.400E+01 0.200E+01 0.246E-03 -.118E-02 -.636E-04
-.284E+02 0.643E+02 0.414E+02 0.289E+02 -.690E+02 -.446E+02 -.542E+00 0.474E+01 0.318E+01 -.405E-03 -.581E-03 0.131E-02
-.455E+02 0.368E+02 -.509E+02 0.469E+02 -.380E+02 0.563E+02 -.140E+01 0.122E+01 -.537E+01 0.230E-03 -.286E-03 -.424E-03
0.169E+02 -.598E+02 -.456E+02 -.152E+02 0.642E+02 0.485E+02 -.170E+01 -.441E+01 -.292E+01 0.767E-03 -.500E-03 0.543E-03
0.454E+02 0.408E+02 -.510E+02 -.472E+02 -.447E+02 0.546E+02 0.182E+01 0.393E+01 -.359E+01 -.310E-03 0.458E-03 -.707E-03
0.664E+02 -.244E+02 0.279E+02 -.707E+02 0.260E+02 -.312E+02 0.431E+01 -.164E+01 0.326E+01 0.762E-03 0.628E-03 0.166E-03
0.230E+02 0.470E+02 0.194E+02 -.230E+02 -.470E+02 -.194E+02 0.665E-01 -.154E-01 0.239E-01 0.394E-03 0.214E-03 -.130E-02
-----------------------------------------------------------------------------------------------
-.109E+02 -.329E+02 -.113E+02 -.142E-12 0.149E-12 -.135E-12 0.109E+02 0.328E+02 0.113E+02 0.399E-01 0.343E-01 -.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10451 6.40993 4.84483 0.004833 -0.044985 -0.006157
5.68300 7.91099 4.51145 0.006716 0.012692 0.011139
5.53710 6.09829 6.39077 -0.018642 -0.002360 -0.011193
5.74373 5.25534 3.83015 0.031160 0.015213 0.035789
3.50301 6.26044 4.56796 0.005700 0.013481 -0.014626
5.45966 8.63643 3.29817 0.002788 -0.017192 -0.002588
6.07091 7.01593 7.34755 0.021635 0.022297 0.019617
7.12013 4.84374 3.92580 -0.022323 0.007553 -0.012290
2.49091 6.80868 5.41255 -0.028620 0.003916 -0.005893
5.80165 9.66856 3.45494 -0.000909 0.007045 0.001728
4.39105 8.65266 3.02791 0.011761 -0.011937 0.006797
6.03140 8.18983 2.46796 -0.013076 0.013499 -0.010139
5.37803 7.85420 7.53233 0.030435 -0.031779 -0.006327
7.03582 7.42818 7.00795 -0.045425 -0.016536 0.022379
6.22070 6.46378 8.28728 0.002553 0.020003 -0.033332
7.78012 5.63397 3.53535 -0.010041 -0.005189 -0.000284
7.22575 3.93795 3.31347 0.008315 0.010754 0.001931
7.38916 4.61472 4.96808 0.018071 -0.008104 -0.010295
2.84702 7.68128 5.98747 -0.015090 -0.007657 -0.014814
2.13428 6.04056 6.11790 0.007711 0.024478 -0.009138
1.65218 7.12942 4.77627 0.004674 -0.007985 0.026844
4.78356 3.76275 3.50973 -0.002228 0.002794 0.010854
-----------------------------------------------------------------------------------
total drift: -0.004654 -0.000315 0.009892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0645320874 eV
energy without entropy= -116.0081568041 energy(sigma->0) = -116.04574033
d Force = 0.4908130E-04[ 0.338E-04, 0.644E-04] d Energy = 0.5198087E-04-0.290E-05
d Force = 0.6371916E-01[ 0.643E-01, 0.631E-01] d Ewald = 0.6371924E-01-0.806E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1130932E-03 (-0.8063115E-02)
number of electron 56.9999999 magnetization
augmentation part 3.0683047 magnetization
free energy = -0.116064421575E+03 energy without entropy= -0.116008045885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.9889206E-04 (-0.1368239E-03)
number of electron 56.9999999 magnetization
augmentation part 3.0689894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
1.1156
free energy = -0.116064520467E+03 energy without entropy= -0.116008144622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 188( 3) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9750770E-05 (-0.3265868E-05)
number of electron 56.9999999 magnetization
augmentation part 3.0689894 magnetization
free energy = -0.116064510717E+03 energy without entropy= -0.116008134926E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5994 2 -79.7976 3 -79.7787 4 -80.2433 5 -79.7112
6 -58.8729 7 -58.9074 8 -58.9502 9 -58.9332 10 -41.1103
11 -41.1259 12 -41.1401 13 -41.1387 14 -41.1017 15 -41.1365
16 -41.2935 17 -41.1764 18 -41.1962 19 -41.2640 20 -41.0878
21 -41.1591 22 -39.1509
E-fermi : -2.9003 XC(G=0): -2.5325 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2197 2.00000
2 -24.4402 2.00000
3 -24.2697 2.00000
4 -24.2131 2.00000
5 -16.6812 2.00000
6 -16.1127 2.00000
7 -16.0080 2.00000
8 -15.8783 2.00000
9 -12.5874 2.00000
10 -11.3950 2.00000
11 -11.2197 2.00000
12 -11.1967 2.00000
13 -10.3400 2.00000
14 -10.2387 2.00000
15 -10.1176 2.00000
16 -10.0658 2.00000
17 -10.0140 2.00000
18 -9.7953 2.00000
19 -9.6771 2.00000
20 -9.6224 2.00000
21 -7.6080 2.00000
22 -7.1352 2.00000
23 -6.8559 2.00000
24 -6.6049 2.00000
25 -6.4421 2.00000
26 -6.2386 2.00000
27 -6.0507 2.00000
28 -5.7043 2.00000
29 -2.8964 0.96674
30 -0.2308 -0.00000
31 0.6999 -0.00000
32 0.8574 -0.00000
33 1.0110 -0.00000
34 1.0574 -0.00000
35 1.1905 -0.00000
36 1.2639 -0.00000
37 1.8668 -0.00000
38 1.8943 -0.00000
39 2.0782 -0.00000
40 2.1417 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4406 2.00000
3 -24.2702 2.00000
4 -24.2136 2.00000
5 -16.6808 2.00000
6 -16.1126 2.00000
7 -16.0083 2.00000
8 -15.8799 2.00000
9 -12.5868 2.00000
10 -11.3948 2.00000
11 -11.2203 2.00000
12 -11.1962 2.00000
13 -10.3423 2.00000
14 -10.2394 2.00000
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16 -10.0654 2.00000
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21 -7.6104 2.00000
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23 -6.8557 2.00000
24 -6.6055 2.00000
25 -6.4442 2.00000
26 -6.2392 2.00000
27 -6.0514 2.00000
28 -5.7075 2.00000
29 -2.8982 0.98183
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40 2.1597 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.871 -6.841 0.016 0.104 -0.083 -0.012 -0.044 0.030
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0.016 0.028 5.835 0.054 0.264 -1.915 -0.031 -0.115
0.104 -0.049 0.054 5.857 0.330 -0.031 -1.921 -0.141
-0.083 0.047 0.264 0.330 5.928 -0.115 -0.140 -1.927
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-0.044 0.022 -0.031 -1.921 -0.140 0.014 0.655 0.055
0.030 -0.016 -0.115 -0.141 -1.927 0.046 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 808.89649 362.07310 620.21402 -185.53821 82.30792 -41.24715
Hartree 1498.21763 1173.16566 1347.61467 -132.96725 49.95655 -42.39128
E(xc) -233.49619 -233.60938 -233.54436 -0.02568 0.18303 0.06088
Local -2925.33637 -2164.71564 -2587.55302 313.45266 -126.24999 85.85339
n-local -115.68344 -119.58550 -117.57522 -1.30321 0.71237 0.12969
augment 21.81236 22.76552 22.07614 0.37723 -0.45526 -0.14387
Kinetic 929.62138 943.58811 932.68577 5.92903 -6.35674 -2.25818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7206044 -4.0706152 -3.8344775 -0.0754260 0.0978827 0.0034728
in kB -5.9610680 -6.5218473 -6.1435130 -0.1208458 0.1568254 0.0055641
external PRESSURE = -6.2088094 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 0.183E+02 0.472E+01 -.123E+02 -.163E+02 -.361E+01 0.308E+00 -.208E+01 -.110E+01 0.131E-02 0.407E-02 -.325E-02
-.117E+03 -.200E+03 -.418E+02 0.135E+03 0.211E+03 0.678E+02 -.180E+02 -.116E+02 -.259E+02 -.494E-02 0.137E-01 -.200E-01
-.931E+01 0.167E+03 -.189E+03 0.371E+01 -.199E+03 0.196E+03 0.555E+01 0.321E+02 -.706E+01 0.282E-01 0.251E-01 -.179E-01
0.321E+02 0.161E+03 0.183E+03 -.540E+02 -.171E+03 -.205E+03 0.219E+02 0.992E+01 0.223E+02 0.177E-01 0.276E-02 -.170E-02
0.191E+03 0.101E+03 0.134E+03 -.198E+03 -.121E+03 -.163E+03 0.691E+01 0.194E+02 0.291E+02 0.287E-01 0.547E-02 0.707E-02
0.283E+00 -.155E+03 0.160E+03 -.126E+01 0.159E+03 -.166E+03 0.994E+00 -.394E+01 0.573E+01 -.661E-02 0.101E-02 -.555E-02
-.813E+02 -.862E+02 -.186E+03 0.840E+02 0.906E+02 0.191E+03 -.275E+01 -.437E+01 -.480E+01 0.153E-02 0.965E-02 0.277E-02
-.187E+03 0.109E+03 0.419E+02 0.194E+03 -.111E+03 -.415E+02 -.694E+01 0.265E+01 -.370E+00 0.201E-02 -.104E-01 0.255E-02
0.190E+03 -.506E+02 -.857E+02 -.195E+03 0.528E+02 0.896E+02 0.520E+01 -.219E+01 -.391E+01 0.495E-03 0.694E-03 0.257E-02
-.205E+02 -.748E+02 0.930E+01 0.223E+02 0.802E+02 -.849E+01 -.176E+01 -.538E+01 -.798E+00 -.129E-02 -.105E-02 -.184E-02
0.607E+02 -.291E+02 0.409E+02 -.661E+02 0.292E+02 -.423E+02 0.543E+01 -.118E+00 0.142E+01 0.135E-02 0.600E-03 0.159E-03
-.350E+02 -.697E+00 0.694E+02 0.379E+02 -.152E+01 -.737E+02 -.289E+01 0.223E+01 0.423E+01 -.246E-02 0.894E-03 -.618E-03
0.286E+02 -.603E+02 -.416E+02 -.320E+02 0.646E+02 0.426E+02 0.346E+01 -.427E+01 -.970E+00 0.126E-02 0.401E-03 -.526E-03
-.698E+02 -.348E+02 -.125E+02 0.747E+02 0.369E+02 0.108E+02 -.489E+01 -.213E+01 0.172E+01 -.112E-02 0.123E-02 0.142E-02
-.182E+02 0.236E+02 -.714E+02 0.190E+02 -.264E+02 0.761E+02 -.775E+00 0.284E+01 -.484E+01 -.607E-03 0.269E-02 0.498E-05
-.647E+02 -.263E+02 0.329E+02 0.681E+02 0.303E+02 -.349E+02 -.341E+01 -.400E+01 0.199E+01 0.603E-03 -.251E-02 0.109E-03
-.285E+02 0.642E+02 0.415E+02 0.290E+02 -.689E+02 -.446E+02 -.552E+00 0.473E+01 0.318E+01 -.862E-03 -.129E-02 0.287E-02
-.455E+02 0.369E+02 -.509E+02 0.470E+02 -.381E+02 0.563E+02 -.140E+01 0.123E+01 -.537E+01 0.388E-03 -.831E-03 -.571E-03
0.169E+02 -.599E+02 -.455E+02 -.153E+02 0.643E+02 0.484E+02 -.169E+01 -.442E+01 -.292E+01 0.141E-02 -.912E-03 0.126E-02
0.453E+02 0.407E+02 -.511E+02 -.471E+02 -.446E+02 0.546E+02 0.181E+01 0.391E+01 -.360E+01 -.598E-03 0.555E-03 -.123E-02
0.664E+02 -.242E+02 0.279E+02 -.707E+02 0.258E+02 -.311E+02 0.431E+01 -.163E+01 0.325E+01 0.143E-02 0.112E-02 0.452E-03
0.229E+02 0.470E+02 0.192E+02 -.230E+02 -.470E+02 -.192E+02 0.665E-01 -.152E-01 0.241E-01 0.563E-03 0.157E-03 -.195E-02
-----------------------------------------------------------------------------------------------
-.109E+02 -.329E+02 -.113E+02 -.568E-13 -.568E-13 -.995E-13 0.109E+02 0.329E+02 0.114E+02 0.685E-01 0.530E-01 -.339E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10405 6.41024 4.84457 -0.007689 -0.068823 0.011035
5.68327 7.91064 4.51221 0.004191 0.028190 0.005574
5.53573 6.09739 6.39129 -0.022599 0.004376 -0.030615
5.74292 5.25540 3.82982 0.031074 0.018011 0.033786
3.50208 6.26049 4.56722 0.033270 0.016174 -0.018173
5.46023 8.63674 3.29893 0.007892 -0.040226 -0.012828
6.07080 7.01495 7.34746 0.034479 0.026695 0.025624
7.11968 4.84537 3.92477 -0.013111 -0.002023 -0.022404
2.49089 6.80906 5.41187 -0.067829 -0.010021 -0.000870
5.80219 9.66856 3.45601 -0.002646 0.013022 0.002796
4.39194 8.65151 3.02682 0.014363 -0.007132 0.013942
6.03279 8.18948 2.46933 -0.014135 0.020585 -0.006194
5.37822 7.85363 7.53306 0.033848 -0.038996 -0.005671
7.03562 7.42767 7.00626 -0.059338 -0.024682 0.030156
6.22185 6.46221 8.28726 0.001023 0.030319 -0.046769
7.77937 5.63695 3.53596 -0.016000 -0.008136 0.001463
7.22729 3.94020 3.31104 0.002807 0.023568 0.006883
7.38865 4.61447 4.96643 0.020411 -0.007269 -0.002934
2.84583 7.68297 5.98517 -0.010098 -0.002615 -0.014117
2.13615 6.04107 6.11963 0.010834 0.042844 -0.025276
1.65040 7.12772 4.77543 0.021696 -0.015966 0.044108
4.78374 3.76092 3.51533 -0.002440 0.002105 0.010484
-----------------------------------------------------------------------------------
total drift: -0.004349 0.001939 0.007356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0645107167 eV
energy without entropy= -116.0081349263 energy(sigma->0) = -116.04571879
d Force =-0.1468090E-04[-0.969E-04, 0.676E-04] d Energy =-0.2137073E-04 0.669E-05
d Force = 0.1311299E+00[ 0.134E+00, 0.129E+00] d Ewald = 0.1311307E+00-0.862E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1441709E-04 (-0.2916968E-02)
number of electron 56.9999999 magnetization
augmentation part 3.0691535 magnetization
free energy = -0.116064506050E+03 energy without entropy= -0.116008130512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4433405E-04 (-0.5344375E-04)
number of electron 56.9999999 magnetization
augmentation part 3.0688702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
1.0560
free energy = -0.116064550384E+03 energy without entropy= -0.116008174883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 189( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.4261048E-05 (-0.1425725E-05)
number of electron 56.9999999 magnetization
augmentation part 3.0688702 magnetization
free energy = -0.116064546123E+03 energy without entropy= -0.116008170574E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5992 2 -79.7959 3 -79.7791 4 -80.2433 5 -79.7104
6 -58.8743 7 -58.9089 8 -58.9517 9 -58.9328 10 -41.1087
11 -41.1303 12 -41.1442 13 -41.1431 14 -41.1064 15 -41.1388
16 -41.2913 17 -41.1820 18 -41.2005 19 -41.2632 20 -41.0937
21 -41.1614 22 -39.1509
E-fermi : -2.9006 XC(G=0): -2.5348 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2198 2.00000
2 -24.4401 2.00000
3 -24.2688 2.00000
4 -24.2135 2.00000
5 -16.6835 2.00000
6 -16.1146 2.00000
7 -16.0101 2.00000
8 -15.8810 2.00000
9 -12.5881 2.00000
10 -11.3955 2.00000
11 -11.2210 2.00000
12 -11.1969 2.00000
13 -10.3406 2.00000
14 -10.2401 2.00000
15 -10.1180 2.00000
16 -10.0673 2.00000
17 -10.0155 2.00000
18 -9.7979 2.00000
19 -9.6786 2.00000
20 -9.6231 2.00000
21 -7.6086 2.00000
22 -7.1354 2.00000
23 -6.8564 2.00000
24 -6.6052 2.00000
25 -6.4415 2.00000
26 -6.2392 2.00000
27 -6.0512 2.00000
28 -5.7046 2.00000
29 -2.8966 0.96666
30 -0.2320 -0.00000
31 0.6986 -0.00000
32 0.8562 -0.00000
33 1.0098 -0.00000
34 1.0562 -0.00000
35 1.1902 -0.00000
36 1.2621 -0.00000
37 1.8658 -0.00000
38 1.8920 -0.00000
39 2.0773 -0.00000
40 2.1413 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2202 2.00000
2 -24.4406 2.00000
3 -24.2693 2.00000
4 -24.2139 2.00000
5 -16.6831 2.00000
6 -16.1145 2.00000
7 -16.0103 2.00000
8 -15.8827 2.00000
9 -12.5876 2.00000
10 -11.3953 2.00000
11 -11.2215 2.00000
12 -11.1965 2.00000
13 -10.3429 2.00000
14 -10.2408 2.00000
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18 -9.7981 2.00000
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24 -6.6059 2.00000
25 -6.4436 2.00000
26 -6.2398 2.00000
27 -6.0518 2.00000
28 -5.7078 2.00000
29 -2.8984 0.98175
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40 2.1582 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2202 2.00000
2 -24.4405 2.00000
3 -24.2693 2.00000
4 -24.2140 2.00000
5 -16.6836 2.00000
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8 -15.8813 2.00000
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14 -10.2399 2.00000
15 -10.1210 2.00000
16 -10.0680 2.00000
17 -10.0159 2.00000
18 -9.7988 2.00000
19 -9.6796 2.00000
20 -9.6232 2.00000
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22 -7.1368 2.00000
23 -6.8575 2.00000
24 -6.6062 2.00000
25 -6.4407 2.00000
26 -6.2379 2.00000
27 -6.0522 2.00000
28 -5.7056 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2202 2.00000
2 -24.4405 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4402 2.00000
3 -24.2688 2.00000
4 -24.2136 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.876 -6.844 0.013 0.107 -0.086 -0.011 -0.045 0.031
-6.844 3.822 0.030 -0.051 0.049 -0.002 0.023 -0.017
0.013 0.030 5.833 0.054 0.263 -1.914 -0.031 -0.114
0.107 -0.051 0.054 5.861 0.331 -0.031 -1.923 -0.141
-0.086 0.049 0.263 0.331 5.931 -0.114 -0.141 -1.928
-0.011 -0.002 -1.914 -0.031 -0.114 0.652 0.014 0.045
-0.045 0.023 -0.031 -1.923 -0.141 0.014 0.656 0.056
0.031 -0.017 -0.114 -0.141 -1.928 0.045 0.056 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 808.70728 362.08656 620.46763 -185.89921 82.44468 -41.04263
Hartree 1498.00688 1173.32153 1347.74909 -133.18380 50.08359 -42.27533
E(xc) -233.50156 -233.61415 -233.54904 -0.02600 0.18342 0.06108
Local -2924.94299 -2164.91078 -2587.92036 314.00908 -126.51912 85.54074
n-local -115.68802 -119.60846 -117.57950 -1.31372 0.71907 0.13363
augment 21.81150 22.76560 22.07326 0.37930 -0.45585 -0.14475
Kinetic 929.65693 943.65542 932.70232 5.96071 -6.37268 -2.26070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7024461 -4.0567474 -3.8090695 -0.0736439 0.0831006 0.0120345
in kB -5.9319752 -6.4996288 -6.1028049 -0.1179906 0.1331419 0.0192815
external PRESSURE = -6.1781363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 0.183E+02 0.478E+01 -.123E+02 -.163E+02 -.366E+01 0.324E+00 -.207E+01 -.112E+01 0.602E-03 -.110E-02 -.279E-03
-.117E+03 -.200E+03 -.418E+02 0.135E+03 0.211E+03 0.677E+02 -.180E+02 -.116E+02 -.260E+02 0.590E-02 -.868E-02 0.108E-01
-.946E+01 0.167E+03 -.189E+03 0.394E+01 -.199E+03 0.196E+03 0.552E+01 0.321E+02 -.706E+01 -.191E-01 -.165E-01 0.118E-01
0.320E+02 0.161E+03 0.183E+03 -.539E+02 -.171E+03 -.205E+03 0.219E+02 0.989E+01 0.224E+02 -.115E-01 0.375E-03 -.368E-02
0.191E+03 0.101E+03 0.133E+03 -.198E+03 -.121E+03 -.163E+03 0.693E+01 0.193E+02 0.291E+02 -.189E-01 -.171E-02 -.101E-01
0.281E+00 -.155E+03 0.160E+03 -.128E+01 0.159E+03 -.166E+03 0.993E+00 -.392E+01 0.574E+01 0.591E-02 -.401E-03 0.225E-02
-.812E+02 -.862E+02 -.186E+03 0.840E+02 0.906E+02 0.191E+03 -.275E+01 -.437E+01 -.481E+01 -.845E-03 -.640E-02 -.189E-02
-.187E+03 0.109E+03 0.418E+02 0.194E+03 -.111E+03 -.414E+02 -.695E+01 0.266E+01 -.365E+00 -.134E-02 0.898E-02 -.411E-02
0.190E+03 -.505E+02 -.856E+02 -.195E+03 0.527E+02 0.896E+02 0.522E+01 -.218E+01 -.390E+01 0.934E-03 0.836E-03 -.407E-02
-.205E+02 -.748E+02 0.931E+01 0.223E+02 0.802E+02 -.851E+01 -.176E+01 -.538E+01 -.797E+00 0.105E-02 0.377E-03 0.819E-03
0.607E+02 -.292E+02 0.409E+02 -.662E+02 0.293E+02 -.423E+02 0.543E+01 -.122E+00 0.142E+01 -.534E-03 -.382E-03 -.356E-03
-.349E+02 -.695E+00 0.695E+02 0.378E+02 -.152E+01 -.737E+02 -.289E+01 0.223E+01 0.423E+01 0.166E-02 -.507E-03 0.459E-03
0.286E+02 -.604E+02 -.416E+02 -.320E+02 0.646E+02 0.425E+02 0.347E+01 -.427E+01 -.968E+00 -.845E-03 -.152E-04 0.384E-03
-.699E+02 -.348E+02 -.125E+02 0.747E+02 0.369E+02 0.108E+02 -.489E+01 -.213E+01 0.171E+01 0.839E-03 -.639E-03 -.116E-02
-.182E+02 0.236E+02 -.714E+02 0.189E+02 -.264E+02 0.762E+02 -.773E+00 0.284E+01 -.485E+01 0.403E-03 -.178E-02 0.488E-03
-.647E+02 -.263E+02 0.329E+02 0.681E+02 0.303E+02 -.349E+02 -.341E+01 -.400E+01 0.200E+01 -.716E-03 0.191E-02 -.486E-03
-.284E+02 0.643E+02 0.414E+02 0.290E+02 -.690E+02 -.446E+02 -.547E+00 0.473E+01 0.318E+01 0.375E-03 0.918E-03 -.237E-02
-.455E+02 0.369E+02 -.509E+02 0.469E+02 -.381E+02 0.563E+02 -.140E+01 0.122E+01 -.537E+01 -.299E-03 0.921E-03 -.680E-04
0.169E+02 -.599E+02 -.456E+02 -.152E+02 0.643E+02 0.485E+02 -.170E+01 -.441E+01 -.292E+01 -.578E-03 0.854E-03 -.108E-02
0.453E+02 0.408E+02 -.510E+02 -.471E+02 -.446E+02 0.546E+02 0.182E+01 0.392E+01 -.360E+01 0.386E-03 -.259E-03 0.604E-03
0.664E+02 -.243E+02 0.279E+02 -.707E+02 0.259E+02 -.311E+02 0.431E+01 -.163E+01 0.326E+01 -.885E-03 -.389E-03 -.916E-03
0.230E+02 0.470E+02 0.193E+02 -.230E+02 -.470E+02 -.193E+02 0.666E-01 -.152E-01 0.234E-01 -.165E-03 0.151E-04 0.387E-03
-----------------------------------------------------------------------------------------------
-.108E+02 -.328E+02 -.113E+02 0.639E-13 0.128E-12 -.497E-13 0.109E+02 0.329E+02 0.113E+02 -.377E-01 -.236E-01 -.252E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10432 6.41006 4.84472 -0.002732 -0.057249 0.002065
5.68311 7.91085 4.51176 0.006424 0.020763 0.009166
5.53654 6.09792 6.39098 -0.020625 0.000491 -0.019355
5.74340 5.25537 3.83002 0.029549 0.016071 0.033312
3.50263 6.26046 4.56766 0.019279 0.014787 -0.017796
5.45990 8.63656 3.29848 0.002897 -0.026739 -0.008173
6.07086 7.01553 7.34751 0.026576 0.026025 0.022330
7.11995 4.84441 3.92538 -0.017642 0.000548 -0.014948
2.49090 6.80884 5.41227 -0.045309 -0.002535 -0.002750
5.80187 9.66856 3.45538 -0.002028 0.009465 0.001898
4.39141 8.65219 3.02746 0.014403 -0.009981 0.009978
6.03197 8.18969 2.46852 -0.014140 0.016914 -0.008268
5.37811 7.85397 7.53263 0.033231 -0.035756 -0.006099
7.03574 7.42797 7.00726 -0.052448 -0.019787 0.026190
6.22117 6.46313 8.28727 0.001958 0.025675 -0.040102
7.77981 5.63519 3.53560 -0.011718 -0.006313 0.000682
7.22638 3.93888 3.31247 0.006175 0.017031 0.004956
7.38895 4.61462 4.96740 0.019019 -0.008023 -0.007728
2.84653 7.68197 5.98652 -0.013110 -0.005645 -0.014609
2.13505 6.04077 6.11861 0.009924 0.033328 -0.016522
1.65145 7.12873 4.77592 0.012481 -0.011619 0.034823
4.78364 3.76200 3.51203 -0.002163 0.002547 0.010951
-----------------------------------------------------------------------------------
total drift: -0.006103 -0.003715 0.006551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0645461233 eV
energy without entropy= -116.0081705737 energy(sigma->0) = -116.04575427
d Force = 0.3190040E-04[ 0.669E-05, 0.571E-04] d Energy = 0.3540668E-04-0.351E-05
d Force =-0.7786396E-01[-0.770E-01,-0.787E-01] d Ewald =-0.7786410E-01 0.145E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1404219E-03 (-0.2543095E-01)
number of electron 56.9999998 magnetization
augmentation part 3.0685893 magnetization
free energy = -0.116064690806E+03 energy without entropy= -0.116008314961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3467092E-03 (-0.4326535E-03)
number of electron 56.9999998 magnetization
augmentation part 3.0692310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
free energy = -0.116065037515E+03 energy without entropy= -0.116008661613E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2586898E-04 (-0.1396919E-04)
number of electron 56.9999998 magnetization
augmentation part 3.0690086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
0.9316 2.2944
free energy = -0.116065011646E+03 energy without entropy= -0.116008635855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 190( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2700142E-05 (-0.6131731E-05)
number of electron 56.9999998 magnetization
augmentation part 3.0690086 magnetization
free energy = -0.116065008946E+03 energy without entropy= -0.116008633180E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5987 2 -79.7908 3 -79.7709 4 -80.2481 5 -79.7078
6 -58.8726 7 -58.9046 8 -58.9533 9 -58.9325 10 -41.1056
11 -41.1304 12 -41.1434 13 -41.1504 14 -41.1169 15 -41.1447
16 -41.2912 17 -41.1797 18 -41.1957 19 -41.2642 20 -41.0917
21 -41.1656 22 -39.1538
E-fermi : -2.9044 XC(G=0): -2.5391 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2202 2.00000
2 -24.4460 2.00000
3 -24.2616 2.00000
4 -24.2029 2.00000
5 -16.6835 2.00000
6 -16.1141 2.00000
7 -16.0103 2.00000
8 -15.8815 2.00000
9 -12.5880 2.00000
10 -11.3951 2.00000
11 -11.2166 2.00000
12 -11.1975 2.00000
13 -10.3443 2.00000
14 -10.2394 2.00000
15 -10.1153 2.00000
16 -10.0669 2.00000
17 -10.0151 2.00000
18 -9.7943 2.00000
19 -9.6793 2.00000
20 -9.6208 2.00000
21 -7.6077 2.00000
22 -7.1347 2.00000
23 -6.8556 2.00000
24 -6.6063 2.00000
25 -6.4440 2.00000
26 -6.2354 2.00000
27 -6.0490 2.00000
28 -5.7040 2.00000
29 -2.9005 0.96681
30 -0.2337 -0.00000
31 0.6981 -0.00000
32 0.8558 -0.00000
33 1.0084 -0.00000
34 1.0563 -0.00000
35 1.1866 -0.00000
36 1.2614 -0.00000
37 1.8653 -0.00000
38 1.8886 -0.00000
39 2.0712 -0.00000
40 2.1397 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2206 2.00000
2 -24.4464 2.00000
3 -24.2620 2.00000
4 -24.2034 2.00000
5 -16.6831 2.00000
6 -16.1140 2.00000
7 -16.0106 2.00000
8 -15.8831 2.00000
9 -12.5874 2.00000
10 -11.3949 2.00000
11 -11.2171 2.00000
12 -11.1970 2.00000
13 -10.3466 2.00000
14 -10.2401 2.00000
15 -10.1162 2.00000
16 -10.0666 2.00000
17 -10.0143 2.00000
18 -9.7945 2.00000
19 -9.6833 2.00000
20 -9.6210 2.00000
21 -7.6101 2.00000
22 -7.1326 2.00000
23 -6.8554 2.00000
24 -6.6069 2.00000
25 -6.4461 2.00000
26 -6.2360 2.00000
27 -6.0496 2.00000
28 -5.7072 2.00000
29 -2.9023 0.98183
30 0.0109 -0.00000
31 0.2269 -0.00000
32 0.7779 -0.00000
33 1.0785 -0.00000
34 1.3391 -0.00000
35 1.3651 -0.00000
36 1.4193 -0.00000
37 1.6096 -0.00000
38 1.6402 -0.00000
39 1.8037 -0.00000
40 2.1582 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2206 2.00000
2 -24.4464 2.00000
3 -24.2620 2.00000
4 -24.2034 2.00000
5 -16.6836 2.00000
6 -16.1145 2.00000
7 -16.0105 2.00000
8 -15.8817 2.00000
9 -12.5883 2.00000
10 -11.3958 2.00000
11 -11.2171 2.00000
12 -11.1977 2.00000
13 -10.3434 2.00000
14 -10.2392 2.00000
15 -10.1182 2.00000
16 -10.0676 2.00000
17 -10.0155 2.00000
18 -9.7952 2.00000
19 -9.6803 2.00000
20 -9.6210 2.00000
21 -7.6080 2.00000
22 -7.1360 2.00000
23 -6.8568 2.00000
24 -6.6073 2.00000
25 -6.4431 2.00000
26 -6.2341 2.00000
27 -6.0500 2.00000
28 -5.7051 2.00000
29 -2.9074 1.02529
30 -0.0863 -0.00000
31 0.3469 -0.00000
32 0.8595 -0.00000
33 0.9324 -0.00000
34 1.1954 -0.00000
35 1.2056 -0.00000
36 1.4730 -0.00000
37 1.5899 -0.00000
38 1.6949 -0.00000
39 1.9837 -0.00000
40 2.2812 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2206 2.00000
2 -24.4463 2.00000
3 -24.2620 2.00000
4 -24.2034 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2206 2.00000
2 -24.4464 2.00000
3 -24.2620 2.00000
4 -24.2034 2.00000
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band No. band energies occupation
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4 -24.2030 2.00000
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25 -6.4440 2.00000
26 -6.2315 2.00000
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28 -5.7058 2.00000
29 -2.9075 1.02594
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36 1.2158 -0.00000
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38 2.0732 -0.00000
39 2.2598 -0.00000
40 2.3116 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.871 -6.841 -0.001 0.100 -0.083 -0.005 -0.043 0.030
-6.841 3.820 0.039 -0.046 0.048 -0.006 0.021 -0.016
-0.001 0.039 5.829 0.063 0.255 -1.913 -0.035 -0.111
0.100 -0.046 0.063 5.862 0.327 -0.035 -1.923 -0.139
-0.083 0.048 0.255 0.327 5.928 -0.111 -0.139 -1.927
-0.005 -0.006 -1.913 -0.035 -0.111 0.652 0.015 0.044
-0.043 0.021 -0.035 -1.923 -0.139 0.015 0.656 0.055
0.030 -0.016 -0.111 -0.139 -1.927 0.044 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 810.03708 361.50427 619.97240 -185.46218 81.98818 -41.72679
Hartree 1498.86915 1172.96707 1347.47388 -132.68610 49.70921 -42.64135
E(xc) -233.50502 -233.61840 -233.55517 -0.02492 0.18032 0.06025
Local -2927.04811 -2164.00698 -2587.20862 313.05900 -125.71920 86.54410
n-local -115.69458 -119.61039 -117.57544 -1.31438 0.73981 0.12316
augment 21.80502 22.76241 22.07178 0.37681 -0.45475 -0.14125
Kinetic 929.62872 943.65223 932.74034 5.92848 -6.35259 -2.23893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6602105 -4.1022532 -3.8333036 -0.1232803 0.0909826 -0.0208086
in kB -5.8643064 -6.5725370 -6.1416322 -0.1975170 0.1457702 -0.0333390
external PRESSURE = -6.1928252 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.181E+02 0.468E+01 -.124E+02 -.161E+02 -.354E+01 0.296E+00 -.201E+01 -.110E+01 0.350E-02 -.261E-02 -.444E-02
-.117E+03 -.200E+03 -.421E+02 0.135E+03 0.211E+03 0.681E+02 -.180E+02 -.116E+02 -.260E+02 0.731E-02 0.873E-03 0.505E-03
-.892E+01 0.167E+03 -.190E+03 0.330E+01 -.199E+03 0.197E+03 0.563E+01 0.321E+02 -.715E+01 -.440E-02 -.313E-02 0.346E-02
0.322E+02 0.162E+03 0.183E+03 -.542E+02 -.171E+03 -.205E+03 0.219E+02 0.994E+01 0.223E+02 0.623E-03 0.306E-02 -.486E-02
0.191E+03 0.101E+03 0.134E+03 -.198E+03 -.120E+03 -.163E+03 0.694E+01 0.193E+02 0.292E+02 -.388E-02 -.108E-02 -.119E-01
0.225E+00 -.155E+03 0.160E+03 -.121E+01 0.159E+03 -.166E+03 0.994E+00 -.393E+01 0.573E+01 0.348E-02 -.284E-02 0.435E-03
-.813E+02 -.859E+02 -.186E+03 0.840E+02 0.903E+02 0.190E+03 -.277E+01 -.438E+01 -.481E+01 0.141E-02 -.104E-02 0.128E-02
-.188E+03 0.108E+03 0.422E+02 0.195E+03 -.111E+03 -.418E+02 -.694E+01 0.264E+01 -.350E+00 -.596E-02 0.588E-02 -.404E-02
0.190E+03 -.506E+02 -.855E+02 -.195E+03 0.527E+02 0.894E+02 0.522E+01 -.219E+01 -.390E+01 -.413E-03 -.289E-05 -.401E-02
-.205E+02 -.748E+02 0.926E+01 0.222E+02 0.802E+02 -.847E+01 -.176E+01 -.538E+01 -.801E+00 0.599E-03 -.213E-03 -.162E-03
0.607E+02 -.291E+02 0.410E+02 -.661E+02 0.292E+02 -.424E+02 0.543E+01 -.110E+00 0.143E+01 -.115E-03 -.313E-03 -.254E-03
-.350E+02 -.715E+00 0.694E+02 0.379E+02 -.150E+01 -.737E+02 -.290E+01 0.224E+01 0.423E+01 0.300E-03 -.656E-03 -.116E-03
0.286E+02 -.604E+02 -.416E+02 -.321E+02 0.646E+02 0.426E+02 0.348E+01 -.428E+01 -.973E+00 0.579E-03 -.395E-03 0.112E-03
-.699E+02 -.348E+02 -.124E+02 0.748E+02 0.369E+02 0.107E+02 -.490E+01 -.214E+01 0.174E+01 -.233E-03 -.264E-03 0.487E-03
-.183E+02 0.237E+02 -.714E+02 0.191E+02 -.265E+02 0.762E+02 -.782E+00 0.285E+01 -.485E+01 0.130E-04 0.288E-03 -.118E-03
-.647E+02 -.264E+02 0.328E+02 0.681E+02 0.304E+02 -.348E+02 -.341E+01 -.401E+01 0.198E+01 -.897E-03 -.199E-03 -.495E-03
-.286E+02 0.641E+02 0.416E+02 0.292E+02 -.688E+02 -.447E+02 -.570E+00 0.472E+01 0.318E+01 -.631E-03 0.645E-03 -.508E-03
-.456E+02 0.370E+02 -.509E+02 0.470E+02 -.382E+02 0.562E+02 -.140E+01 0.124E+01 -.536E+01 -.359E-03 0.918E-03 -.485E-03
0.170E+02 -.600E+02 -.454E+02 -.153E+02 0.644E+02 0.483E+02 -.169E+01 -.443E+01 -.291E+01 0.319E-04 0.290E-03 0.269E-03
0.451E+02 0.407E+02 -.512E+02 -.469E+02 -.446E+02 0.548E+02 0.179E+01 0.391E+01 -.361E+01 -.663E-03 -.389E-03 -.126E-03
0.665E+02 -.241E+02 0.279E+02 -.708E+02 0.257E+02 -.311E+02 0.432E+01 -.162E+01 0.326E+01 -.154E-03 0.331E-03 -.745E-03
0.229E+02 0.471E+02 0.191E+02 -.230E+02 -.471E+02 -.191E+02 0.663E-01 -.152E-01 0.240E-01 0.512E-03 0.125E-02 -.116E-02
-----------------------------------------------------------------------------------------------
-.110E+02 -.329E+02 -.112E+02 0.227E-12 -.107E-12 -.131E-12 0.110E+02 0.329E+02 0.112E+02 0.649E-03 0.380E-03 -.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10347 6.40920 4.84434 -0.014985 -0.018316 0.032819
5.68372 7.91076 4.51327 -0.010169 0.002488 0.002437
5.53369 6.09639 6.39140 -0.001051 0.028326 -0.008331
5.74274 5.25585 3.83027 0.015415 0.000498 0.004070
3.50151 6.26090 4.56596 0.026528 0.019435 -0.009970
5.46093 8.63643 3.29958 0.015456 -0.023667 -0.002433
6.07132 7.01449 7.34790 -0.005081 -0.019566 -0.013426
7.11875 4.84722 3.92324 0.024861 -0.014607 -0.004078
2.48975 6.80942 5.41104 -0.030780 -0.017995 0.003876
5.80274 9.66880 3.45725 -0.012289 -0.001608 -0.003329
4.39329 8.64997 3.02584 0.005986 -0.002868 0.017624
6.03401 8.18951 2.47066 -0.004648 0.017096 -0.014410
5.37925 7.85213 7.53373 0.014812 -0.016556 0.002708
7.03411 7.42662 7.00501 -0.022012 -0.011425 0.017708
6.22319 6.46107 8.28626 0.004628 0.021065 -0.027391
7.77825 5.64013 3.53665 -0.017841 -0.007368 0.000363
7.22918 3.94314 3.30845 -0.006419 0.024707 0.002082
7.38854 4.61400 4.96439 0.020109 -0.004918 -0.005268
2.84418 7.68472 5.98225 -0.008182 0.002269 -0.013739
2.13848 6.04245 6.12117 0.003532 0.036769 -0.024115
1.64871 7.12553 4.77533 0.005960 -0.014182 0.032851
4.78389 3.75893 3.52188 -0.003830 0.000425 0.009952
-----------------------------------------------------------------------------------
total drift: 0.000215 0.000748 0.003964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0650089463 eV
energy without entropy= -116.0086331800 energy(sigma->0) = -116.04621702
d Force = 0.4270521E-03[ 0.211E-03, 0.643E-03] d Energy = 0.4628230E-03-0.358E-04
d Force =-0.2522688E+00[-0.245E+00,-0.260E+00] d Ewald =-0.2522683E+00-0.481E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000463 1 .order -0.000427 -0.000643 -0.000211
(g-gl).g = 0.134E-02 g.g = 0.131E-02 gl.gl = 0.151E-02
g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho =-0.433E-04
gamma = 0.88705
trial = 0.50493
opt step = 0.75155 (harmonic = 0.75155) maximal distance =0.01465323
next E = -116.065025 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1418765E-04 (-0.6063947E-02)
number of electron 56.9999998 magnetization
augmentation part 3.0685859 magnetization
free energy = -0.116065025834E+03 energy without entropy= -0.116008649897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8174801E-04 (-0.1042718E-03)
number of electron 56.9999998 magnetization
augmentation part 3.0689961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
1.1447
free energy = -0.116065107582E+03 energy without entropy= -0.116008731603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 191( 3) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5127315E-05 (-0.3450799E-05)
number of electron 56.9999998 magnetization
augmentation part 3.0689961 magnetization
free energy = -0.116065102455E+03 energy without entropy= -0.116008726534E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5986 2 -79.7913 3 -79.7701 4 -80.2541 5 -79.7092
6 -58.8706 7 -58.9037 8 -58.9536 9 -58.9315 10 -41.1039
11 -41.1292 12 -41.1435 13 -41.1529 14 -41.1220 15 -41.1482
16 -41.2930 17 -41.1776 18 -41.1914 19 -41.2638 20 -41.0894
21 -41.1685 22 -39.1556
E-fermi : -2.9067 XC(G=0): -2.5397 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4502 2.00000
3 -24.2593 2.00000
4 -24.1990 2.00000
5 -16.6838 2.00000
6 -16.1143 2.00000
7 -16.0108 2.00000
8 -15.8817 2.00000
9 -12.5884 2.00000
10 -11.3956 2.00000
11 -11.2153 2.00000
12 -11.1984 2.00000
13 -10.3465 2.00000
14 -10.2394 2.00000
15 -10.1146 2.00000
16 -10.0671 2.00000
17 -10.0154 2.00000
18 -9.7924 2.00000
19 -9.6801 2.00000
20 -9.6203 2.00000
21 -7.6079 2.00000
22 -7.1351 2.00000
23 -6.8563 2.00000
24 -6.6084 2.00000
25 -6.4463 2.00000
26 -6.2347 2.00000
27 -6.0492 2.00000
28 -5.7051 2.00000
29 -2.9028 0.96690
30 -0.2338 -0.00000
31 0.6981 -0.00000
32 0.8558 -0.00000
33 1.0084 -0.00000
34 1.0568 -0.00000
35 1.1858 -0.00000
36 1.2617 -0.00000
37 1.8653 -0.00000
38 1.8883 -0.00000
39 2.0693 -0.00000
40 2.1394 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4507 2.00000
3 -24.2597 2.00000
4 -24.1995 2.00000
5 -16.6834 2.00000
6 -16.1142 2.00000
7 -16.0111 2.00000
8 -15.8833 2.00000
9 -12.5879 2.00000
10 -11.3954 2.00000
11 -11.2158 2.00000
12 -11.1979 2.00000
13 -10.3488 2.00000
14 -10.2401 2.00000
15 -10.1155 2.00000
16 -10.0668 2.00000
17 -10.0146 2.00000
18 -9.7926 2.00000
19 -9.6841 2.00000
20 -9.6205 2.00000
21 -7.6104 2.00000
22 -7.1330 2.00000
23 -6.8560 2.00000
24 -6.6090 2.00000
25 -6.4485 2.00000
26 -6.2353 2.00000
27 -6.0499 2.00000
28 -5.7083 2.00000
29 -2.9046 0.98187
30 0.0104 -0.00000
31 0.2275 -0.00000
32 0.7778 -0.00000
33 1.0786 -0.00000
34 1.3391 -0.00000
35 1.3653 -0.00000
36 1.4191 -0.00000
37 1.6094 -0.00000
38 1.6391 -0.00000
39 1.8038 -0.00000
40 2.1588 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4506 2.00000
3 -24.2597 2.00000
4 -24.1995 2.00000
5 -16.6839 2.00000
6 -16.1147 2.00000
7 -16.0111 2.00000
8 -15.8820 2.00000
9 -12.5888 2.00000
10 -11.3964 2.00000
11 -11.2158 2.00000
12 -11.1986 2.00000
13 -10.3457 2.00000
14 -10.2392 2.00000
15 -10.1175 2.00000
16 -10.0678 2.00000
17 -10.0158 2.00000
18 -9.7934 2.00000
19 -9.6811 2.00000
20 -9.6204 2.00000
21 -7.6082 2.00000
22 -7.1364 2.00000
23 -6.8575 2.00000
24 -6.6094 2.00000
25 -6.4454 2.00000
26 -6.2334 2.00000
27 -6.0502 2.00000
28 -5.7062 2.00000
29 -2.9097 1.02528
30 -0.0862 -0.00000
31 0.3469 -0.00000
32 0.8586 -0.00000
33 0.9323 -0.00000
34 1.1955 -0.00000
35 1.2057 -0.00000
36 1.4728 -0.00000
37 1.5896 -0.00000
38 1.6950 -0.00000
39 1.9836 -0.00000
40 2.2808 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4506 2.00000
3 -24.2597 2.00000
4 -24.1996 2.00000
5 -16.6839 2.00000
6 -16.1141 2.00000
7 -16.0118 2.00000
8 -15.8819 2.00000
9 -12.5881 2.00000
10 -11.3960 2.00000
11 -11.2172 2.00000
12 -11.1991 2.00000
13 -10.3469 2.00000
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15 -10.1120 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.2597 2.00000
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band No. band energies occupation
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band No. band energies occupation
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4 -24.1991 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.108 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.869 -6.839 -0.009 0.096 -0.079 -0.002 -0.041 0.029
-6.839 3.820 0.043 -0.044 0.045 -0.008 0.020 -0.016
-0.009 0.043 5.828 0.068 0.252 -1.912 -0.036 -0.110
0.096 -0.044 0.068 5.863 0.324 -0.036 -1.924 -0.138
-0.079 0.045 0.252 0.324 5.927 -0.110 -0.138 -1.926
-0.002 -0.008 -1.912 -0.036 -0.110 0.652 0.016 0.044
-0.041 0.020 -0.036 -1.924 -0.138 0.016 0.656 0.055
0.029 -0.016 -0.110 -0.138 -1.926 0.044 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 810.68335 361.21651 619.73152 -185.24941 81.76413 -42.06199
Hartree 1499.32885 1172.81274 1347.37686 -132.44344 49.52868 -42.82114
E(xc) -233.50356 -233.61734 -233.55503 -0.02437 0.17883 0.05983
Local -2928.09684 -2163.56477 -2586.88421 312.59810 -125.33243 87.03755
n-local -115.70714 -119.62165 -117.58221 -1.31353 0.74930 0.11834
augment 21.80609 22.76570 22.07541 0.37570 -0.45438 -0.13969
Kinetic 929.63655 943.67896 932.78148 5.91395 -6.34391 -2.22871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6051674 -4.0823094 -3.8086502 -0.1430166 0.0902322 -0.0358117
in kB -5.7761174 -6.5405836 -6.1021329 -0.2291380 0.1445680 -0.0573767
external PRESSURE = -6.1396113 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.180E+02 0.463E+01 -.125E+02 -.161E+02 -.349E+01 0.282E+00 -.198E+01 -.109E+01 0.198E-02 -.420E-03 -.460E-02
-.117E+03 -.200E+03 -.422E+02 0.135E+03 0.211E+03 0.683E+02 -.180E+02 -.116E+02 -.260E+02 -.493E-02 -.149E-02 -.181E-01
-.867E+01 0.167E+03 -.190E+03 0.299E+01 -.199E+03 0.197E+03 0.566E+01 0.320E+02 -.718E+01 0.296E-01 0.180E-01 -.270E-02
0.323E+02 0.162E+03 0.183E+03 -.543E+02 -.172E+03 -.205E+03 0.220E+02 0.996E+01 0.223E+02 0.104E-01 -.734E-02 -.132E-01
0.191E+03 0.101E+03 0.134E+03 -.198E+03 -.120E+03 -.163E+03 0.694E+01 0.193E+02 0.292E+02 0.122E-01 -.292E-02 0.106E-01
0.203E+00 -.155E+03 0.160E+03 -.117E+01 0.159E+03 -.166E+03 0.998E+00 -.393E+01 0.572E+01 -.447E-02 0.229E-02 -.618E-02
-.813E+02 -.857E+02 -.185E+03 0.841E+02 0.901E+02 0.190E+03 -.278E+01 -.438E+01 -.481E+01 0.111E-02 0.580E-02 0.447E-02
-.188E+03 0.108E+03 0.424E+02 0.195E+03 -.111E+03 -.420E+02 -.694E+01 0.263E+01 -.348E+00 0.113E-03 -.857E-02 0.187E-02
0.190E+03 -.506E+02 -.855E+02 -.195E+03 0.527E+02 0.894E+02 0.522E+01 -.219E+01 -.390E+01 0.127E-03 -.538E-03 0.342E-02
-.205E+02 -.748E+02 0.924E+01 0.222E+02 0.802E+02 -.844E+01 -.176E+01 -.537E+01 -.802E+00 -.922E-03 -.379E-03 -.180E-02
0.607E+02 -.290E+02 0.411E+02 -.661E+02 0.291E+02 -.425E+02 0.543E+01 -.105E+00 0.144E+01 0.356E-03 0.805E-03 -.528E-03
-.351E+02 -.726E+00 0.694E+02 0.380E+02 -.149E+01 -.737E+02 -.290E+01 0.224E+01 0.423E+01 -.146E-02 0.170E-03 -.138E-02
0.286E+02 -.604E+02 -.417E+02 -.321E+02 0.647E+02 0.426E+02 0.348E+01 -.429E+01 -.976E+00 0.363E-03 0.106E-02 0.571E-03
-.699E+02 -.348E+02 -.124E+02 0.748E+02 0.369E+02 0.106E+02 -.491E+01 -.215E+01 0.175E+01 0.780E-03 0.131E-02 0.144E-02
-.183E+02 0.237E+02 -.713E+02 0.191E+02 -.266E+02 0.762E+02 -.786E+00 0.286E+01 -.485E+01 -.260E-03 0.152E-02 0.139E-02
-.647E+02 -.265E+02 0.327E+02 0.681E+02 0.305E+02 -.347E+02 -.341E+01 -.401E+01 0.197E+01 0.549E-03 -.244E-02 -.403E-04
-.287E+02 0.641E+02 0.416E+02 0.293E+02 -.687E+02 -.448E+02 -.581E+00 0.472E+01 0.318E+01 -.952E-03 -.106E-02 0.210E-02
-.456E+02 0.371E+02 -.508E+02 0.470E+02 -.383E+02 0.562E+02 -.140E+01 0.125E+01 -.536E+01 0.164E-03 -.597E-03 -.641E-03
0.170E+02 -.601E+02 -.453E+02 -.153E+02 0.645E+02 0.482E+02 -.169E+01 -.444E+01 -.290E+01 0.626E-03 -.754E-03 0.179E-02
0.451E+02 0.406E+02 -.513E+02 -.468E+02 -.445E+02 0.549E+02 0.178E+01 0.391E+01 -.362E+01 -.104E-02 -.280E-03 -.236E-03
0.665E+02 -.240E+02 0.279E+02 -.709E+02 0.256E+02 -.311E+02 0.433E+01 -.161E+01 0.326E+01 0.225E-03 0.105E-02 0.435E-04
0.229E+02 0.472E+02 0.189E+02 -.230E+02 -.471E+02 -.190E+02 0.661E-01 -.153E-01 0.243E-01 0.780E-03 0.724E-03 -.191E-02
-----------------------------------------------------------------------------------------------
-.110E+02 -.329E+02 -.112E+02 0.284E-13 0.213E-13 -.178E-13 0.110E+02 0.329E+02 0.112E+02 0.452E-01 0.598E-02 -.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10305 6.40878 4.84415 -0.019412 -0.000253 0.047204
5.68402 7.91072 4.51401 -0.014754 -0.005414 0.004755
5.53230 6.09564 6.39160 -0.000141 0.035252 -0.001135
5.74242 5.25609 3.83039 0.011656 -0.003399 -0.005399
3.50096 6.26111 4.56514 0.026108 0.022798 -0.012527
5.46144 8.63637 3.30012 0.023256 -0.023446 0.000844
6.07154 7.01398 7.34808 -0.019135 -0.042082 -0.030630
7.11817 4.84859 3.92220 0.044324 -0.017958 -0.002069
2.48919 6.80971 5.41045 -0.024535 -0.025637 0.006559
5.80317 9.66891 3.45816 -0.016757 -0.007290 -0.005750
4.39420 8.64888 3.02504 0.002681 0.000353 0.021722
6.03500 8.18942 2.47170 0.000363 0.017029 -0.016809
5.37980 7.85123 7.53427 0.006886 -0.008320 0.006538
7.03332 7.42596 7.00391 -0.008055 -0.008083 0.013803
6.22418 6.46007 8.28576 0.006145 0.019442 -0.022607
7.77749 5.64254 3.53716 -0.021176 -0.007868 0.000157
7.23054 3.94522 3.30648 -0.012293 0.029445 0.000530
7.38833 4.61371 4.96292 0.020771 -0.003003 -0.004509
2.84303 7.68607 5.98016 -0.005360 0.006381 -0.013609
2.14016 6.04328 6.12242 0.000696 0.038547 -0.028256
1.64738 7.12397 4.77504 0.003212 -0.015548 0.031663
4.78402 3.75743 3.52668 -0.004481 -0.000945 0.009525
-----------------------------------------------------------------------------------
total drift: -0.004309 0.003077 0.003651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0651024548 eV
energy without entropy= -116.0087265341 energy(sigma->0) = -116.04631048
d Force = 0.7746164E-04[ 0.519E-04, 0.103E-03] d Energy = 0.9350848E-04-0.160E-04
d Force =-0.1176551E+00[-0.116E+00,-0.119E+00] d Ewald =-0.1176549E+00-0.235E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3303366E-03 (-0.9704749E-02)
number of electron 56.9999999 magnetization
augmentation part 3.0692084 magnetization
free energy = -0.116065437919E+03 energy without entropy= -0.116009061889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1144720E-03 (-0.1608963E-03)
number of electron 56.9999999 magnetization
augmentation part 3.0695715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
free energy = -0.116065552391E+03 energy without entropy= -0.116009176380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1548374E-04 (-0.7171559E-05)
number of electron 56.9999999 magnetization
augmentation part 3.0695487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
0.9357 2.1477
free energy = -0.116065536907E+03 energy without entropy= -0.116009160877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 192( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.4530143E-06 (-0.2449634E-05)
number of electron 56.9999999 magnetization
augmentation part 3.0695487 magnetization
free energy = -0.116065537360E+03 energy without entropy= -0.116009161365E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5968 2 -79.7859 3 -79.7733 4 -80.2517 5 -79.7088
6 -58.8687 7 -58.9013 8 -58.9507 9 -58.9303 10 -41.0992
11 -41.1244 12 -41.1464 13 -41.1523 14 -41.1237 15 -41.1536
16 -41.2984 17 -41.1890 18 -41.1961 19 -41.2606 20 -41.1095
21 -41.1788 22 -39.1530
E-fermi : -2.9057 XC(G=0): -2.5438 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2212 2.00000
2 -24.4483 2.00000
3 -24.2591 2.00000
4 -24.2014 2.00000
5 -16.6872 2.00000
6 -16.1165 2.00000
7 -16.0109 2.00000
8 -15.8884 2.00000
9 -12.5895 2.00000
10 -11.3968 2.00000
11 -11.2185 2.00000
12 -11.1964 2.00000
13 -10.3482 2.00000
14 -10.2403 2.00000
15 -10.1159 2.00000
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18 -9.7932 2.00000
19 -9.6811 2.00000
20 -9.6217 2.00000
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23 -6.8554 2.00000
24 -6.6100 2.00000
25 -6.4460 2.00000
26 -6.2342 2.00000
27 -6.0481 2.00000
28 -5.7071 2.00000
29 -2.9018 0.96696
30 -0.2356 -0.00000
31 0.6987 -0.00000
32 0.8548 -0.00000
33 1.0082 -0.00000
34 1.0563 -0.00000
35 1.1830 -0.00000
36 1.2610 -0.00000
37 1.8643 -0.00000
38 1.8850 -0.00000
39 2.0651 -0.00000
40 2.1389 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4488 2.00000
3 -24.2595 2.00000
4 -24.2019 2.00000
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26 -6.2348 2.00000
27 -6.0487 2.00000
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29 -2.9036 0.98194
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36 1.4182 -0.00000
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39 1.8012 -0.00000
40 2.1593 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4487 2.00000
3 -24.2595 2.00000
4 -24.2020 2.00000
5 -16.6873 2.00000
6 -16.1169 2.00000
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17 -10.0182 2.00000
18 -9.7942 2.00000
19 -9.6820 2.00000
20 -9.6219 2.00000
21 -7.6088 2.00000
22 -7.1355 2.00000
23 -6.8567 2.00000
24 -6.6110 2.00000
25 -6.4451 2.00000
26 -6.2329 2.00000
27 -6.0491 2.00000
28 -5.7082 2.00000
29 -2.9087 1.02529
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40 2.2812 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4487 2.00000
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4 -24.2020 2.00000
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12 -11.1971 2.00000
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23 -6.8567 2.00000
24 -6.6112 2.00000
25 -6.4472 2.00000
26 -6.2339 2.00000
27 -6.0494 2.00000
28 -5.7078 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2216 2.00000
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4 -24.2019 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4487 2.00000
3 -24.2594 2.00000
4 -24.2019 2.00000
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band No. band energies occupation
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25 -6.4460 2.00000
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38 2.0738 -0.00000
39 2.2611 -0.00000
40 2.3099 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.878 -6.845 -0.013 0.105 -0.087 -0.001 -0.045 0.032
-6.845 3.823 0.046 -0.049 0.050 -0.008 0.022 -0.017
-0.013 0.046 5.817 0.066 0.249 -1.908 -0.036 -0.109
0.105 -0.049 0.066 5.875 0.332 -0.036 -1.929 -0.142
-0.087 0.050 0.249 0.332 5.935 -0.109 -0.141 -1.929
-0.001 -0.008 -1.908 -0.036 -0.109 0.650 0.015 0.043
-0.045 0.022 -0.036 -1.929 -0.141 0.015 0.658 0.056
0.032 -0.017 -0.109 -0.142 -1.929 0.043 0.056 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 811.75890 360.21882 620.52467 -184.53615 81.26589 -42.00773
Hartree 1500.20809 1172.45755 1347.63530 -132.09664 49.26831 -42.97671
E(xc) -233.52569 -233.63730 -233.57521 -0.02282 0.17800 0.05904
Local -2930.05880 -2162.27611 -2587.82097 311.60188 -124.62915 87.15879
n-local -115.71133 -119.70455 -117.60161 -1.31517 0.74685 0.13022
augment 21.80215 22.77228 22.07122 0.37319 -0.45195 -0.13907
Kinetic 929.72200 943.87871 932.81837 5.88000 -6.32404 -2.22327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5571555 -4.0430838 -3.7006950 -0.1157132 0.0539115 0.0012672
in kB -5.6991938 -6.4777373 -5.9291696 -0.1853930 0.0863758 0.0020303
external PRESSURE = -6.0353669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.182E+02 0.460E+01 -.125E+02 -.162E+02 -.347E+01 0.324E+00 -.198E+01 -.113E+01 0.628E-03 -.139E-02 0.490E-02
-.117E+03 -.200E+03 -.424E+02 0.135E+03 0.211E+03 0.685E+02 -.180E+02 -.116E+02 -.260E+02 0.944E-03 -.260E-02 0.176E-02
-.826E+01 0.167E+03 -.190E+03 0.253E+01 -.199E+03 0.197E+03 0.573E+01 0.320E+02 -.717E+01 0.235E-03 0.186E-02 0.621E-02
0.323E+02 0.162E+03 0.183E+03 -.543E+02 -.172E+03 -.205E+03 0.220E+02 0.995E+01 0.223E+02 0.483E-02 -.134E-02 -.115E-02
0.191E+03 0.101E+03 0.134E+03 -.198E+03 -.120E+03 -.163E+03 0.696E+01 0.192E+02 0.292E+02 -.237E-02 0.707E-03 0.153E-02
0.470E-02 -.155E+03 0.160E+03 -.985E+00 0.159E+03 -.166E+03 0.979E+00 -.392E+01 0.572E+01 0.832E-03 -.717E-03 -.154E-02
-.815E+02 -.856E+02 -.186E+03 0.843E+02 0.900E+02 0.190E+03 -.279E+01 -.436E+01 -.482E+01 -.142E-02 -.527E-02 -.213E-02
-.188E+03 0.108E+03 0.425E+02 0.195E+03 -.111E+03 -.421E+02 -.695E+01 0.263E+01 -.324E+00 0.342E-02 -.463E-03 -.626E-03
0.190E+03 -.504E+02 -.853E+02 -.195E+03 0.525E+02 0.892E+02 0.526E+01 -.215E+01 -.390E+01 -.293E-02 -.101E-02 0.183E-02
-.204E+02 -.748E+02 0.923E+01 0.222E+02 0.802E+02 -.843E+01 -.175E+01 -.537E+01 -.803E+00 0.336E-03 0.175E-03 -.366E-03
0.606E+02 -.290E+02 0.412E+02 -.660E+02 0.291E+02 -.426E+02 0.542E+01 -.101E+00 0.144E+01 -.398E-03 -.450E-04 -.290E-03
-.351E+02 -.763E+00 0.694E+02 0.380E+02 -.146E+01 -.737E+02 -.291E+01 0.223E+01 0.424E+01 0.234E-03 -.332E-03 -.587E-03
0.286E+02 -.604E+02 -.417E+02 -.320E+02 0.647E+02 0.427E+02 0.347E+01 -.429E+01 -.983E+00 0.425E-03 -.126E-02 -.184E-03
-.699E+02 -.348E+02 -.124E+02 0.748E+02 0.370E+02 0.106E+02 -.491E+01 -.215E+01 0.175E+01 -.567E-03 -.912E-03 0.560E-03
-.185E+02 0.237E+02 -.714E+02 0.193E+02 -.266E+02 0.763E+02 -.797E+00 0.286E+01 -.486E+01 -.271E-03 0.263E-05 -.851E-03
-.647E+02 -.266E+02 0.327E+02 0.681E+02 0.307E+02 -.347E+02 -.340E+01 -.403E+01 0.197E+01 0.163E-03 -.104E-02 0.932E-05
-.288E+02 0.640E+02 0.418E+02 0.293E+02 -.687E+02 -.450E+02 -.588E+00 0.472E+01 0.320E+01 0.224E-03 0.419E-03 0.218E-03
-.456E+02 0.371E+02 -.508E+02 0.470E+02 -.384E+02 0.562E+02 -.140E+01 0.126E+01 -.536E+01 0.181E-03 0.465E-03 -.241E-03
0.170E+02 -.602E+02 -.451E+02 -.153E+02 0.646E+02 0.480E+02 -.169E+01 -.444E+01 -.288E+01 -.541E-03 -.107E-02 0.432E-03
0.450E+02 0.406E+02 -.515E+02 -.468E+02 -.446E+02 0.552E+02 0.177E+01 0.392E+01 -.365E+01 -.503E-03 0.182E-03 -.127E-03
0.666E+02 -.239E+02 0.279E+02 -.710E+02 0.255E+02 -.311E+02 0.434E+01 -.161E+01 0.327E+01 0.938E-04 -.192E-03 0.568E-03
0.229E+02 0.472E+02 0.188E+02 -.229E+02 -.472E+02 -.188E+02 0.660E-01 -.152E-01 0.243E-01 -.152E-03 0.115E-03 -.862E-03
-----------------------------------------------------------------------------------------------
-.112E+02 -.328E+02 -.112E+02 0.142E-13 0.171E-12 -.146E-12 0.112E+02 0.328E+02 0.112E+02 0.339E-02 -.137E-01 0.905E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10204 6.40829 4.84520 0.007450 0.015633 0.002676
5.68398 7.91052 4.51499 -0.013157 -0.019224 0.005586
5.53069 6.09571 6.39181 -0.004707 0.005822 0.007126
5.74236 5.25628 3.83039 0.004047 -0.000654 -0.000285
3.50102 6.26196 4.56384 -0.017312 0.020735 0.002338
5.46264 8.63567 3.30077 -0.000170 -0.003865 0.009847
6.07128 7.01226 7.34748 -0.019162 -0.006266 -0.024473
7.11868 4.84970 3.92094 0.017847 0.000114 0.022872
2.48788 6.80935 5.40993 0.042189 0.020648 -0.012203
5.80321 9.66885 3.45907 -0.017816 -0.015444 -0.006891
4.39534 8.64763 3.02470 0.010326 0.001385 0.023667
6.03617 8.18977 2.47246 0.013334 0.006804 -0.024472
5.38063 7.84996 7.53507 0.000480 -0.004901 0.008519
7.03218 7.42498 7.00301 0.006165 -0.005779 0.005237
6.22549 6.45942 8.28458 0.006929 0.000718 -0.001482
7.77603 5.64512 3.53776 -0.003900 0.006642 -0.007410
7.23179 3.94843 3.30421 -0.009816 0.003028 -0.018557
7.38865 4.61328 4.96110 0.025980 -0.005003 0.002356
2.84155 7.68779 5.97738 -0.010858 -0.002855 -0.017991
2.14212 6.04526 6.12312 -0.015286 -0.004300 0.002486
1.64591 7.12175 4.77556 -0.018735 -0.012615 0.011310
4.78404 3.75566 3.53252 -0.003828 -0.000627 0.009744
-----------------------------------------------------------------------------------
total drift: -0.002715 0.001039 0.002523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0655373600 eV
energy without entropy= -116.0091613650 energy(sigma->0) = -116.04674536
d Force = 0.4280129E-03[ 0.204E-03, 0.652E-03] d Energy = 0.4349052E-03-0.689E-05
d Force =-0.8710004E+00[-0.868E+00,-0.874E+00] d Ewald =-0.8710018E+00 0.136E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000435 1 .order -0.000428 -0.000652 -0.000204
(g-gl).g = 0.677E-03 g.g = 0.107E-02 gl.gl = 0.131E-02
g(Force) = 0.107E-02 g(Stress)= 0.000E+00 ortho = 0.210E-03
gamma = 0.51618
trial = 0.55425
opt step = 0.80665 (harmonic = 0.80665) maximal distance =0.00848888
next E = -116.065577 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3043089E-04 (-0.2030264E-02)
number of electron 57.0000000 magnetization
augmentation part 3.0696195 magnetization
free energy = -0.116065567338E+03 energy without entropy= -0.116009191308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2725623E-04 (-0.3672127E-04)
number of electron 57.0000000 magnetization
augmentation part 3.0697987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
1.0814
free energy = -0.116065594594E+03 energy without entropy= -0.116009218579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 193( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3419973E-05 (-0.1343282E-05)
number of electron 57.0000000 magnetization
augmentation part 3.0697987 magnetization
free energy = -0.116065591174E+03 energy without entropy= -0.116009215141E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5968 2 -79.7842 3 -79.7802 4 -80.2491 5 -79.7102
6 -58.8664 7 -58.9019 8 -58.9511 9 -58.9314 10 -41.0964
11 -41.1200 12 -41.1477 13 -41.1509 14 -41.1243 15 -41.1569
16 -41.3029 17 -41.1935 18 -41.1959 19 -41.2584 20 -41.1188
21 -41.1852 22 -39.1517
E-fermi : -2.9051 XC(G=0): -2.5441 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4477 2.00000
3 -24.2607 2.00000
4 -24.2033 2.00000
5 -16.6893 2.00000
6 -16.1181 2.00000
7 -16.0111 2.00000
8 -15.8921 2.00000
9 -12.5903 2.00000
10 -11.3979 2.00000
11 -11.2208 2.00000
12 -11.1958 2.00000
13 -10.3491 2.00000
14 -10.2409 2.00000
15 -10.1171 2.00000
16 -10.0716 2.00000
17 -10.0197 2.00000
18 -9.7936 2.00000
19 -9.6822 2.00000
20 -9.6228 2.00000
21 -7.6087 2.00000
22 -7.1345 2.00000
23 -6.8554 2.00000
24 -6.6128 2.00000
25 -6.4460 2.00000
26 -6.2345 2.00000
27 -6.0488 2.00000
28 -5.7091 2.00000
29 -2.9012 0.96698
30 -0.2356 -0.00000
31 0.6996 -0.00000
32 0.8546 -0.00000
33 1.0085 -0.00000
34 1.0567 -0.00000
35 1.1829 -0.00000
36 1.2612 -0.00000
37 1.8642 -0.00000
38 1.8844 -0.00000
39 2.0651 -0.00000
40 2.1390 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2220 2.00000
2 -24.4482 2.00000
3 -24.2612 2.00000
4 -24.2038 2.00000
5 -16.6889 2.00000
6 -16.1180 2.00000
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10 -11.3977 2.00000
11 -11.2213 2.00000
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14 -10.2416 2.00000
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18 -9.7938 2.00000
19 -9.6861 2.00000
20 -9.6230 2.00000
21 -7.6111 2.00000
22 -7.1323 2.00000
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24 -6.6135 2.00000
25 -6.4482 2.00000
26 -6.2351 2.00000
27 -6.0494 2.00000
28 -5.7122 2.00000
29 -2.9029 0.98197
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31 0.2271 -0.00000
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34 1.3399 -0.00000
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40 2.1598 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2220 2.00000
2 -24.4481 2.00000
3 -24.2611 2.00000
4 -24.2038 2.00000
5 -16.6894 2.00000
6 -16.1185 2.00000
7 -16.0114 2.00000
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10 -11.3986 2.00000
11 -11.2213 2.00000
12 -11.1960 2.00000
13 -10.3483 2.00000
14 -10.2406 2.00000
15 -10.1200 2.00000
16 -10.0723 2.00000
17 -10.0200 2.00000
18 -9.7945 2.00000
19 -9.6831 2.00000
20 -9.6230 2.00000
21 -7.6090 2.00000
22 -7.1357 2.00000
23 -6.8566 2.00000
24 -6.6138 2.00000
25 -6.4451 2.00000
26 -6.2331 2.00000
27 -6.0497 2.00000
28 -5.7101 2.00000
29 -2.9081 1.02529
30 -0.0865 -0.00000
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35 1.2065 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2220 2.00000
2 -24.4481 2.00000
3 -24.2612 2.00000
4 -24.2039 2.00000
5 -16.6894 2.00000
6 -16.1179 2.00000
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8 -15.8924 2.00000
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12 -11.1964 2.00000
13 -10.3495 2.00000
14 -10.2427 2.00000
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16 -10.0728 2.00000
17 -10.0201 2.00000
18 -9.7942 2.00000
19 -9.6827 2.00000
20 -9.6236 2.00000
21 -7.6094 2.00000
22 -7.1350 2.00000
23 -6.8567 2.00000
24 -6.6141 2.00000
25 -6.4472 2.00000
26 -6.2342 2.00000
27 -6.0501 2.00000
28 -5.7097 2.00000
29 -2.9013 0.96781
30 -0.0191 -0.00000
31 0.1402 -0.00000
32 0.8596 -0.00000
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35 1.3354 -0.00000
36 1.4292 -0.00000
37 1.4876 -0.00000
38 1.7138 -0.00000
39 1.8164 -0.00000
40 2.1973 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2220 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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2 -24.4480 2.00000
3 -24.2611 2.00000
4 -24.2038 2.00000
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band No. band energies occupation
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3 -24.2611 2.00000
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band No. band energies occupation
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2 -24.4478 2.00000
3 -24.2607 2.00000
4 -24.2034 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.883 -6.848 -0.013 0.111 -0.090 -0.000 -0.047 0.033
-6.848 3.825 0.046 -0.053 0.052 -0.009 0.024 -0.018
-0.013 0.046 5.812 0.064 0.249 -1.906 -0.035 -0.109
0.111 -0.053 0.064 5.882 0.337 -0.035 -1.931 -0.143
-0.090 0.052 0.249 0.337 5.939 -0.109 -0.143 -1.931
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-0.047 0.024 -0.035 -1.931 -0.143 0.015 0.659 0.056
0.033 -0.018 -0.109 -0.143 -1.931 0.043 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 812.24717 359.76328 620.88679 -184.21192 81.03816 -41.98214
Hartree 1500.63234 1172.29590 1347.77909 -131.93308 49.14924 -43.04478
E(xc) -233.53389 -233.64472 -233.58261 -0.02210 0.17765 0.05866
Local -2930.96770 -2161.68043 -2588.27445 311.14036 -124.30850 87.20766
n-local -115.71736 -119.74441 -117.61505 -1.31639 0.74638 0.13520
augment 21.80161 22.77656 22.07013 0.37179 -0.45087 -0.13903
Kinetic 929.77668 943.98587 932.84595 5.86039 -6.31498 -2.22242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5136192 -4.0004152 -3.6426188 -0.1109444 0.0370801 0.0131469
in kB -5.6294410 -6.4093746 -5.8361212 -0.1777526 0.0594088 0.0210637
external PRESSURE = -5.9583123 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.183E+02 0.459E+01 -.125E+02 -.163E+02 -.346E+01 0.342E+00 -.198E+01 -.115E+01 0.567E-04 -.235E-02 0.221E-02
-.117E+03 -.200E+03 -.425E+02 0.135E+03 0.211E+03 0.685E+02 -.179E+02 -.116E+02 -.261E+02 0.144E-02 -.123E-02 -.738E-02
-.809E+01 0.167E+03 -.190E+03 0.232E+01 -.199E+03 0.197E+03 0.575E+01 0.320E+02 -.717E+01 0.143E-01 -.636E-02 0.638E-02
0.323E+02 0.162E+03 0.183E+03 -.543E+02 -.172E+03 -.205E+03 0.220E+02 0.995E+01 0.223E+02 0.215E-02 -.278E-02 0.930E-03
0.191E+03 0.101E+03 0.134E+03 -.198E+03 -.120E+03 -.163E+03 0.697E+01 0.191E+02 0.292E+02 -.939E-02 -.105E-01 0.159E-01
-.812E-01 -.155E+03 0.160E+03 -.900E+00 0.159E+03 -.166E+03 0.972E+00 -.391E+01 0.572E+01 -.262E-02 0.241E-02 -.304E-02
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0.190E+03 -.503E+02 -.852E+02 -.195E+03 0.525E+02 0.891E+02 0.527E+01 -.214E+01 -.390E+01 0.972E-03 -.613E-03 0.332E-02
-.204E+02 -.748E+02 0.922E+01 0.221E+02 0.802E+02 -.842E+01 -.174E+01 -.537E+01 -.803E+00 -.409E-03 0.168E-03 -.928E-03
0.606E+02 -.290E+02 0.412E+02 -.660E+02 0.291E+02 -.426E+02 0.542E+01 -.100E+00 0.145E+01 -.200E-03 0.800E-03 -.448E-03
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0.285E+02 -.604E+02 -.418E+02 -.320E+02 0.647E+02 0.428E+02 0.347E+01 -.429E+01 -.986E+00 0.873E-04 0.201E-04 0.233E-03
-.699E+02 -.348E+02 -.124E+02 0.749E+02 0.370E+02 0.106E+02 -.491E+01 -.216E+01 0.175E+01 0.515E-03 0.285E-03 0.957E-03
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-.647E+02 -.267E+02 0.327E+02 0.681E+02 0.307E+02 -.346E+02 -.340E+01 -.404E+01 0.196E+01 0.149E-02 -.776E-03 -.663E-05
-.288E+02 0.640E+02 0.418E+02 0.294E+02 -.687E+02 -.451E+02 -.591E+00 0.473E+01 0.321E+01 -.399E-04 -.156E-02 0.760E-03
-.456E+02 0.372E+02 -.508E+02 0.470E+02 -.384E+02 0.562E+02 -.140E+01 0.126E+01 -.536E+01 0.900E-04 -.227E-03 0.107E-02
0.170E+02 -.602E+02 -.451E+02 -.153E+02 0.647E+02 0.479E+02 -.169E+01 -.444E+01 -.288E+01 0.189E-04 -.105E-02 0.139E-02
0.450E+02 0.406E+02 -.516E+02 -.468E+02 -.446E+02 0.553E+02 0.177E+01 0.393E+01 -.367E+01 -.680E-03 -.856E-03 0.744E-03
0.666E+02 -.239E+02 0.279E+02 -.710E+02 0.255E+02 -.311E+02 0.435E+01 -.161E+01 0.327E+01 -.216E-03 0.565E-03 0.105E-03
0.229E+02 0.472E+02 0.187E+02 -.229E+02 -.472E+02 -.187E+02 0.659E-01 -.152E-01 0.245E-01 -.709E-04 0.807E-04 -.836E-03
-----------------------------------------------------------------------------------------------
-.112E+02 -.328E+02 -.112E+02 -.107E-12 -.284E-13 -.107E-13 0.112E+02 0.328E+02 0.112E+02 0.758E-02 -.267E-01 0.281E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10159 6.40806 4.84567 0.019924 0.022055 -0.016369
5.68395 7.91043 4.51544 -0.012071 -0.025306 0.008790
5.52995 6.09575 6.39190 -0.006951 -0.002282 0.010325
5.74233 5.25637 3.83039 0.000674 -0.000565 0.000754
3.50105 6.26235 4.56325 -0.036601 0.021398 0.007617
5.46320 8.63535 3.30106 -0.011370 0.004187 0.013618
6.07117 7.01148 7.34721 -0.018686 0.009420 -0.021479
7.11891 4.85020 3.92036 0.005166 0.008886 0.032864
2.48729 6.80919 5.40969 0.071362 0.040837 -0.020758
5.80323 9.66883 3.45948 -0.018064 -0.019274 -0.007129
4.39585 8.64706 3.02455 0.013746 0.001683 0.024825
6.03670 8.18993 2.47280 0.019429 0.001973 -0.027481
5.38101 7.84938 7.53543 -0.001840 -0.004470 0.009136
7.03167 7.42453 7.00260 0.011806 -0.005566 0.001633
6.22609 6.45913 8.28404 0.007321 -0.007607 0.007196
7.77537 5.64630 3.53803 0.003338 0.012369 -0.010442
7.23236 3.94989 3.30318 -0.008482 -0.008451 -0.027025
7.38880 4.61308 4.96026 0.028662 -0.005859 0.005099
2.84088 7.68858 5.97611 -0.013545 -0.007764 -0.020075
2.14301 6.04617 6.12343 -0.022352 -0.023549 0.016246
1.64525 7.12074 4.77579 -0.028096 -0.011585 0.002630
4.78405 3.75486 3.53517 -0.003369 -0.000531 0.010025
-----------------------------------------------------------------------------------
total drift: -0.005265 0.002661 -0.001478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0655911742 eV
energy without entropy= -116.0092151408 energy(sigma->0) = -116.04679916
d Force = 0.5096777E-04[ 0.904E-05, 0.929E-04] d Energy = 0.5381413E-04-0.285E-05
d Force =-0.3948459E+00[-0.394E+00,-0.395E+00] d Ewald =-0.3948461E+00 0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2378203E-03 (-0.8794513E-02)
number of electron 57.0000002 magnetization
augmentation part 3.0699652 magnetization
free energy = -0.116065832414E+03 energy without entropy= -0.116009455752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1187841E-03 (-0.1610602E-03)
number of electron 57.0000003 magnetization
augmentation part 3.0705263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
1.0623
free energy = -0.116065951199E+03 energy without entropy= -0.116009574530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 194( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.9318347E-05 (-0.4922976E-05)
number of electron 57.0000003 magnetization
augmentation part 3.0705263 magnetization
free energy = -0.116065941880E+03 energy without entropy= -0.116009565227E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5982 2 -79.7869 3 -79.7876 4 -80.2470 5 -79.7123
6 -58.8662 7 -58.8996 8 -58.9506 9 -58.9290 10 -41.0981
11 -41.1198 12 -41.1428 13 -41.1513 14 -41.1219 15 -41.1534
16 -41.3074 17 -41.1926 18 -41.2020 19 -41.2661 20 -41.1120
21 -41.1828 22 -39.1504
E-fermi : -2.9049 XC(G=0): -2.5429 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2250 2.00000
2 -24.4491 2.00000
3 -24.2700 2.00000
4 -24.2097 2.00000
5 -16.6905 2.00000
6 -16.1195 2.00000
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39 2.0654 -0.00000
40 2.1396 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4495 2.00000
3 -24.2705 2.00000
4 -24.2101 2.00000
5 -16.6900 2.00000
6 -16.1194 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2705 2.00000
4 -24.2102 2.00000
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27 -6.0503 2.00000
28 -5.7109 2.00000
29 -2.9079 1.02510
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40 2.2848 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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36 1.4493 -0.00000
37 1.6003 -0.00000
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39 1.9429 -0.00000
40 2.1059 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2254 2.00000
2 -24.4494 2.00000
3 -24.2705 2.00000
4 -24.2101 2.00000
5 -16.6904 2.00000
6 -16.1195 2.00000
7 -16.0137 2.00000
8 -15.8927 2.00000
9 -12.5936 2.00000
10 -11.4023 2.00000
11 -11.2283 2.00000
12 -11.1985 2.00000
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21 -7.6085 2.00000
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23 -6.8562 2.00000
24 -6.6145 2.00000
25 -6.4475 2.00000
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29 -2.9073 1.01992
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36 1.5258 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4494 2.00000
3 -24.2704 2.00000
4 -24.2102 2.00000
5 -16.6898 2.00000
6 -16.1190 2.00000
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40 2.1812 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4491 2.00000
3 -24.2701 2.00000
4 -24.2098 2.00000
5 -16.6896 2.00000
6 -16.1190 2.00000
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19 -9.6881 2.00000
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21 -7.6097 2.00000
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23 -6.8542 2.00000
24 -6.6136 2.00000
25 -6.4481 2.00000
26 -6.2312 2.00000
27 -6.0497 2.00000
28 -5.7115 2.00000
29 -2.9079 1.02554
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31 0.4076 -0.00000
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36 1.2116 -0.00000
37 1.3487 -0.00000
38 2.0757 -0.00000
39 2.2649 -0.00000
40 2.3111 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.009 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.890 -6.852 -0.002 0.118 -0.084 -0.005 -0.050 0.031
-6.852 3.827 0.040 -0.058 0.048 -0.006 0.026 -0.017
-0.002 0.040 5.815 0.060 0.250 -1.907 -0.033 -0.110
0.118 -0.058 0.060 5.888 0.339 -0.033 -1.934 -0.144
-0.084 0.048 0.250 0.339 5.937 -0.109 -0.144 -1.930
-0.005 -0.006 -1.907 -0.033 -0.109 0.650 0.015 0.044
-0.050 0.026 -0.033 -1.934 -0.144 0.015 0.660 0.057
0.031 -0.017 -0.110 -0.144 -1.930 0.044 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 813.20478 359.32971 621.40818 -183.72847 80.80995 -42.12392
Hartree 1501.61719 1171.99051 1348.02952 -131.71788 48.88361 -43.18425
E(xc) -233.54772 -233.66003 -233.59637 -0.02128 0.17793 0.05770
Local -2932.90950 -2160.94789 -2588.99348 310.49118 -123.78474 87.49159
n-local -115.75366 -119.77649 -117.63184 -1.31150 0.72996 0.13631
augment 21.80289 22.78073 22.06960 0.36972 -0.44954 -0.13821
Kinetic 929.86388 944.11694 932.88151 5.83131 -6.30578 -2.20791
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4746095 -3.9189885 -3.5853500 -0.0869281 0.0613975 0.0313201
in kB -5.5669406 -6.2789146 -5.7443665 -0.1392742 0.0983697 0.0501803
external PRESSURE = -5.8634072 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.186E+02 0.460E+01 -.126E+02 -.166E+02 -.348E+01 0.310E+00 -.203E+01 -.116E+01 0.103E-02 -.419E-02 0.797E-03
-.117E+03 -.200E+03 -.425E+02 0.135E+03 0.211E+03 0.686E+02 -.179E+02 -.116E+02 -.261E+02 0.109E-01 0.199E-01 -.235E-01
-.768E+01 0.167E+03 -.190E+03 0.181E+01 -.199E+03 0.197E+03 0.582E+01 0.321E+02 -.715E+01 0.329E-01 -.798E-02 -.322E-02
0.324E+02 0.162E+03 0.183E+03 -.543E+02 -.172E+03 -.205E+03 0.220E+02 0.996E+01 0.223E+02 0.352E-02 -.320E-02 0.371E-02
0.191E+03 0.101E+03 0.135E+03 -.198E+03 -.120E+03 -.164E+03 0.693E+01 0.191E+02 0.293E+02 0.217E-01 -.290E-01 0.195E-01
-.332E+00 -.155E+03 0.160E+03 -.645E+00 0.159E+03 -.166E+03 0.971E+00 -.392E+01 0.572E+01 -.163E-02 0.279E-02 -.698E-02
-.818E+02 -.856E+02 -.186E+03 0.846E+02 0.900E+02 0.191E+03 -.279E+01 -.436E+01 -.481E+01 0.264E-02 0.469E-02 0.424E-02
-.188E+03 0.108E+03 0.425E+02 0.195E+03 -.111E+03 -.422E+02 -.696E+01 0.262E+01 -.324E+00 -.204E-02 -.112E-01 0.706E-02
0.190E+03 -.503E+02 -.852E+02 -.195E+03 0.525E+02 0.891E+02 0.524E+01 -.215E+01 -.390E+01 -.354E-03 -.602E-02 0.543E-02
-.204E+02 -.749E+02 0.923E+01 0.221E+02 0.802E+02 -.842E+01 -.174E+01 -.538E+01 -.802E+00 -.742E-03 0.200E-04 -.172E-02
0.606E+02 -.290E+02 0.413E+02 -.660E+02 0.291E+02 -.427E+02 0.542E+01 -.979E-01 0.145E+01 0.487E-03 0.173E-02 -.110E-02
-.352E+02 -.843E+00 0.694E+02 0.381E+02 -.138E+01 -.737E+02 -.290E+01 0.222E+01 0.424E+01 -.213E-02 0.104E-02 -.131E-03
0.285E+02 -.604E+02 -.419E+02 -.320E+02 0.648E+02 0.429E+02 0.347E+01 -.430E+01 -.998E+00 0.765E-03 0.467E-03 -.630E-04
-.700E+02 -.349E+02 -.124E+02 0.749E+02 0.370E+02 0.106E+02 -.491E+01 -.216E+01 0.175E+01 0.966E-04 0.776E-03 0.150E-02
-.186E+02 0.237E+02 -.714E+02 0.194E+02 -.266E+02 0.763E+02 -.813E+00 0.285E+01 -.487E+01 -.467E-03 0.131E-02 0.394E-03
-.647E+02 -.268E+02 0.327E+02 0.681E+02 0.308E+02 -.346E+02 -.340E+01 -.405E+01 0.196E+01 0.157E-02 -.196E-02 0.101E-03
-.288E+02 0.639E+02 0.420E+02 0.294E+02 -.687E+02 -.452E+02 -.592E+00 0.472E+01 0.322E+01 -.743E-03 -.225E-02 0.254E-02
-.456E+02 0.372E+02 -.508E+02 0.470E+02 -.385E+02 0.562E+02 -.141E+01 0.127E+01 -.536E+01 -.109E-02 -.570E-03 0.121E-02
0.171E+02 -.604E+02 -.450E+02 -.154E+02 0.648E+02 0.479E+02 -.168E+01 -.446E+01 -.288E+01 0.136E-02 -.806E-03 0.299E-02
0.449E+02 0.406E+02 -.517E+02 -.467E+02 -.445E+02 0.554E+02 0.177E+01 0.392E+01 -.367E+01 -.607E-03 -.111E-02 -.795E-04
0.667E+02 -.237E+02 0.278E+02 -.711E+02 0.253E+02 -.311E+02 0.436E+01 -.159E+01 0.326E+01 0.364E-03 0.818E-03 -.144E-03
0.228E+02 0.473E+02 0.186E+02 -.229E+02 -.472E+02 -.186E+02 0.657E-01 -.152E-01 0.250E-01 0.226E-03 0.169E-03 -.138E-02
-----------------------------------------------------------------------------------------------
-.113E+02 -.326E+02 -.112E+02 -.639E-13 -.213E-13 0.568E-13 0.112E+02 0.327E+02 0.112E+02 0.676E-01 -.346E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10112 6.40809 4.84625 0.010357 0.003593 -0.039377
5.68366 7.90974 4.51648 -0.001155 -0.006789 -0.001646
5.52840 6.09577 6.39230 -0.016959 -0.024650 -0.003031
5.74229 5.25652 3.83040 -0.004140 0.002867 0.010906
3.50035 6.26354 4.56228 -0.011082 0.012959 0.000801
5.46402 8.63482 3.30191 -0.007526 -0.006263 0.000823
6.07056 7.01017 7.34624 0.006594 0.024020 0.012418
7.11946 4.85136 3.91993 -0.013031 0.008846 0.011414
2.48761 6.80972 5.40881 0.028744 0.018631 -0.013350
5.80290 9.66838 3.46012 -0.012548 -0.011442 -0.000978
4.39713 8.64600 3.02477 0.004648 0.001152 0.022281
6.03812 8.19028 2.47290 0.014869 0.002686 -0.011641
5.38170 7.84819 7.53632 -0.013591 0.005666 0.009355
7.03092 7.42355 7.00184 0.014895 -0.004877 -0.005894
6.22738 6.45840 8.28316 0.003815 -0.012219 0.007494
7.77417 5.64881 3.53834 0.012652 0.018015 -0.010414
7.23328 3.95251 3.30064 -0.006281 -0.009617 -0.025101
7.38967 4.61259 4.95877 0.032324 -0.008260 0.021263
2.83931 7.68993 5.97326 -0.000893 0.015146 -0.006666
2.14427 6.04742 6.12438 -0.014998 -0.019254 0.011920
1.64339 7.11855 4.77629 -0.023971 -0.010102 -0.000722
4.78401 3.75330 3.54048 -0.002724 -0.000108 0.010144
-----------------------------------------------------------------------------------
total drift: -0.004124 0.001331 -0.000840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0659418802 eV
energy without entropy= -116.0095652267 energy(sigma->0) = -116.04714966
d Force = 0.3478423E-03[ 0.229E-03, 0.466E-03] d Energy = 0.3507060E-03-0.286E-05
d Force =-0.1045430E+01[-0.104E+01,-0.105E+01] d Ewald =-0.1045430E+01 0.246E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000351 1 .order -0.000348 -0.000466 -0.000229
(g-gl).g = 0.121E-02 g.g = 0.105E-02 gl.gl = 0.107E-02
g(Force) = 0.105E-02 g(Stress)= 0.000E+00 ortho = 0.358E-04
gamma = 1.13486
trial = 0.42680
opt step = 0.83920 (harmonic = 0.83920) maximal distance =0.01042834
next E = -116.066050 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1118075E-04 (-0.8130179E-02)
number of electron 57.0000006 magnetization
augmentation part 3.0705115 magnetization
free energy = -0.116065962379E+03 energy without entropy= -0.116009585138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1023276E-03 (-0.1441469E-03)
number of electron 57.0000006 magnetization
augmentation part 3.0710741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
1.1012
free energy = -0.116066064707E+03 energy without entropy= -0.116009687446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 195( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7321980E-05 (-0.4587919E-05)
number of electron 57.0000006 magnetization
augmentation part 3.0710741 magnetization
free energy = -0.116066057385E+03 energy without entropy= -0.116009680134E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5997 2 -79.7898 3 -79.7941 4 -80.2452 5 -79.7140
6 -58.8672 7 -58.8978 8 -58.9506 9 -58.9260 10 -41.1011
11 -41.1217 12 -41.1395 13 -41.1520 14 -41.1199 15 -41.1500
16 -41.3107 17 -41.1932 18 -41.2090 19 -41.2713 20 -41.1054
21 -41.1785 22 -39.1494
E-fermi : -2.9051 XC(G=0): -2.5404 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2287 2.00000
2 -24.4506 2.00000
3 -24.2791 2.00000
4 -24.2158 2.00000
5 -16.6917 2.00000
6 -16.1212 2.00000
7 -16.0149 2.00000
8 -15.8926 2.00000
9 -12.5975 2.00000
10 -11.4054 2.00000
11 -11.2319 2.00000
12 -11.2003 2.00000
13 -10.3518 2.00000
14 -10.2429 2.00000
15 -10.1217 2.00000
16 -10.0726 2.00000
17 -10.0246 2.00000
18 -9.7927 2.00000
19 -9.6863 2.00000
20 -9.6248 2.00000
21 -7.6080 2.00000
22 -7.1355 2.00000
23 -6.8541 2.00000
24 -6.6132 2.00000
25 -6.4506 2.00000
26 -6.2363 2.00000
27 -6.0500 2.00000
28 -5.7108 2.00000
29 -2.9012 0.96741
30 -0.2326 -0.00000
31 0.7016 -0.00000
32 0.8585 -0.00000
33 1.0117 -0.00000
34 1.0603 -0.00000
35 1.1851 -0.00000
36 1.2643 -0.00000
37 1.8684 -0.00000
38 1.8872 -0.00000
39 2.0666 -0.00000
40 2.1407 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4510 2.00000
3 -24.2796 2.00000
4 -24.2163 2.00000
5 -16.6913 2.00000
6 -16.1211 2.00000
7 -16.0152 2.00000
8 -15.8943 2.00000
9 -12.5970 2.00000
10 -11.4052 2.00000
11 -11.2324 2.00000
12 -11.1999 2.00000
13 -10.3542 2.00000
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18 -9.7929 2.00000
19 -9.6902 2.00000
20 -9.6250 2.00000
21 -7.6104 2.00000
22 -7.1333 2.00000
23 -6.8539 2.00000
24 -6.6138 2.00000
25 -6.4527 2.00000
26 -6.2369 2.00000
27 -6.0507 2.00000
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29 -2.9030 0.98241
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31 0.2315 -0.00000
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34 1.3418 -0.00000
35 1.3666 -0.00000
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39 1.8043 -0.00000
40 2.1638 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4510 2.00000
3 -24.2795 2.00000
4 -24.2164 2.00000
5 -16.6918 2.00000
6 -16.1216 2.00000
7 -16.0152 2.00000
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10 -11.4061 2.00000
11 -11.2324 2.00000
12 -11.2006 2.00000
13 -10.3510 2.00000
14 -10.2425 2.00000
15 -10.1246 2.00000
16 -10.0733 2.00000
17 -10.0249 2.00000
18 -9.7937 2.00000
19 -9.6870 2.00000
20 -9.6251 2.00000
21 -7.6083 2.00000
22 -7.1367 2.00000
23 -6.8554 2.00000
24 -6.6142 2.00000
25 -6.4496 2.00000
26 -6.2349 2.00000
27 -6.0510 2.00000
28 -5.7118 2.00000
29 -2.9080 1.02492
30 -0.0831 -0.00000
31 0.3458 -0.00000
32 0.8642 -0.00000
33 0.9329 -0.00000
34 1.1984 -0.00000
35 1.2084 -0.00000
36 1.4719 -0.00000
37 1.5914 -0.00000
38 1.6966 -0.00000
39 1.9839 -0.00000
40 2.2879 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2290 2.00000
2 -24.4510 2.00000
3 -24.2796 2.00000
4 -24.2164 2.00000
5 -16.6917 2.00000
6 -16.1210 2.00000
7 -16.0159 2.00000
8 -15.8929 2.00000
9 -12.5972 2.00000
10 -11.4058 2.00000
11 -11.2341 2.00000
12 -11.2009 2.00000
13 -10.3522 2.00000
14 -10.2446 2.00000
15 -10.1192 2.00000
16 -10.0737 2.00000
17 -10.0250 2.00000
18 -9.7933 2.00000
19 -9.6867 2.00000
20 -9.6256 2.00000
21 -7.6087 2.00000
22 -7.1360 2.00000
23 -6.8554 2.00000
24 -6.6145 2.00000
25 -6.4518 2.00000
26 -6.2360 2.00000
27 -6.0513 2.00000
28 -5.7114 2.00000
29 -2.9013 0.96819
30 -0.0160 -0.00000
31 0.1429 -0.00000
32 0.8642 -0.00000
33 1.1840 -0.00000
34 1.2173 -0.00000
35 1.3370 -0.00000
36 1.4329 -0.00000
37 1.4905 -0.00000
38 1.7172 -0.00000
39 1.8184 -0.00000
40 2.2013 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2290 2.00000
2 -24.4510 2.00000
3 -24.2796 2.00000
4 -24.2163 2.00000
5 -16.6911 2.00000
6 -16.1213 2.00000
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8 -15.8943 2.00000
9 -12.5970 2.00000
10 -11.4054 2.00000
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12 -11.1997 2.00000
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18 -9.7932 2.00000
19 -9.6905 2.00000
20 -9.6247 2.00000
21 -7.6099 2.00000
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24 -6.6138 2.00000
25 -6.4512 2.00000
26 -6.2344 2.00000
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28 -5.7138 2.00000
29 -2.9091 1.03376
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31 0.2911 -0.00000
32 0.5787 -0.00000
33 0.7907 -0.00000
34 1.1029 -0.00000
35 1.3092 -0.00000
36 1.4509 -0.00000
37 1.6005 -0.00000
38 1.8546 -0.00000
39 1.9469 -0.00000
40 2.1080 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4509 2.00000
3 -24.2795 2.00000
4 -24.2163 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2795 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4507 2.00000
3 -24.2792 2.00000
4 -24.2159 2.00000
5 -16.6908 2.00000
6 -16.1207 2.00000
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25 -6.4505 2.00000
26 -6.2323 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.002 0.001 -0.009 -0.005 0.001
27.366 38.195 -0.007 -0.003 0.001 -0.013 -0.006 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.009 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.006 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.894 -6.854 0.010 0.124 -0.077 -0.010 -0.052 0.028
-6.854 3.828 0.033 -0.061 0.044 -0.003 0.027 -0.015
0.010 0.033 5.818 0.056 0.252 -1.909 -0.032 -0.110
0.124 -0.061 0.056 5.894 0.341 -0.032 -1.936 -0.145
-0.077 0.044 0.252 0.341 5.933 -0.110 -0.144 -1.928
-0.010 -0.003 -1.909 -0.032 -0.110 0.650 0.014 0.044
-0.052 0.027 -0.032 -1.936 -0.144 0.014 0.661 0.057
0.028 -0.015 -0.110 -0.145 -1.928 0.044 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 814.12797 358.90916 621.91176 -183.26056 80.58720 -42.26143
Hartree 1502.55511 1171.70191 1348.26803 -131.51225 48.62505 -43.31604
E(xc) -233.56107 -233.67440 -233.60949 -0.02050 0.17812 0.05682
Local -2934.77597 -2160.24611 -2589.68797 309.86774 -123.27451 87.76280
n-local -115.78653 -119.79969 -117.64665 -1.30494 0.71287 0.13681
augment 21.80303 22.78386 22.06833 0.36793 -0.44813 -0.13747
Kinetic 929.94446 944.24210 932.91357 5.80537 -6.29558 -2.19493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4454589 -3.8356359 -3.5348876 -0.0572153 0.0850275 0.0465553
in kB -5.5202362 -6.1453689 -5.6635168 -0.0916691 0.1362292 0.0745899
external PRESSURE = -5.7763740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.189E+02 0.462E+01 -.127E+02 -.168E+02 -.350E+01 0.279E+00 -.208E+01 -.118E+01 0.202E-02 -.368E-02 0.268E-03
-.117E+03 -.200E+03 -.425E+02 0.135E+03 0.212E+03 0.686E+02 -.179E+02 -.116E+02 -.261E+02 0.101E-01 0.174E-01 -.216E-01
-.727E+01 0.168E+03 -.190E+03 0.132E+01 -.200E+03 0.197E+03 0.589E+01 0.321E+02 -.714E+01 0.311E-01 -.675E-02 -.286E-02
0.324E+02 0.162E+03 0.183E+03 -.544E+02 -.172E+03 -.205E+03 0.220E+02 0.997E+01 0.223E+02 0.400E-02 -.264E-02 0.248E-02
0.191E+03 0.100E+03 0.135E+03 -.198E+03 -.120E+03 -.164E+03 0.690E+01 0.191E+02 0.294E+02 0.202E-01 -.253E-01 0.169E-01
-.573E+00 -.155E+03 0.160E+03 -.399E+00 0.159E+03 -.166E+03 0.969E+00 -.392E+01 0.571E+01 -.134E-02 0.314E-02 -.679E-02
-.820E+02 -.856E+02 -.186E+03 0.848E+02 0.900E+02 0.191E+03 -.279E+01 -.436E+01 -.480E+01 0.244E-02 0.413E-02 0.322E-02
-.188E+03 0.108E+03 0.426E+02 0.195E+03 -.111E+03 -.423E+02 -.696E+01 0.262E+01 -.331E+00 -.238E-02 -.992E-02 0.632E-02
0.190E+03 -.503E+02 -.853E+02 -.195E+03 0.525E+02 0.892E+02 0.522E+01 -.216E+01 -.391E+01 0.849E-03 -.506E-02 0.428E-02
-.203E+02 -.749E+02 0.923E+01 0.221E+02 0.803E+02 -.842E+01 -.173E+01 -.538E+01 -.800E+00 -.690E-03 -.124E-05 -.168E-02
0.606E+02 -.290E+02 0.413E+02 -.660E+02 0.291E+02 -.428E+02 0.543E+01 -.954E-01 0.146E+01 0.668E-03 0.172E-02 -.102E-02
-.352E+02 -.902E+00 0.694E+02 0.381E+02 -.131E+01 -.736E+02 -.290E+01 0.221E+01 0.423E+01 -.199E-02 0.102E-02 -.718E-04
0.285E+02 -.605E+02 -.420E+02 -.320E+02 0.648E+02 0.430E+02 0.347E+01 -.431E+01 -.101E+01 0.854E-03 0.384E-03 -.214E-03
-.700E+02 -.349E+02 -.124E+02 0.749E+02 0.370E+02 0.106E+02 -.491E+01 -.216E+01 0.174E+01 -.856E-04 0.666E-03 0.128E-02
-.187E+02 0.237E+02 -.714E+02 0.196E+02 -.266E+02 0.763E+02 -.823E+00 0.285E+01 -.486E+01 -.453E-03 0.123E-02 0.251E-03
-.647E+02 -.269E+02 0.326E+02 0.681E+02 0.310E+02 -.346E+02 -.339E+01 -.406E+01 0.196E+01 0.123E-02 -.185E-02 0.794E-04
-.288E+02 0.639E+02 0.421E+02 0.294E+02 -.686E+02 -.454E+02 -.593E+00 0.471E+01 0.323E+01 -.814E-03 -.211E-02 0.235E-02
-.456E+02 0.373E+02 -.508E+02 0.471E+02 -.386E+02 0.562E+02 -.141E+01 0.128E+01 -.537E+01 -.115E-02 -.442E-03 0.110E-02
0.171E+02 -.605E+02 -.449E+02 -.154E+02 0.650E+02 0.478E+02 -.168E+01 -.448E+01 -.288E+01 0.152E-02 -.736E-03 0.264E-02
0.449E+02 0.405E+02 -.518E+02 -.466E+02 -.444E+02 0.554E+02 0.176E+01 0.391E+01 -.367E+01 -.460E-03 -.103E-02 -.192E-03
0.668E+02 -.236E+02 0.277E+02 -.712E+02 0.251E+02 -.310E+02 0.437E+01 -.158E+01 0.325E+01 0.521E-03 0.857E-03 -.267E-03
0.228E+02 0.473E+02 0.185E+02 -.229E+02 -.473E+02 -.185E+02 0.655E-01 -.152E-01 0.252E-01 0.369E-03 0.178E-03 -.147E-02
-----------------------------------------------------------------------------------------------
-.113E+02 -.325E+02 -.113E+02 0.000E+00 0.163E-12 -.124E-12 0.112E+02 0.325E+02 0.113E+02 0.665E-01 -.288E-01 0.498E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10067 6.40811 4.84680 -0.003165 -0.017943 -0.060774
5.68338 7.90908 4.51749 0.010286 0.013707 -0.012538
5.52689 6.09578 6.39267 -0.027200 -0.047154 -0.015266
5.74226 5.25666 3.83041 -0.007693 0.006627 0.021474
3.49968 6.26469 4.56134 0.015159 0.004921 -0.006644
5.46481 8.63431 3.30273 -0.003284 -0.017309 -0.011701
6.06997 7.00891 7.34531 0.030599 0.036850 0.044696
7.11999 4.85247 3.91952 -0.030835 0.009519 -0.009635
2.48793 6.81023 5.40796 -0.013552 -0.002125 -0.006567
5.80258 9.66794 3.46074 -0.007119 -0.003971 0.004821
4.39836 8.64498 3.02497 -0.003744 0.000701 0.019657
6.03949 8.19062 2.47299 0.009907 0.003861 0.004645
5.38237 7.84703 7.53717 -0.024524 0.015313 0.009617
7.03019 7.42261 7.00111 0.017928 -0.004297 -0.013075
6.22863 6.45771 8.28230 0.000552 -0.016370 0.007345
7.77301 5.65124 3.53864 0.021921 0.023287 -0.010360
7.23417 3.95505 3.29819 -0.004264 -0.009845 -0.022561
7.39051 4.61211 4.95733 0.035998 -0.010703 0.036397
2.83779 7.69124 5.97051 0.011825 0.038283 0.006833
2.14548 6.04863 6.12529 -0.007431 -0.014775 0.007161
1.64159 7.11644 4.77678 -0.019535 -0.008878 -0.003773
4.78396 3.75180 3.54560 -0.001830 0.000301 0.010247
-----------------------------------------------------------------------------------
total drift: -0.007601 0.001113 0.000422
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0660573849 eV
energy without entropy= -116.0096801344 energy(sigma->0) = -116.04726497
d Force = 0.1133061E-03[ 0.511E-05, 0.221E-03] d Energy = 0.1155047E-03-0.220E-05
d Force =-0.1006222E+01[-0.100E+01,-0.101E+01] d Ewald =-0.1006223E+01 0.326E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2689933E-03 (-0.1108414E-01)
number of electron 57.0000011 magnetization
augmentation part 3.0705334 magnetization
free energy = -0.116066333700E+03 energy without entropy= -0.116009955978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1539047E-03 (-0.1974190E-03)
number of electron 57.0000011 magnetization
augmentation part 3.0711014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
1.1284
free energy = -0.116066487605E+03 energy without entropy= -0.116010109860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 196( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.9827016E-05 (-0.6636777E-05)
number of electron 57.0000011 magnetization
augmentation part 3.0711014 magnetization
free energy = -0.116066477778E+03 energy without entropy= -0.116010100130E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5986 2 -79.7904 3 -79.7900 4 -80.2484 5 -79.7159
6 -58.8667 7 -58.8964 8 -58.9549 9 -58.9255 10 -41.1000
11 -41.1249 12 -41.1390 13 -41.1531 14 -41.1225 15 -41.1508
16 -41.3074 17 -41.1893 18 -41.2040 19 -41.2686 20 -41.0960
21 -41.1752 22 -39.1517
E-fermi : -2.9082 XC(G=0): -2.5375 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2313 2.00000
2 -24.4535 2.00000
3 -24.2793 2.00000
4 -24.2151 2.00000
5 -16.6915 2.00000
6 -16.1205 2.00000
7 -16.0156 2.00000
8 -15.8911 2.00000
9 -12.5978 2.00000
10 -11.4063 2.00000
11 -11.2306 2.00000
12 -11.2021 2.00000
13 -10.3524 2.00000
14 -10.2428 2.00000
15 -10.1197 2.00000
16 -10.0717 2.00000
17 -10.0240 2.00000
18 -9.7922 2.00000
19 -9.6883 2.00000
20 -9.6220 2.00000
21 -7.6073 2.00000
22 -7.1348 2.00000
23 -6.8538 2.00000
24 -6.6133 2.00000
25 -6.4531 2.00000
26 -6.2369 2.00000
27 -6.0494 2.00000
28 -5.7113 2.00000
29 -2.9043 0.96756
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31 0.7017 -0.00000
32 0.8599 -0.00000
33 1.0131 -0.00000
34 1.0615 -0.00000
35 1.1862 -0.00000
36 1.2664 -0.00000
37 1.8696 -0.00000
38 1.8878 -0.00000
39 2.0680 -0.00000
40 2.1415 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2317 2.00000
2 -24.4540 2.00000
3 -24.2798 2.00000
4 -24.2156 2.00000
5 -16.6910 2.00000
6 -16.1205 2.00000
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12 -11.2017 2.00000
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28 -5.7144 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2317 2.00000
2 -24.4539 2.00000
3 -24.2797 2.00000
4 -24.2157 2.00000
5 -16.6916 2.00000
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8 -15.8913 2.00000
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13 -10.3516 2.00000
14 -10.2425 2.00000
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16 -10.0723 2.00000
17 -10.0243 2.00000
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19 -9.6890 2.00000
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23 -6.8551 2.00000
24 -6.6142 2.00000
25 -6.4520 2.00000
26 -6.2356 2.00000
27 -6.0503 2.00000
28 -5.7123 2.00000
29 -2.9111 1.02481
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35 1.2090 -0.00000
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39 1.9864 -0.00000
40 2.2886 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2317 2.00000
2 -24.4539 2.00000
3 -24.2798 2.00000
4 -24.2157 2.00000
5 -16.6915 2.00000
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14 -10.2446 2.00000
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19 -9.6887 2.00000
20 -9.6229 2.00000
21 -7.6080 2.00000
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23 -6.8550 2.00000
24 -6.6145 2.00000
25 -6.4543 2.00000
26 -6.2367 2.00000
27 -6.0506 2.00000
28 -5.7119 2.00000
29 -2.9044 0.96832
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35 1.3382 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2317 2.00000
2 -24.4539 2.00000
3 -24.2798 2.00000
4 -24.2156 2.00000
5 -16.6909 2.00000
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10 -11.4063 2.00000
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14 -10.2424 2.00000
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24 -6.6138 2.00000
25 -6.4536 2.00000
26 -6.2350 2.00000
27 -6.0503 2.00000
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35 1.3110 -0.00000
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40 2.1107 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2317 2.00000
2 -24.4539 2.00000
3 -24.2798 2.00000
4 -24.2156 2.00000
5 -16.6914 2.00000
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22 -7.1359 2.00000
23 -6.8553 2.00000
24 -6.6147 2.00000
25 -6.4522 2.00000
26 -6.2339 2.00000
27 -6.0505 2.00000
28 -5.7118 2.00000
29 -2.9105 1.01963
30 0.1290 -0.00000
31 0.2492 -0.00000
32 0.5983 -0.00000
33 0.7414 -0.00000
34 1.0754 -0.00000
35 1.4229 -0.00000
36 1.5291 -0.00000
37 1.7464 -0.00000
38 1.7853 -0.00000
39 1.9355 -0.00000
40 2.1309 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2317 2.00000
2 -24.4539 2.00000
3 -24.2797 2.00000
4 -24.2157 2.00000
5 -16.6908 2.00000
6 -16.1200 2.00000
7 -16.0166 2.00000
8 -15.8927 2.00000
9 -12.5965 2.00000
10 -11.4056 2.00000
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12 -11.2020 2.00000
13 -10.3546 2.00000
14 -10.2445 2.00000
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18 -9.7926 2.00000
19 -9.6922 2.00000
20 -9.6225 2.00000
21 -7.6098 2.00000
22 -7.1323 2.00000
23 -6.8536 2.00000
24 -6.6146 2.00000
25 -6.4555 2.00000
26 -6.2363 2.00000
27 -6.0502 2.00000
28 -5.7139 2.00000
29 -2.9056 0.97836
30 0.2319 -0.00000
31 0.2891 -0.00000
32 0.4814 -0.00000
33 0.6860 -0.00000
34 1.0932 -0.00000
35 1.4097 -0.00000
36 1.6233 -0.00000
37 1.7692 -0.00000
38 1.8281 -0.00000
39 1.9875 -0.00000
40 2.1871 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2314 2.00000
2 -24.4536 2.00000
3 -24.2794 2.00000
4 -24.2153 2.00000
5 -16.6906 2.00000
6 -16.1201 2.00000
7 -16.0164 2.00000
8 -15.8925 2.00000
9 -12.5963 2.00000
10 -11.4057 2.00000
11 -11.2322 2.00000
12 -11.2015 2.00000
13 -10.3530 2.00000
14 -10.2434 2.00000
15 -10.1196 2.00000
16 -10.0714 2.00000
17 -10.0225 2.00000
18 -9.7926 2.00000
19 -9.6918 2.00000
20 -9.6218 2.00000
21 -7.6090 2.00000
22 -7.1323 2.00000
23 -6.8534 2.00000
24 -6.6138 2.00000
25 -6.4529 2.00000
26 -6.2329 2.00000
27 -6.0497 2.00000
28 -5.7129 2.00000
29 -2.9111 1.02517
30 0.4058 -0.00000
31 0.4080 -0.00000
32 0.4992 -0.00000
33 0.7026 -0.00000
34 0.8948 -0.00000
35 0.9652 -0.00000
36 1.2143 -0.00000
37 1.3564 -0.00000
38 2.0779 -0.00000
39 2.2660 -0.00000
40 2.3151 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.002
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.141 0.003
0.001 0.002 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.901 -6.858 0.008 0.114 -0.078 -0.009 -0.048 0.028
-6.858 3.830 0.034 -0.055 0.045 -0.004 0.025 -0.015
0.008 0.034 5.825 0.061 0.248 -1.911 -0.034 -0.109
0.114 -0.055 0.061 5.894 0.336 -0.034 -1.935 -0.143
-0.078 0.045 0.248 0.336 5.936 -0.109 -0.143 -1.930
-0.009 -0.004 -1.911 -0.034 -0.109 0.651 0.015 0.043
-0.048 0.025 -0.034 -1.935 -0.143 0.015 0.660 0.056
0.028 -0.015 -0.109 -0.143 -1.930 0.043 0.056 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 815.41228 358.43416 621.60474 -183.14316 80.06595 -42.96020
Hartree 1503.41706 1171.39622 1348.20164 -131.32855 48.19530 -43.61087
E(xc) -233.55932 -233.67497 -233.60889 -0.01986 0.17612 0.05553
Local -2936.85496 -2159.51124 -2589.36155 309.55957 -122.33420 88.69485
n-local -115.77215 -119.77629 -117.64204 -1.30648 0.71687 0.12384
augment 21.80113 22.78454 22.06966 0.36679 -0.44634 -0.13416
Kinetic 929.86787 944.26231 932.90798 5.79962 -6.28323 -2.13630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4405596 -3.8377355 -3.5809359 -0.0720784 0.0904673 0.0326887
in kB -5.5123865 -6.1487327 -5.7372943 -0.1154824 0.1449447 0.0523731
external PRESSURE = -5.7994712 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.190E+02 0.457E+01 -.127E+02 -.169E+02 -.344E+01 0.267E+00 -.207E+01 -.115E+01 0.332E-02 -.340E-02 -.809E-02
-.117E+03 -.200E+03 -.427E+02 0.135E+03 0.212E+03 0.688E+02 -.179E+02 -.116E+02 -.261E+02 0.806E-02 0.759E-02 -.213E-01
-.690E+01 0.168E+03 -.190E+03 0.869E+00 -.200E+03 0.197E+03 0.597E+01 0.321E+02 -.719E+01 0.484E-01 0.246E-01 -.345E-02
0.324E+02 0.162E+03 0.183E+03 -.543E+02 -.172E+03 -.205E+03 0.220E+02 0.100E+02 0.223E+02 0.843E-02 -.105E-01 -.195E-01
0.191E+03 0.100E+03 0.135E+03 -.198E+03 -.119E+03 -.165E+03 0.689E+01 0.190E+02 0.294E+02 0.100E-01 -.295E-01 0.114E-01
-.796E+00 -.155E+03 0.160E+03 -.170E+00 0.159E+03 -.166E+03 0.971E+00 -.391E+01 0.571E+01 -.119E-02 0.329E-02 -.785E-02
-.820E+02 -.855E+02 -.186E+03 0.848E+02 0.898E+02 0.191E+03 -.280E+01 -.437E+01 -.479E+01 0.384E-02 0.879E-02 0.469E-02
-.188E+03 0.108E+03 0.426E+02 0.195E+03 -.111E+03 -.423E+02 -.696E+01 0.261E+01 -.327E+00 -.384E-02 -.984E-02 0.459E-02
0.190E+03 -.503E+02 -.854E+02 -.195E+03 0.525E+02 0.893E+02 0.520E+01 -.217E+01 -.391E+01 0.371E-03 -.447E-02 0.348E-02
-.203E+02 -.750E+02 0.922E+01 0.220E+02 0.803E+02 -.841E+01 -.173E+01 -.539E+01 -.801E+00 -.590E-03 0.255E-03 -.181E-02
0.606E+02 -.290E+02 0.414E+02 -.660E+02 0.291E+02 -.428E+02 0.543E+01 -.954E-01 0.146E+01 0.419E-03 0.164E-02 -.140E-02
-.352E+02 -.976E+00 0.694E+02 0.381E+02 -.123E+01 -.736E+02 -.290E+01 0.220E+01 0.423E+01 -.190E-02 0.302E-03 -.373E-03
0.284E+02 -.605E+02 -.420E+02 -.319E+02 0.648E+02 0.431E+02 0.347E+01 -.431E+01 -.102E+01 0.157E-02 0.922E-03 0.215E-03
-.700E+02 -.348E+02 -.124E+02 0.749E+02 0.370E+02 0.106E+02 -.491E+01 -.216E+01 0.175E+01 0.290E-03 0.149E-02 0.175E-02
-.188E+02 0.237E+02 -.714E+02 0.197E+02 -.266E+02 0.763E+02 -.831E+00 0.285E+01 -.486E+01 0.715E-05 0.199E-02 0.139E-02
-.646E+02 -.269E+02 0.326E+02 0.680E+02 0.310E+02 -.346E+02 -.338E+01 -.406E+01 0.196E+01 0.130E-04 -.296E-02 0.940E-04
-.289E+02 0.637E+02 0.422E+02 0.295E+02 -.684E+02 -.455E+02 -.597E+00 0.470E+01 0.324E+01 -.125E-02 -.114E-02 0.291E-02
-.456E+02 0.374E+02 -.507E+02 0.471E+02 -.387E+02 0.561E+02 -.142E+01 0.129E+01 -.535E+01 -.171E-02 -.240E-03 -.159E-02
0.172E+02 -.606E+02 -.448E+02 -.155E+02 0.651E+02 0.477E+02 -.167E+01 -.449E+01 -.287E+01 0.789E-03 -.148E-02 0.207E-02
0.448E+02 0.405E+02 -.518E+02 -.466E+02 -.443E+02 0.555E+02 0.175E+01 0.389E+01 -.367E+01 -.770E-03 -.639E-03 -.884E-03
0.669E+02 -.234E+02 0.276E+02 -.713E+02 0.249E+02 -.309E+02 0.438E+01 -.156E+01 0.324E+01 0.836E-03 0.931E-03 -.463E-03
0.228E+02 0.473E+02 0.183E+02 -.229E+02 -.473E+02 -.183E+02 0.652E-01 -.151E-01 0.255E-01 0.918E-03 0.128E-02 -.211E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.325E+02 -.112E+02 0.355E-13 -.355E-13 0.391E-13 0.113E+02 0.325E+02 0.113E+02 0.760E-01 -.112E-01 -.363E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10011 6.40776 4.84615 -0.004567 -0.010049 -0.031159
5.68329 7.90863 4.51832 0.018416 0.016228 -0.018158
5.52469 6.09482 6.39277 -0.016352 -0.029224 -0.006822
5.74206 5.25696 3.83088 -0.000572 -0.008392 0.010252
3.49926 6.26604 4.56017 0.014416 -0.001656 -0.014249
5.46561 8.63340 3.30337 0.005139 -0.006425 -0.016055
6.06997 7.00831 7.34522 0.018539 0.016140 0.030868
7.11993 4.85388 3.91887 -0.007890 -0.000055 -0.011155
2.48799 6.81075 5.40690 -0.042829 -0.012499 0.015190
5.80208 9.66739 3.46152 -0.004054 -0.002387 0.006517
4.39962 8.64388 3.02561 -0.016496 -0.001565 0.011889
6.04118 8.19106 2.47319 0.005499 0.001726 0.014182
5.38258 7.84609 7.53831 -0.026692 0.019244 0.009326
7.02977 7.42150 7.00004 0.021433 -0.001225 -0.019096
6.23001 6.45661 8.28153 -0.001196 -0.019190 0.010880
7.77221 5.65436 3.53875 0.013709 0.012477 -0.003075
7.23505 3.95761 3.29506 -0.006877 0.003181 -0.010914
7.39217 4.61137 4.95652 0.026033 -0.004663 0.016575
2.83638 7.69345 5.96766 0.013838 0.039337 0.007206
2.14664 6.04963 6.12642 0.005030 -0.002509 -0.004652
1.63924 7.11396 4.77722 -0.012143 -0.007983 -0.007464
4.78387 3.75017 3.55139 -0.002386 -0.000512 0.009914
-----------------------------------------------------------------------------------
total drift: -0.003274 0.000078 0.000712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0664777778 eV
energy without entropy= -116.0101001302 energy(sigma->0) = -116.04768523
d Force = 0.4085757E-03[ 0.312E-03, 0.505E-03] d Energy = 0.4203929E-03-0.118E-04
d Force =-0.5022979E+00[-0.499E+00,-0.505E+00] d Ewald =-0.5022971E+00-0.898E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000420 1 .order -0.000409 -0.000505 -0.000312
(g-gl).g = 0.110E-02 g.g = 0.116E-02 gl.gl = 0.105E-02
g(Force) = 0.116E-02 g(Stress)= 0.000E+00 ortho = 0.124E-04
gamma = 1.04330
trial = 0.43019
opt step = 1.12441 (harmonic = 1.12441) maximal distance =0.01513338
next E = -116.066718 (d E = -0.00066)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1154308E-03 (-0.2893174E-01)
number of electron 57.0000022 magnetization
augmentation part 3.0702940 magnetization
free energy = -0.116066372174E+03 energy without entropy= -0.116009993750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4086517E-03 (-0.5174318E-03)
number of electron 57.0000022 magnetization
augmentation part 3.0712610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
1.1178
free energy = -0.116066780826E+03 energy without entropy= -0.116010402346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2695700E-04 (-0.1526594E-04)
number of electron 57.0000022 magnetization
augmentation part 3.0710553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
0.9420 2.3117
free energy = -0.116066753869E+03 energy without entropy= -0.116010375547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 197( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1642468E-05 (-0.8738792E-05)
number of electron 57.0000022 magnetization
augmentation part 3.0710553 magnetization
free energy = -0.116066752226E+03 energy without entropy= -0.116010373966E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5953 2 -79.7876 3 -79.7778 4 -80.2578 5 -79.7155
6 -58.8657 7 -58.8950 8 -58.9673 9 -58.9257 10 -41.0993
11 -41.1311 12 -41.1366 13 -41.1571 14 -41.1278 15 -41.1519
16 -41.3017 17 -41.1872 18 -41.2012 19 -41.2644 20 -41.0831
21 -41.1676 22 -39.1563
E-fermi : -2.9148 XC(G=0): -2.5342 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2353 2.00000
2 -24.4599 2.00000
3 -24.2782 2.00000
4 -24.2098 2.00000
5 -16.6914 2.00000
6 -16.1195 2.00000
7 -16.0156 2.00000
8 -15.8896 2.00000
9 -12.5983 2.00000
10 -11.4075 2.00000
11 -11.2270 2.00000
12 -11.2054 2.00000
13 -10.3550 2.00000
14 -10.2436 2.00000
15 -10.1154 2.00000
16 -10.0704 2.00000
17 -10.0223 2.00000
18 -9.7915 2.00000
19 -9.6917 2.00000
20 -9.6165 2.00000
21 -7.6083 2.00000
22 -7.1328 2.00000
23 -6.8535 2.00000
24 -6.6092 2.00000
25 -6.4577 2.00000
26 -6.2366 2.00000
27 -6.0460 2.00000
28 -5.7104 2.00000
29 -2.9110 0.96778
30 -0.2301 -0.00000
31 0.7010 -0.00000
32 0.8617 -0.00000
33 1.0150 -0.00000
34 1.0623 -0.00000
35 1.1873 -0.00000
36 1.2689 -0.00000
37 1.8704 -0.00000
38 1.8888 -0.00000
39 2.0675 -0.00000
40 2.1425 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4603 2.00000
3 -24.2787 2.00000
4 -24.2103 2.00000
5 -16.6910 2.00000
6 -16.1194 2.00000
7 -16.0159 2.00000
8 -15.8913 2.00000
9 -12.5977 2.00000
10 -11.4072 2.00000
11 -11.2275 2.00000
12 -11.2049 2.00000
13 -10.3574 2.00000
14 -10.2442 2.00000
15 -10.1164 2.00000
16 -10.0702 2.00000
17 -10.0212 2.00000
18 -9.7917 2.00000
19 -9.6956 2.00000
20 -9.6168 2.00000
21 -7.6107 2.00000
22 -7.1306 2.00000
23 -6.8533 2.00000
24 -6.6099 2.00000
25 -6.4600 2.00000
26 -6.2371 2.00000
27 -6.0466 2.00000
28 -5.7135 2.00000
29 -2.9128 0.98273
30 0.0083 -0.00000
31 0.2381 -0.00000
32 0.7864 -0.00000
33 1.0809 -0.00000
34 1.3424 -0.00000
35 1.3670 -0.00000
36 1.4247 -0.00000
37 1.6141 -0.00000
38 1.6470 -0.00000
39 1.8141 -0.00000
40 2.1655 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4603 2.00000
3 -24.2786 2.00000
4 -24.2103 2.00000
5 -16.6915 2.00000
6 -16.1199 2.00000
7 -16.0159 2.00000
8 -15.8899 2.00000
9 -12.5987 2.00000
10 -11.4082 2.00000
11 -11.2275 2.00000
12 -11.2056 2.00000
13 -10.3542 2.00000
14 -10.2433 2.00000
15 -10.1182 2.00000
16 -10.0710 2.00000
17 -10.0226 2.00000
18 -9.7925 2.00000
19 -9.6924 2.00000
20 -9.6169 2.00000
21 -7.6087 2.00000
22 -7.1340 2.00000
23 -6.8549 2.00000
24 -6.6102 2.00000
25 -6.4566 2.00000
26 -6.2352 2.00000
27 -6.0470 2.00000
28 -5.7114 2.00000
29 -2.9177 1.02462
30 -0.0809 -0.00000
31 0.3478 -0.00000
32 0.8667 -0.00000
33 0.9348 -0.00000
34 1.2014 -0.00000
35 1.2092 -0.00000
36 1.4735 -0.00000
37 1.5937 -0.00000
38 1.7008 -0.00000
39 1.9892 -0.00000
40 2.2885 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2356 2.00000
2 -24.4603 2.00000
3 -24.2787 2.00000
4 -24.2103 2.00000
5 -16.6915 2.00000
6 -16.1193 2.00000
7 -16.0166 2.00000
8 -15.8899 2.00000
9 -12.5980 2.00000
10 -11.4079 2.00000
11 -11.2289 2.00000
12 -11.2061 2.00000
13 -10.3554 2.00000
14 -10.2453 2.00000
15 -10.1129 2.00000
16 -10.0714 2.00000
17 -10.0227 2.00000
18 -9.7921 2.00000
19 -9.6921 2.00000
20 -9.6174 2.00000
21 -7.6090 2.00000
22 -7.1333 2.00000
23 -6.8548 2.00000
24 -6.6105 2.00000
25 -6.4590 2.00000
26 -6.2363 2.00000
27 -6.0472 2.00000
28 -5.7110 2.00000
29 -2.9111 0.96855
30 -0.0115 -0.00000
31 0.1421 -0.00000
32 0.8678 -0.00000
33 1.1844 -0.00000
34 1.2181 -0.00000
35 1.3394 -0.00000
36 1.4376 -0.00000
37 1.4919 -0.00000
38 1.7244 -0.00000
39 1.8174 -0.00000
40 2.2057 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2356 2.00000
2 -24.4603 2.00000
3 -24.2787 2.00000
4 -24.2102 2.00000
5 -16.6909 2.00000
6 -16.1196 2.00000
7 -16.0159 2.00000
8 -15.8912 2.00000
9 -12.5978 2.00000
10 -11.4075 2.00000
11 -11.2275 2.00000
12 -11.2047 2.00000
13 -10.3560 2.00000
14 -10.2432 2.00000
15 -10.1186 2.00000
16 -10.0701 2.00000
17 -10.0210 2.00000
18 -9.7920 2.00000
19 -9.6958 2.00000
20 -9.6165 2.00000
21 -7.6102 2.00000
22 -7.1313 2.00000
23 -6.8536 2.00000
24 -6.6098 2.00000
25 -6.4582 2.00000
26 -6.2346 2.00000
27 -6.0469 2.00000
28 -5.7134 2.00000
29 -2.9187 1.03339
30 0.1841 -0.00000
31 0.2950 -0.00000
32 0.5815 -0.00000
33 0.7959 -0.00000
34 1.1079 -0.00000
35 1.3133 -0.00000
36 1.4499 -0.00000
37 1.5979 -0.00000
38 1.8593 -0.00000
39 1.9556 -0.00000
40 2.1145 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2357 2.00000
2 -24.4602 2.00000
3 -24.2786 2.00000
4 -24.2103 2.00000
5 -16.6913 2.00000
6 -16.1195 2.00000
7 -16.0166 2.00000
8 -15.8899 2.00000
9 -12.5980 2.00000
10 -11.4082 2.00000
11 -11.2288 2.00000
12 -11.2058 2.00000
13 -10.3541 2.00000
14 -10.2445 2.00000
15 -10.1154 2.00000
16 -10.0714 2.00000
17 -10.0226 2.00000
18 -9.7928 2.00000
19 -9.6922 2.00000
20 -9.6169 2.00000
21 -7.6086 2.00000
22 -7.1338 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4603 2.00000
3 -24.2786 2.00000
4 -24.2103 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2353 2.00000
2 -24.4600 2.00000
3 -24.2782 2.00000
4 -24.2099 2.00000
5 -16.6905 2.00000
6 -16.1190 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.348 0.001 0.001 8.111 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.111 0.001 0.002 15.141 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.918 -6.869 0.004 0.098 -0.077 -0.007 -0.042 0.028
-6.869 3.837 0.036 -0.045 0.045 -0.005 0.021 -0.015
0.004 0.036 5.839 0.069 0.241 -1.917 -0.037 -0.106
0.098 -0.045 0.069 5.894 0.327 -0.037 -1.936 -0.140
-0.077 0.045 0.241 0.327 5.944 -0.106 -0.139 -1.933
-0.007 -0.005 -1.917 -0.037 -0.106 0.653 0.016 0.042
-0.042 0.021 -0.037 -1.936 -0.139 0.016 0.660 0.055
0.028 -0.015 -0.106 -0.140 -1.933 0.042 0.055 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 817.47785 357.66359 621.10719 -182.95371 79.22038 -44.09330
Hartree 1504.77816 1170.89060 1348.07625 -131.04329 47.52441 -44.08832
E(xc) -233.55534 -233.67462 -233.60653 -0.01908 0.17317 0.05360
Local -2940.18001 -2158.32661 -2588.83158 309.06876 -120.83949 90.19946
n-local -115.74433 -119.73459 -117.62599 -1.30992 0.72642 0.10214
augment 21.79530 22.78217 22.06840 0.36507 -0.44358 -0.12894
Kinetic 929.73939 944.28660 932.89332 5.79275 -6.26974 -2.04161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4414547 -3.8653386 -3.6714051 -0.0994287 0.0915755 0.0030160
in kB -5.5138207 -6.1929578 -5.8822420 -0.1593024 0.1467201 0.0048321
external PRESSURE = -5.8630069 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.191E+02 0.447E+01 -.128E+02 -.170E+02 -.334E+01 0.250E+00 -.206E+01 -.110E+01 0.909E-03 0.226E-02 -.736E-02
-.117E+03 -.200E+03 -.431E+02 0.135E+03 0.212E+03 0.693E+02 -.178E+02 -.116E+02 -.262E+02 0.616E-03 -.169E-02 -.226E-02
-.624E+01 0.168E+03 -.190E+03 0.137E+00 -.200E+03 0.198E+03 0.611E+01 0.320E+02 -.726E+01 -.528E-02 -.370E-02 -.422E-02
0.323E+02 0.163E+03 0.182E+03 -.543E+02 -.173E+03 -.205E+03 0.220E+02 0.101E+02 0.223E+02 -.944E-02 0.888E-02 -.627E-02
0.191E+03 0.999E+02 0.136E+03 -.198E+03 -.119E+03 -.165E+03 0.686E+01 0.189E+02 0.295E+02 0.205E-02 0.695E-02 -.178E-01
-.116E+01 -.155E+03 0.160E+03 0.201E+00 0.159E+03 -.166E+03 0.973E+00 -.390E+01 0.571E+01 0.248E-02 -.461E-02 0.497E-02
-.821E+02 -.852E+02 -.186E+03 0.849E+02 0.896E+02 0.190E+03 -.281E+01 -.437E+01 -.478E+01 0.320E-02 -.182E-03 0.195E-02
-.188E+03 0.108E+03 0.427E+02 0.195E+03 -.111E+03 -.424E+02 -.697E+01 0.260E+01 -.324E+00 -.285E-04 0.498E-02 -.599E-02
0.190E+03 -.503E+02 -.854E+02 -.196E+03 0.525E+02 0.894E+02 0.517E+01 -.218E+01 -.390E+01 0.434E-02 -.628E-03 -.100E-01
-.202E+02 -.750E+02 0.921E+01 0.219E+02 0.804E+02 -.840E+01 -.172E+01 -.539E+01 -.802E+00 0.191E-03 -.100E-02 0.511E-06
0.606E+02 -.291E+02 0.415E+02 -.661E+02 0.291E+02 -.429E+02 0.544E+01 -.948E-01 0.146E+01 0.101E-02 -.461E-03 0.532E-03
-.353E+02 -.110E+01 0.693E+02 0.382E+02 -.109E+01 -.735E+02 -.290E+01 0.219E+01 0.423E+01 0.464E-04 -.636E-03 0.785E-03
0.284E+02 -.604E+02 -.421E+02 -.319E+02 0.647E+02 0.431E+02 0.347E+01 -.431E+01 -.103E+01 0.337E-03 0.348E-03 0.121E-03
-.700E+02 -.348E+02 -.123E+02 0.750E+02 0.369E+02 0.105E+02 -.492E+01 -.216E+01 0.176E+01 0.636E-03 -.140E-04 0.251E-04
-.190E+02 0.238E+02 -.714E+02 0.198E+02 -.267E+02 0.762E+02 -.843E+00 0.286E+01 -.486E+01 0.512E-03 -.197E-03 0.787E-03
-.646E+02 -.270E+02 0.325E+02 0.679E+02 0.311E+02 -.345E+02 -.336E+01 -.407E+01 0.194E+01 0.594E-03 0.110E-02 -.140E-02
-.289E+02 0.635E+02 0.424E+02 0.295E+02 -.682E+02 -.457E+02 -.604E+00 0.467E+01 0.325E+01 0.135E-03 -.100E-02 -.201E-02
-.457E+02 0.374E+02 -.506E+02 0.471E+02 -.387E+02 0.559E+02 -.143E+01 0.131E+01 -.533E+01 0.712E-03 0.392E-03 0.116E-02
0.173E+02 -.608E+02 -.446E+02 -.156E+02 0.653E+02 0.475E+02 -.166E+01 -.450E+01 -.285E+01 0.751E-03 0.767E-03 -.415E-03
0.447E+02 0.403E+02 -.519E+02 -.464E+02 -.442E+02 0.556E+02 0.174E+01 0.387E+01 -.368E+01 -.778E-03 -.100E-02 -.346E-03
0.670E+02 -.231E+02 0.275E+02 -.714E+02 0.246E+02 -.307E+02 0.440E+01 -.153E+01 0.322E+01 -.181E-03 0.260E-03 -.164E-02
0.228E+02 0.474E+02 0.181E+02 -.228E+02 -.474E+02 -.181E+02 0.647E-01 -.148E-01 0.255E-01 -.551E-04 0.595E-03 -.171E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.324E+02 -.112E+02 -.320E-13 0.995E-13 -.782E-13 0.114E+02 0.324E+02 0.112E+02 0.275E-02 0.114E-01 -.512E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09921 6.40720 4.84509 -0.007315 0.007122 0.029361
5.68315 7.90792 4.51966 0.035581 0.022347 -0.028313
5.52114 6.09328 6.39293 0.003883 0.004186 0.007219
5.74173 5.25744 3.83162 0.007703 -0.036612 -0.013050
3.49858 6.26822 4.55830 0.015773 -0.020241 -0.028410
5.46689 8.63193 3.30442 0.019078 0.010780 -0.025257
6.06996 7.00732 7.34508 -0.003779 -0.017649 0.007030
7.11983 4.85615 3.91782 0.027154 -0.013069 -0.015379
2.48809 6.81158 5.40518 -0.088995 -0.027230 0.051521
5.80128 9.66649 3.46278 0.001215 0.000853 0.009252
4.40166 8.64211 3.02663 -0.038589 -0.005054 -0.001165
6.04392 8.19179 2.47351 -0.001128 -0.002049 0.028911
5.38293 7.84457 7.54013 -0.029060 0.024655 0.009339
7.02910 7.41971 6.99832 0.027000 0.004102 -0.028124
6.23222 6.45483 8.28027 -0.003730 -0.023309 0.016704
7.77090 5.65941 3.53892 -0.001331 -0.008280 0.010113
7.23647 3.96174 3.28999 -0.011921 0.026378 0.010334
7.39485 4.61017 4.95521 0.007925 0.006018 -0.019500
2.83411 7.69703 5.96305 0.016232 0.037937 0.007062
2.14852 6.05126 6.12826 0.026198 0.018886 -0.025218
1.63543 7.10996 4.77795 0.001651 -0.007306 -0.011851
4.78373 3.74755 3.56073 -0.003545 -0.002466 0.009422
-----------------------------------------------------------------------------------
total drift: 0.000877 0.003272 -0.003281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0667522263 eV
energy without entropy= -116.0103739657 energy(sigma->0) = -116.04795947
d Force = 0.2131207E-03[-0.771E-04, 0.503E-03] d Energy = 0.2744485E-03-0.613E-04
d Force =-0.7974560E+00[-0.789E+00,-0.806E+00] d Ewald =-0.7974522E+00-0.377E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2560158E-03 (-0.1074586E-01)
number of electron 57.0000029 magnetization
augmentation part 3.0702949 magnetization
free energy = -0.116067009885E+03 energy without entropy= -0.116010631386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1506001E-03 (-0.1901086E-03)
number of electron 57.0000029 magnetization
augmentation part 3.0705666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
1.1617
free energy = -0.116067160485E+03 energy without entropy= -0.116010781958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 198( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7347301E-05 (-0.4984337E-05)
number of electron 57.0000029 magnetization
augmentation part 3.0705666 magnetization
free energy = -0.116067153137E+03 energy without entropy= -0.116010774692E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5946 2 -79.7897 3 -79.7768 4 -80.2576 5 -79.7184
6 -58.8639 7 -58.8953 8 -58.9655 9 -58.9268 10 -41.0988
11 -41.1247 12 -41.1420 13 -41.1504 14 -41.1233 15 -41.1523
16 -41.3042 17 -41.1889 18 -41.1953 19 -41.2560 20 -41.0941
21 -41.1735 22 -39.1566
E-fermi : -2.9152 XC(G=0): -2.5347 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2335 2.00000
2 -24.4587 2.00000
3 -24.2724 2.00000
4 -24.2086 2.00000
5 -16.6904 2.00000
6 -16.1177 2.00000
7 -16.0139 2.00000
8 -15.8913 2.00000
9 -12.5952 2.00000
10 -11.4048 2.00000
11 -11.2242 2.00000
12 -11.2022 2.00000
13 -10.3541 2.00000
14 -10.2428 2.00000
15 -10.1142 2.00000
16 -10.0701 2.00000
17 -10.0203 2.00000
18 -9.7930 2.00000
19 -9.6904 2.00000
20 -9.6147 2.00000
21 -7.6086 2.00000
22 -7.1333 2.00000
23 -6.8535 2.00000
24 -6.6105 2.00000
25 -6.4583 2.00000
26 -6.2388 2.00000
27 -6.0459 2.00000
28 -5.7133 2.00000
29 -2.9114 0.96785
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31 0.7013 -0.00000
32 0.8602 -0.00000
33 1.0142 -0.00000
34 1.0612 -0.00000
35 1.1866 -0.00000
36 1.2693 -0.00000
37 1.8686 -0.00000
38 1.8881 -0.00000
39 2.0670 -0.00000
40 2.1410 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2339 2.00000
2 -24.4591 2.00000
3 -24.2728 2.00000
4 -24.2091 2.00000
5 -16.6900 2.00000
6 -16.1176 2.00000
7 -16.0142 2.00000
8 -15.8930 2.00000
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12 -11.2018 2.00000
13 -10.3564 2.00000
14 -10.2435 2.00000
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24 -6.6112 2.00000
25 -6.4605 2.00000
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27 -6.0465 2.00000
28 -5.7164 2.00000
29 -2.9132 0.98282
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39 1.8144 -0.00000
40 2.1653 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2339 2.00000
2 -24.4591 2.00000
3 -24.2728 2.00000
4 -24.2092 2.00000
5 -16.6905 2.00000
6 -16.1181 2.00000
7 -16.0142 2.00000
8 -15.8916 2.00000
9 -12.5955 2.00000
10 -11.4056 2.00000
11 -11.2247 2.00000
12 -11.2025 2.00000
13 -10.3533 2.00000
14 -10.2426 2.00000
15 -10.1170 2.00000
16 -10.0708 2.00000
17 -10.0207 2.00000
18 -9.7940 2.00000
19 -9.6910 2.00000
20 -9.6151 2.00000
21 -7.6090 2.00000
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24 -6.6115 2.00000
25 -6.4571 2.00000
26 -6.2375 2.00000
27 -6.0469 2.00000
28 -5.7143 2.00000
29 -2.9181 1.02457
30 -0.0820 -0.00000
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34 1.2012 -0.00000
35 1.2080 -0.00000
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39 1.9893 -0.00000
40 2.2872 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2339 2.00000
2 -24.4591 2.00000
3 -24.2728 2.00000
4 -24.2092 2.00000
5 -16.6905 2.00000
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10 -11.4053 2.00000
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14 -10.2446 2.00000
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19 -9.6908 2.00000
20 -9.6156 2.00000
21 -7.6093 2.00000
22 -7.1338 2.00000
23 -6.8547 2.00000
24 -6.6118 2.00000
25 -6.4595 2.00000
26 -6.2386 2.00000
27 -6.0471 2.00000
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29 -2.9115 0.96859
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40 2.2041 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2339 2.00000
2 -24.4591 2.00000
3 -24.2728 2.00000
4 -24.2091 2.00000
5 -16.6899 2.00000
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14 -10.2425 2.00000
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24 -6.6111 2.00000
25 -6.4588 2.00000
26 -6.2369 2.00000
27 -6.0469 2.00000
28 -5.7163 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2339 2.00000
2 -24.4590 2.00000
3 -24.2728 2.00000
4 -24.2091 2.00000
5 -16.6903 2.00000
6 -16.1177 2.00000
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24 -6.6119 2.00000
25 -6.4574 2.00000
26 -6.2359 2.00000
27 -6.0471 2.00000
28 -5.7138 2.00000
29 -2.9175 1.01943
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31 0.2482 -0.00000
32 0.6007 -0.00000
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34 1.0758 -0.00000
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39 1.9369 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2339 2.00000
2 -24.4590 2.00000
3 -24.2728 2.00000
4 -24.2092 2.00000
5 -16.6898 2.00000
6 -16.1171 2.00000
7 -16.0149 2.00000
8 -15.8930 2.00000
9 -12.5939 2.00000
10 -11.4042 2.00000
11 -11.2263 2.00000
12 -11.2022 2.00000
13 -10.3563 2.00000
14 -10.2445 2.00000
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16 -10.0703 2.00000
17 -10.0194 2.00000
18 -9.7934 2.00000
19 -9.6942 2.00000
20 -9.6152 2.00000
21 -7.6110 2.00000
22 -7.1307 2.00000
23 -6.8532 2.00000
24 -6.6118 2.00000
25 -6.4608 2.00000
26 -6.2383 2.00000
27 -6.0468 2.00000
28 -5.7159 2.00000
29 -2.9127 0.97855
30 0.2294 -0.00000
31 0.2902 -0.00000
32 0.4836 -0.00000
33 0.6876 -0.00000
34 1.0940 -0.00000
35 1.4069 -0.00000
36 1.6262 -0.00000
37 1.7669 -0.00000
38 1.8290 -0.00000
39 1.9880 -0.00000
40 2.1885 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2336 2.00000
2 -24.4587 2.00000
3 -24.2724 2.00000
4 -24.2088 2.00000
5 -16.6895 2.00000
6 -16.1172 2.00000
7 -16.0147 2.00000
8 -15.8927 2.00000
9 -12.5937 2.00000
10 -11.4042 2.00000
11 -11.2258 2.00000
12 -11.2016 2.00000
13 -10.3547 2.00000
14 -10.2435 2.00000
15 -10.1140 2.00000
16 -10.0700 2.00000
17 -10.0188 2.00000
18 -9.7935 2.00000
19 -9.6938 2.00000
20 -9.6146 2.00000
21 -7.6103 2.00000
22 -7.1307 2.00000
23 -6.8531 2.00000
24 -6.6111 2.00000
25 -6.4581 2.00000
26 -6.2349 2.00000
27 -6.0462 2.00000
28 -5.7149 2.00000
29 -2.9181 1.02485
30 0.4037 -0.00000
31 0.4064 -0.00000
32 0.5017 -0.00000
33 0.7022 -0.00000
34 0.8971 -0.00000
35 0.9670 -0.00000
36 1.2153 -0.00000
37 1.3619 -0.00000
38 2.0767 -0.00000
39 2.2629 -0.00000
40 2.3146 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.348 0.001 0.001 8.111 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.111 0.001 0.002 15.141 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.920 -6.869 0.001 0.096 -0.082 -0.006 -0.041 0.030
-6.869 3.837 0.038 -0.043 0.047 -0.005 0.020 -0.016
0.001 0.038 5.836 0.070 0.239 -1.915 -0.037 -0.105
0.096 -0.043 0.070 5.894 0.328 -0.037 -1.936 -0.140
-0.082 0.047 0.239 0.328 5.948 -0.105 -0.139 -1.934
-0.006 -0.005 -1.915 -0.037 -0.105 0.653 0.016 0.042
-0.041 0.020 -0.037 -1.936 -0.139 0.016 0.660 0.055
0.030 -0.016 -0.105 -0.140 -1.934 0.042 0.055 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.30460 356.81483 620.74037 -182.39241 78.45079 -44.44592
Hartree 1505.35731 1170.37623 1347.76011 -130.71535 47.10176 -44.35064
E(xc) -233.54426 -233.66435 -233.59622 -0.01748 0.17126 0.05302
Local -2941.55869 -2156.99520 -2588.13468 308.22294 -119.71054 90.79546
n-local -115.70944 -119.73012 -117.60989 -1.30740 0.72963 0.09584
augment 21.79489 22.78673 22.06981 0.36136 -0.44086 -0.12735
Kinetic 929.63557 944.29477 932.85752 5.74434 -6.24333 -2.00858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4724868 -3.8695764 -3.6654399 -0.1040025 0.0587072 0.0118282
in kB -5.5635396 -6.1997475 -5.8726848 -0.1666304 0.0940594 0.0189508
external PRESSURE = -5.8786573 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.191E+02 0.442E+01 -.128E+02 -.170E+02 -.328E+01 0.272E+00 -.204E+01 -.110E+01 0.370E-02 -.158E-02 -.321E-02
-.117E+03 -.200E+03 -.434E+02 0.135E+03 0.212E+03 0.696E+02 -.178E+02 -.116E+02 -.262E+02 -.329E-02 -.239E-02 -.934E-02
-.587E+01 0.168E+03 -.191E+03 -.323E+00 -.200E+03 0.198E+03 0.616E+01 0.320E+02 -.730E+01 0.429E-01 0.202E-01 -.209E-02
0.323E+02 0.163E+03 0.182E+03 -.543E+02 -.173E+03 -.205E+03 0.220E+02 0.101E+02 0.223E+02 0.451E-02 0.443E-02 -.968E-02
0.191E+03 0.995E+02 0.136E+03 -.198E+03 -.118E+03 -.165E+03 0.690E+01 0.189E+02 0.295E+02 -.362E-02 -.204E-01 0.294E-01
-.126E+01 -.155E+03 0.161E+03 0.295E+00 0.159E+03 -.166E+03 0.959E+00 -.389E+01 0.572E+01 -.440E-02 0.345E-02 -.588E-02
-.822E+02 -.851E+02 -.185E+03 0.850E+02 0.895E+02 0.190E+03 -.281E+01 -.436E+01 -.478E+01 0.349E-02 0.923E-02 0.394E-02
-.188E+03 0.108E+03 0.427E+02 0.195E+03 -.110E+03 -.424E+02 -.697E+01 0.260E+01 -.316E+00 -.176E-02 -.817E-02 0.643E-02
0.190E+03 -.502E+02 -.853E+02 -.195E+03 0.524E+02 0.893E+02 0.519E+01 -.216E+01 -.392E+01 0.307E-02 0.598E-03 0.390E-02
-.201E+02 -.751E+02 0.918E+01 0.218E+02 0.805E+02 -.837E+01 -.171E+01 -.539E+01 -.806E+00 -.499E-03 0.539E-03 -.147E-02
0.606E+02 -.291E+02 0.415E+02 -.660E+02 0.291E+02 -.429E+02 0.544E+01 -.933E-01 0.145E+01 0.672E-03 0.163E-02 -.950E-03
-.354E+02 -.114E+01 0.693E+02 0.383E+02 -.105E+01 -.736E+02 -.291E+01 0.218E+01 0.424E+01 -.129E-02 -.371E-04 -.113E-02
0.284E+02 -.604E+02 -.421E+02 -.319E+02 0.647E+02 0.432E+02 0.347E+01 -.430E+01 -.103E+01 0.194E-02 -.172E-04 -.208E-03
-.700E+02 -.347E+02 -.123E+02 0.749E+02 0.369E+02 0.105E+02 -.491E+01 -.216E+01 0.176E+01 -.470E-03 0.991E-03 0.209E-02
-.191E+02 0.238E+02 -.713E+02 0.199E+02 -.267E+02 0.762E+02 -.850E+00 0.286E+01 -.486E+01 -.172E-04 0.216E-02 0.699E-03
-.645E+02 -.271E+02 0.325E+02 0.679E+02 0.312E+02 -.344E+02 -.336E+01 -.407E+01 0.194E+01 0.810E-03 -.215E-02 -.177E-04
-.290E+02 0.635E+02 0.426E+02 0.296E+02 -.681E+02 -.458E+02 -.605E+00 0.467E+01 0.326E+01 -.709E-03 -.207E-02 0.213E-02
-.457E+02 0.375E+02 -.505E+02 0.472E+02 -.388E+02 0.558E+02 -.143E+01 0.131E+01 -.532E+01 -.137E-02 -.117E-03 -.529E-03
0.173E+02 -.608E+02 -.445E+02 -.156E+02 0.653E+02 0.473E+02 -.165E+01 -.450E+01 -.283E+01 0.434E-03 -.205E-02 0.176E-02
0.446E+02 0.403E+02 -.521E+02 -.463E+02 -.442E+02 0.557E+02 0.173E+01 0.388E+01 -.370E+01 -.132E-02 -.121E-02 0.454E-03
0.670E+02 -.229E+02 0.275E+02 -.714E+02 0.244E+02 -.307E+02 0.441E+01 -.152E+01 0.322E+01 0.356E-03 0.137E-02 -.240E-03
0.227E+02 0.474E+02 0.180E+02 -.228E+02 -.474E+02 -.180E+02 0.646E-01 -.148E-01 0.259E-01 0.434E-03 0.521E-03 -.228E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.324E+02 -.112E+02 -.185E-12 -.568E-13 -.959E-13 0.116E+02 0.324E+02 0.112E+02 0.436E-01 0.500E-02 0.138E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09856 6.40697 4.84491 0.006016 0.016097 0.035017
5.68361 7.90784 4.52003 0.035318 0.000703 -0.017668
5.51908 6.09241 6.39313 0.007929 0.014065 0.016181
5.74166 5.25716 3.83186 0.006355 -0.032155 -0.008325
3.49842 6.26922 4.55674 -0.021621 -0.007534 -0.013345
5.46795 8.63121 3.30465 -0.007621 0.019913 -0.015235
6.06990 7.00646 7.34510 -0.007337 -0.013413 -0.003696
7.12019 4.85731 3.91696 0.033044 -0.002692 -0.007184
2.48678 6.81165 5.40495 -0.038648 0.010671 0.027546
5.80082 9.66597 3.46367 0.005753 0.006318 0.007511
4.40228 8.64097 3.02723 -0.027566 -0.006853 -0.005509
6.04554 8.19219 2.47415 0.004554 -0.009782 0.020369
5.38269 7.84403 7.54137 -0.016326 0.011531 0.006296
7.02911 7.41869 6.99686 0.012964 -0.000810 -0.024521
6.23349 6.45341 8.27978 -0.004909 -0.023023 0.015271
7.77010 5.66230 3.53918 -0.003159 -0.012358 0.011706
7.23713 3.96461 3.28712 -0.007445 0.020109 0.007636
7.39658 4.60955 4.95413 0.002223 0.009150 -0.033130
2.83300 7.69975 5.96041 0.003410 0.012964 -0.004558
2.15005 6.05253 6.12897 0.021331 -0.003043 -0.005860
1.63318 7.10746 4.77820 -0.001423 -0.006637 -0.017711
4.78359 3.74594 3.56647 -0.002840 -0.003220 0.009209
-----------------------------------------------------------------------------------
total drift: -0.004563 0.010947 -0.001750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0671531373 eV
energy without entropy= -116.0107746919 energy(sigma->0) = -116.04836032
d Force = 0.3664504E-03[ 0.282E-03, 0.451E-03] d Energy = 0.4009110E-03-0.345E-04
d Force = 0.3888323E+00[ 0.392E+00, 0.386E+00] d Ewald = 0.3888328E+00-0.466E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000401 1 .order -0.000366 -0.000451 -0.000282
(g-gl).g = 0.151E-02 g.g = 0.156E-02 gl.gl = 0.116E-02
g(Force) = 0.156E-02 g(Stress)= 0.000E+00 ortho =-0.111E-03
gamma = 1.30326
trial = 0.31887
opt step = 0.85332 (harmonic = 0.85332) maximal distance =0.01535552
next E = -116.067355 (d E = -0.00060)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1934387E-03 (-0.2976534E-01)
number of electron 57.0000042 magnetization
augmentation part 3.0693827 magnetization
free energy = -0.116066967046E+03 energy without entropy= -0.116010588307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3988304E-03 (-0.5050376E-03)
number of electron 57.0000042 magnetization
augmentation part 3.0697260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
free energy = -0.116067365876E+03 energy without entropy= -0.116010987092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2263799E-04 (-0.1340982E-04)
number of electron 57.0000042 magnetization
augmentation part 3.0696784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
0.9728 2.3597
free energy = -0.116067343238E+03 energy without entropy= -0.116010964565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 199( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2481581E-05 (-0.6955966E-05)
number of electron 57.0000042 magnetization
augmentation part 3.0696784 magnetization
free energy = -0.116067345720E+03 energy without entropy= -0.116010967084E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5924 2 -79.7837 3 -79.7702 4 -80.2582 5 -79.7145
6 -58.8593 7 -58.9016 8 -58.9690 9 -58.9314 10 -41.0976
11 -41.1178 12 -41.1468 13 -41.1461 14 -41.1203 15 -41.1530
16 -41.3004 17 -41.1943 18 -41.1923 19 -41.2469 20 -41.1172
21 -41.1811 22 -39.1553
E-fermi : -2.9151 XC(G=0): -2.5393 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2287 2.00000
2 -24.4558 2.00000
3 -24.2596 2.00000
4 -24.2027 2.00000
5 -16.6890 2.00000
6 -16.1150 2.00000
7 -16.0105 2.00000
8 -15.8949 2.00000
9 -12.5899 2.00000
10 -11.3997 2.00000
11 -11.2182 2.00000
12 -11.1965 2.00000
13 -10.3529 2.00000
14 -10.2418 2.00000
15 -10.1109 2.00000
16 -10.0694 2.00000
17 -10.0171 2.00000
18 -9.7953 2.00000
19 -9.6886 2.00000
20 -9.6109 2.00000
21 -7.6086 2.00000
22 -7.1322 2.00000
23 -6.8518 2.00000
24 -6.6100 2.00000
25 -6.4582 2.00000
26 -6.2389 2.00000
27 -6.0430 2.00000
28 -5.7148 2.00000
29 -2.9113 0.96794
30 -0.2347 -0.00000
31 0.7011 -0.00000
32 0.8570 -0.00000
33 1.0106 -0.00000
34 1.0586 -0.00000
35 1.1834 -0.00000
36 1.2694 -0.00000
37 1.8641 -0.00000
38 1.8830 -0.00000
39 2.0629 -0.00000
40 2.1376 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4562 2.00000
3 -24.2600 2.00000
4 -24.2032 2.00000
5 -16.6886 2.00000
6 -16.1149 2.00000
7 -16.0108 2.00000
8 -15.8966 2.00000
9 -12.5893 2.00000
10 -11.3995 2.00000
11 -11.2188 2.00000
12 -11.1962 2.00000
13 -10.3552 2.00000
14 -10.2426 2.00000
15 -10.1120 2.00000
16 -10.0691 2.00000
17 -10.0161 2.00000
18 -9.7955 2.00000
19 -9.6924 2.00000
20 -9.6112 2.00000
21 -7.6110 2.00000
22 -7.1300 2.00000
23 -6.8516 2.00000
24 -6.6107 2.00000
25 -6.4604 2.00000
26 -6.2395 2.00000
27 -6.0436 2.00000
28 -5.7179 2.00000
29 -2.9131 0.98295
30 0.0032 -0.00000
31 0.2357 -0.00000
32 0.7859 -0.00000
33 1.0751 -0.00000
34 1.3409 -0.00000
35 1.3633 -0.00000
36 1.4206 -0.00000
37 1.6112 -0.00000
38 1.6379 -0.00000
39 1.8123 -0.00000
40 2.1628 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4562 2.00000
3 -24.2600 2.00000
4 -24.2033 2.00000
5 -16.6891 2.00000
6 -16.1154 2.00000
7 -16.0108 2.00000
8 -15.8951 2.00000
9 -12.5903 2.00000
10 -11.4005 2.00000
11 -11.2187 2.00000
12 -11.1968 2.00000
13 -10.3521 2.00000
14 -10.2416 2.00000
15 -10.1138 2.00000
16 -10.0700 2.00000
17 -10.0175 2.00000
18 -9.7963 2.00000
19 -9.6892 2.00000
20 -9.6113 2.00000
21 -7.6091 2.00000
22 -7.1334 2.00000
23 -6.8532 2.00000
24 -6.6110 2.00000
25 -6.4569 2.00000
26 -6.2376 2.00000
27 -6.0440 2.00000
28 -5.7158 2.00000
29 -2.9180 1.02453
30 -0.0854 -0.00000
31 0.3465 -0.00000
32 0.8608 -0.00000
33 0.9313 -0.00000
34 1.1993 -0.00000
35 1.2060 -0.00000
36 1.4695 -0.00000
37 1.5910 -0.00000
38 1.6966 -0.00000
39 1.9869 -0.00000
40 2.2839 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4562 2.00000
3 -24.2600 2.00000
4 -24.2033 2.00000
5 -16.6891 2.00000
6 -16.1148 2.00000
7 -16.0115 2.00000
8 -15.8951 2.00000
9 -12.5896 2.00000
10 -11.4002 2.00000
11 -11.2202 2.00000
12 -11.1972 2.00000
13 -10.3533 2.00000
14 -10.2436 2.00000
15 -10.1083 2.00000
16 -10.0706 2.00000
17 -10.0176 2.00000
18 -9.7959 2.00000
19 -9.6889 2.00000
20 -9.6118 2.00000
21 -7.6093 2.00000
22 -7.1327 2.00000
23 -6.8531 2.00000
24 -6.6113 2.00000
25 -6.4594 2.00000
26 -6.2386 2.00000
27 -6.0442 2.00000
28 -5.7155 2.00000
29 -2.9114 0.96863
30 -0.0161 -0.00000
31 0.1394 -0.00000
32 0.8632 -0.00000
33 1.1821 -0.00000
34 1.2153 -0.00000
35 1.3391 -0.00000
36 1.4326 -0.00000
37 1.4893 -0.00000
38 1.7209 -0.00000
39 1.8112 -0.00000
40 2.1992 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4562 2.00000
3 -24.2600 2.00000
4 -24.2032 2.00000
5 -16.6885 2.00000
6 -16.1151 2.00000
7 -16.0108 2.00000
8 -15.8965 2.00000
9 -12.5894 2.00000
10 -11.3997 2.00000
11 -11.2187 2.00000
12 -11.1960 2.00000
13 -10.3539 2.00000
14 -10.2416 2.00000
15 -10.1142 2.00000
16 -10.0691 2.00000
17 -10.0159 2.00000
18 -9.7958 2.00000
19 -9.6926 2.00000
20 -9.6110 2.00000
21 -7.6106 2.00000
22 -7.1307 2.00000
23 -6.8519 2.00000
24 -6.6107 2.00000
25 -6.4586 2.00000
26 -6.2370 2.00000
27 -6.0439 2.00000
28 -5.7178 2.00000
29 -2.9190 1.03329
30 0.1786 -0.00000
31 0.2938 -0.00000
32 0.5781 -0.00000
33 0.7929 -0.00000
34 1.1050 -0.00000
35 1.3087 -0.00000
36 1.4445 -0.00000
37 1.5948 -0.00000
38 1.8513 -0.00000
39 1.9524 -0.00000
40 2.1145 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4561 2.00000
3 -24.2600 2.00000
4 -24.2033 2.00000
5 -16.6889 2.00000
6 -16.1150 2.00000
7 -16.0114 2.00000
8 -15.8951 2.00000
9 -12.5896 2.00000
10 -11.4005 2.00000
11 -11.2201 2.00000
12 -11.1969 2.00000
13 -10.3520 2.00000
14 -10.2428 2.00000
15 -10.1108 2.00000
16 -10.0706 2.00000
17 -10.0175 2.00000
18 -9.7966 2.00000
19 -9.6889 2.00000
20 -9.6114 2.00000
21 -7.6090 2.00000
22 -7.1332 2.00000
23 -6.8534 2.00000
24 -6.6114 2.00000
25 -6.4572 2.00000
26 -6.2359 2.00000
27 -6.0442 2.00000
28 -5.7153 2.00000
29 -2.9174 1.01936
30 0.1257 -0.00000
31 0.2468 -0.00000
32 0.5989 -0.00000
33 0.7373 -0.00000
34 1.0719 -0.00000
35 1.4220 -0.00000
36 1.5248 -0.00000
37 1.7404 -0.00000
38 1.7845 -0.00000
39 1.9347 -0.00000
40 2.1284 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4562 2.00000
3 -24.2599 2.00000
4 -24.2033 2.00000
5 -16.6884 2.00000
6 -16.1145 2.00000
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36 1.6244 -0.00000
37 1.7656 -0.00000
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40 2.1797 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2288 2.00000
2 -24.4559 2.00000
3 -24.2595 2.00000
4 -24.2029 2.00000
5 -16.6881 2.00000
6 -16.1145 2.00000
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9 -12.5884 2.00000
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14 -10.2425 2.00000
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21 -7.6103 2.00000
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23 -6.8515 2.00000
24 -6.6107 2.00000
25 -6.4579 2.00000
26 -6.2350 2.00000
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28 -5.7164 2.00000
29 -2.9180 1.02474
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39 2.2606 -0.00000
40 2.3088 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.914 -6.866 -0.007 0.093 -0.091 -0.003 -0.040 0.034
-6.866 3.835 0.042 -0.041 0.053 -0.007 0.020 -0.019
-0.007 0.042 5.828 0.071 0.235 -1.912 -0.038 -0.104
0.093 -0.041 0.071 5.891 0.329 -0.038 -1.935 -0.140
-0.091 0.053 0.235 0.329 5.953 -0.104 -0.140 -1.936
-0.003 -0.007 -1.912 -0.038 -0.104 0.651 0.016 0.041
-0.040 0.020 -0.038 -1.935 -0.140 0.016 0.660 0.055
0.034 -0.019 -0.104 -0.140 -1.936 0.041 0.055 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.68025 355.38662 620.12753 -181.45549 77.15590 -45.03772
Hartree 1506.24592 1169.48136 1347.18552 -130.18801 46.42306 -44.78090
E(xc) -233.52795 -233.64879 -233.58063 -0.01514 0.16815 0.05219
Local -2943.80828 -2154.75765 -2586.94801 306.83331 -117.85116 91.78383
n-local -115.63801 -119.71454 -117.57161 -1.30583 0.73795 0.08623
augment 21.78517 22.78505 22.06341 0.35599 -0.43692 -0.12421
Kinetic 929.43587 944.27954 932.77189 5.67194 -6.21080 -1.95351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5794914 -3.9408822 -3.7043670 -0.1032358 -0.0138124 0.0259253
in kB -5.7349800 -6.3139921 -5.9350529 -0.1654021 -0.0221300 0.0415369
external PRESSURE = -5.9946750 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.190E+02 0.433E+01 -.127E+02 -.170E+02 -.319E+01 0.311E+00 -.201E+01 -.110E+01 0.149E-02 0.375E-03 -.124E-02
-.117E+03 -.200E+03 -.438E+02 0.135E+03 0.212E+03 0.701E+02 -.178E+02 -.116E+02 -.263E+02 0.554E-02 0.446E-02 -.511E-02
-.516E+01 0.168E+03 -.191E+03 -.109E+01 -.200E+03 0.198E+03 0.630E+01 0.320E+02 -.736E+01 -.155E-01 -.123E-01 -.226E-02
0.324E+02 0.163E+03 0.182E+03 -.544E+02 -.174E+03 -.204E+03 0.220E+02 0.102E+02 0.222E+02 -.161E-02 0.730E-03 -.523E-02
0.192E+03 0.989E+02 0.136E+03 -.199E+03 -.118E+03 -.166E+03 0.695E+01 0.187E+02 0.295E+02 0.341E-02 0.309E-02 -.158E-01
-.144E+01 -.155E+03 0.161E+03 0.453E+00 0.159E+03 -.166E+03 0.932E+00 -.387E+01 0.573E+01 0.521E-02 -.440E-02 0.423E-02
-.823E+02 -.849E+02 -.185E+03 0.851E+02 0.893E+02 0.190E+03 -.283E+01 -.435E+01 -.477E+01 0.954E-03 -.573E-02 0.104E-02
-.188E+03 0.108E+03 0.428E+02 0.195E+03 -.110E+03 -.425E+02 -.697E+01 0.259E+01 -.294E+00 0.238E-02 0.402E-02 -.590E-02
0.190E+03 -.500E+02 -.852E+02 -.195E+03 0.522E+02 0.891E+02 0.522E+01 -.211E+01 -.394E+01 -.667E-02 -.129E-02 -.713E-03
-.200E+02 -.751E+02 0.913E+01 0.217E+02 0.806E+02 -.832E+01 -.170E+01 -.540E+01 -.814E+00 0.575E-03 -.137E-02 0.697E-04
0.606E+02 -.291E+02 0.415E+02 -.660E+02 0.291E+02 -.429E+02 0.543E+01 -.896E-01 0.144E+01 0.831E-03 -.446E-03 0.414E-03
-.355E+02 -.121E+01 0.693E+02 0.384E+02 -.992E+00 -.736E+02 -.292E+01 0.218E+01 0.424E+01 0.357E-03 -.416E-03 0.896E-03
0.283E+02 -.603E+02 -.422E+02 -.318E+02 0.645E+02 0.432E+02 0.346E+01 -.429E+01 -.104E+01 -.135E-02 0.983E-03 0.472E-03
-.699E+02 -.347E+02 -.122E+02 0.748E+02 0.368E+02 0.104E+02 -.490E+01 -.215E+01 0.177E+01 0.235E-02 -.351E-04 -.373E-03
-.192E+02 0.239E+02 -.712E+02 0.201E+02 -.268E+02 0.761E+02 -.862E+00 0.286E+01 -.485E+01 0.520E-03 -.158E-02 0.164E-02
-.645E+02 -.273E+02 0.324E+02 0.678E+02 0.313E+02 -.343E+02 -.334E+01 -.408E+01 0.193E+01 0.500E-03 0.957E-04 -.852E-03
-.290E+02 0.633E+02 0.428E+02 0.296E+02 -.680E+02 -.461E+02 -.608E+00 0.466E+01 0.329E+01 0.374E-03 0.308E-03 -.120E-02
-.458E+02 0.375E+02 -.504E+02 0.472E+02 -.388E+02 0.556E+02 -.144E+01 0.132E+01 -.530E+01 0.852E-03 0.707E-03 0.407E-03
0.173E+02 -.610E+02 -.441E+02 -.156E+02 0.654E+02 0.469E+02 -.165E+01 -.450E+01 -.279E+01 -.569E-03 0.394E-03 0.733E-03
0.445E+02 0.403E+02 -.523E+02 -.462E+02 -.443E+02 0.560E+02 0.172E+01 0.390E+01 -.373E+01 -.160E-02 -.487E-03 0.198E-03
0.671E+02 -.226E+02 0.274E+02 -.715E+02 0.241E+02 -.307E+02 0.442E+01 -.150E+01 0.322E+01 -.115E-02 -.111E-03 -.219E-03
0.227E+02 0.475E+02 0.177E+02 -.228E+02 -.475E+02 -.177E+02 0.645E-01 -.146E-01 0.259E-01 -.132E-03 0.590E-03 -.138E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.324E+02 -.111E+02 0.924E-13 0.121E-12 0.853E-13 0.118E+02 0.324E+02 0.111E+02 -.323E-02 -.125E-01 -.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09747 6.40659 4.84461 0.026447 0.031935 0.043012
5.68438 7.90770 4.52065 0.039802 -0.030671 -0.003670
5.51561 6.09097 6.39347 0.030171 0.041257 0.034616
5.74153 5.25670 3.83227 0.003945 -0.030567 -0.008155
3.49814 6.27088 4.55412 -0.084622 -0.000870 0.021289
5.46973 8.63001 3.30505 -0.054571 0.041422 -0.002577
6.06980 7.00502 7.34513 -0.017140 -0.001782 -0.023390
7.12079 4.85926 3.91551 0.039543 0.004741 0.012945
2.48459 6.81178 5.40456 0.048977 0.077273 -0.009639
5.80004 9.66509 3.46517 0.012632 0.018163 0.003943
4.40333 8.63907 3.02822 -0.010109 -0.009042 -0.013681
6.04826 8.19286 2.47522 0.013943 -0.022261 0.003615
5.38229 7.84314 7.54344 0.007812 -0.013107 0.000717
7.02913 7.41700 6.99440 -0.014298 -0.008583 -0.016675
6.23562 6.45103 8.27895 -0.007966 -0.019693 0.011280
7.76876 5.66715 3.53962 -0.007181 -0.021238 0.015844
7.23825 3.96943 3.28231 -0.001317 0.009954 0.005377
7.39947 4.60850 4.95231 -0.010353 0.014719 -0.059867
2.83114 7.70431 5.95597 -0.020243 -0.032754 -0.025202
2.15261 6.05465 6.13017 0.012818 -0.039267 0.027519
1.62940 7.10325 4.77862 -0.006065 -0.005436 -0.026157
4.78336 3.74324 3.57609 -0.002223 -0.004191 0.008858
-----------------------------------------------------------------------------------
total drift: -0.000506 0.017481 0.002706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0673457199 eV
energy without entropy= -116.0109670842 energy(sigma->0) = -116.04855284
d Force = 0.1247420E-03[-0.224E-03, 0.473E-03] d Energy = 0.1925826E-03-0.678E-04
d Force = 0.6653999E+00[ 0.674E+00, 0.657E+00] d Ewald = 0.6654027E+00-0.275E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 1) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2825178E-04 (-0.3049263E-02)
number of electron 57.0000038 magnetization
augmentation part 3.0698782 magnetization
free energy = -0.116067314987E+03 energy without entropy= -0.116010936420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4207618E-04 (-0.5137053E-04)
number of electron 57.0000038 magnetization
augmentation part 3.0698602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
1.1587
free energy = -0.116067357063E+03 energy without entropy= -0.116010978490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 200( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2543211E-05 (-0.1312849E-05)
number of electron 57.0000038 magnetization
augmentation part 3.0698602 magnetization
free energy = -0.116067354519E+03 energy without entropy= -0.116010975910E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5928 2 -79.7870 3 -79.7725 4 -80.2585 5 -79.7152
6 -58.8620 7 -58.8982 8 -58.9675 9 -58.9287 10 -41.0977
11 -41.1205 12 -41.1443 13 -41.1485 14 -41.1220 15 -41.1529
16 -41.3005 17 -41.1935 18 -41.1947 19 -41.2502 20 -41.1106
21 -41.1780 22 -39.1555
E-fermi : -2.9150 XC(G=0): -2.5412 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2302 2.00000
2 -24.4568 2.00000
3 -24.2632 2.00000
4 -24.2048 2.00000
5 -16.6893 2.00000
6 -16.1158 2.00000
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10 -11.4014 2.00000
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12 -11.1982 2.00000
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15 -10.1118 2.00000
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17 -10.0179 2.00000
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19 -9.6889 2.00000
20 -9.6119 2.00000
21 -7.6087 2.00000
22 -7.1323 2.00000
23 -6.8523 2.00000
24 -6.6097 2.00000
25 -6.4584 2.00000
26 -6.2389 2.00000
27 -6.0438 2.00000
28 -5.7141 2.00000
29 -2.9113 0.96793
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32 0.8576 -0.00000
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35 1.1841 -0.00000
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37 1.8646 -0.00000
38 1.8825 -0.00000
39 2.0623 -0.00000
40 2.1380 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2306 2.00000
2 -24.4572 2.00000
3 -24.2637 2.00000
4 -24.2053 2.00000
5 -16.6889 2.00000
6 -16.1157 2.00000
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10 -11.4011 2.00000
11 -11.2207 2.00000
12 -11.1978 2.00000
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23 -6.8520 2.00000
24 -6.6104 2.00000
25 -6.4606 2.00000
26 -6.2395 2.00000
27 -6.0443 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2306 2.00000
2 -24.4572 2.00000
3 -24.2636 2.00000
4 -24.2053 2.00000
5 -16.6894 2.00000
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8 -15.8938 2.00000
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12 -11.1985 2.00000
13 -10.3525 2.00000
14 -10.2418 2.00000
15 -10.1146 2.00000
16 -10.0701 2.00000
17 -10.0182 2.00000
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25 -6.4571 2.00000
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27 -6.0447 2.00000
28 -5.7151 2.00000
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33 0.9315 -0.00000
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37 1.5897 -0.00000
38 1.6961 -0.00000
39 1.9859 -0.00000
40 2.2841 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2306 2.00000
2 -24.4572 2.00000
3 -24.2637 2.00000
4 -24.2054 2.00000
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14 -10.2438 2.00000
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19 -9.6892 2.00000
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23 -6.8535 2.00000
24 -6.6110 2.00000
25 -6.4596 2.00000
26 -6.2386 2.00000
27 -6.0450 2.00000
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29 -2.9113 0.96862
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37 1.4888 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2306 2.00000
2 -24.4572 2.00000
3 -24.2637 2.00000
4 -24.2053 2.00000
5 -16.6887 2.00000
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25 -6.4588 2.00000
26 -6.2370 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.2636 2.00000
4 -24.2053 2.00000
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26 -6.2359 2.00000
27 -6.0449 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2636 2.00000
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33 0.6788 -0.00000
34 1.0928 -0.00000
35 1.4045 -0.00000
36 1.6237 -0.00000
37 1.7659 -0.00000
38 1.8266 -0.00000
39 1.9824 -0.00000
40 2.1792 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2303 2.00000
2 -24.4569 2.00000
3 -24.2632 2.00000
4 -24.2050 2.00000
5 -16.6884 2.00000
6 -16.1153 2.00000
7 -16.0123 2.00000
8 -15.8950 2.00000
9 -12.5901 2.00000
10 -11.4007 2.00000
11 -11.2217 2.00000
12 -11.1977 2.00000
13 -10.3539 2.00000
14 -10.2428 2.00000
15 -10.1116 2.00000
16 -10.0694 2.00000
17 -10.0163 2.00000
18 -9.7949 2.00000
19 -9.6922 2.00000
20 -9.6119 2.00000
21 -7.6104 2.00000
22 -7.1297 2.00000
23 -6.8520 2.00000
24 -6.6103 2.00000
25 -6.4581 2.00000
26 -6.2350 2.00000
27 -6.0440 2.00000
28 -5.7157 2.00000
29 -2.9180 1.02476
30 0.4009 -0.00000
31 0.4061 -0.00000
32 0.5008 -0.00000
33 0.6954 -0.00000
34 0.8949 -0.00000
35 0.9608 -0.00000
36 1.2115 -0.00000
37 1.3516 -0.00000
38 2.0743 -0.00000
39 2.2610 -0.00000
40 2.3103 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.917 -6.868 -0.005 0.093 -0.088 -0.004 -0.040 0.032
-6.868 3.836 0.041 -0.042 0.051 -0.006 0.020 -0.018
-0.005 0.041 5.831 0.071 0.236 -1.913 -0.038 -0.104
0.093 -0.042 0.071 5.892 0.328 -0.038 -1.935 -0.140
-0.088 0.051 0.236 0.328 5.952 -0.104 -0.140 -1.935
-0.004 -0.006 -1.913 -0.038 -0.104 0.652 0.016 0.041
-0.040 0.020 -0.038 -1.935 -0.140 0.016 0.660 0.055
0.032 -0.018 -0.104 -0.140 -1.935 0.041 0.055 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.24011 355.84577 620.32395 -181.75567 77.57217 -44.84768
Hartree 1505.95640 1169.77045 1347.37022 -130.35895 46.64242 -44.64174
E(xc) -233.53235 -233.65279 -233.58462 -0.01602 0.16918 0.05254
Local -2943.08102 -2155.47752 -2587.32761 307.28059 -118.44999 91.46502
n-local -115.66439 -119.72289 -117.58730 -1.30575 0.73468 0.08961
augment 21.78943 22.78674 22.06665 0.35793 -0.43834 -0.12510
Kinetic 929.50195 944.28857 932.80105 5.69720 -6.22377 -1.97080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5423403 -3.9141370 -3.6901235 -0.1006801 0.0063481 0.0218486
in kB -5.6754574 -6.2711416 -5.9122322 -0.1613074 0.0101708 0.0350054
external PRESSURE = -5.9529437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.190E+02 0.436E+01 -.128E+02 -.170E+02 -.322E+01 0.300E+00 -.202E+01 -.110E+01 -.410E-03 0.673E-04 -.168E-03
-.117E+03 -.200E+03 -.437E+02 0.135E+03 0.212E+03 0.699E+02 -.178E+02 -.116E+02 -.263E+02 0.385E-02 -.484E-03 0.254E-02
-.537E+01 0.168E+03 -.191E+03 -.845E+00 -.200E+03 0.198E+03 0.625E+01 0.320E+02 -.734E+01 -.218E-01 -.106E-01 0.977E-03
0.324E+02 0.163E+03 0.182E+03 -.543E+02 -.173E+03 -.204E+03 0.220E+02 0.102E+02 0.222E+02 -.283E-03 -.206E-02 0.950E-03
0.191E+03 0.991E+02 0.136E+03 -.198E+03 -.118E+03 -.166E+03 0.693E+01 0.188E+02 0.295E+02 0.210E-02 0.107E-01 -.188E-01
-.139E+01 -.155E+03 0.161E+03 0.402E+00 0.159E+03 -.166E+03 0.941E+00 -.388E+01 0.573E+01 0.389E-02 -.266E-02 0.153E-02
-.823E+02 -.850E+02 -.185E+03 0.851E+02 0.893E+02 0.190E+03 -.282E+01 -.436E+01 -.478E+01 0.111E-03 -.563E-02 -.739E-03
-.188E+03 0.108E+03 0.428E+02 0.195E+03 -.110E+03 -.425E+02 -.697E+01 0.259E+01 -.302E+00 0.190E-02 0.578E-02 -.641E-02
0.190E+03 -.500E+02 -.852E+02 -.195E+03 0.522E+02 0.892E+02 0.521E+01 -.213E+01 -.393E+01 -.387E-02 -.853E-03 -.262E-02
-.201E+02 -.751E+02 0.915E+01 0.218E+02 0.805E+02 -.833E+01 -.170E+01 -.540E+01 -.812E+00 0.551E-03 -.391E-03 0.344E-03
0.606E+02 -.291E+02 0.415E+02 -.660E+02 0.291E+02 -.429E+02 0.544E+01 -.905E-01 0.145E+01 -.128E-03 -.955E-03 0.204E-03
-.354E+02 -.118E+01 0.693E+02 0.384E+02 -.101E+01 -.736E+02 -.292E+01 0.218E+01 0.424E+01 0.989E-03 -.280E-03 0.394E-03
0.284E+02 -.603E+02 -.422E+02 -.318E+02 0.646E+02 0.432E+02 0.346E+01 -.429E+01 -.104E+01 -.758E-03 -.870E-04 0.404E-03
-.700E+02 -.347E+02 -.122E+02 0.749E+02 0.368E+02 0.104E+02 -.490E+01 -.215E+01 0.177E+01 0.683E-03 -.772E-03 -.897E-03
-.192E+02 0.239E+02 -.713E+02 0.200E+02 -.268E+02 0.761E+02 -.858E+00 0.286E+01 -.485E+01 0.422E-03 -.127E-02 0.779E-04
-.645E+02 -.272E+02 0.324E+02 0.678E+02 0.313E+02 -.343E+02 -.335E+01 -.408E+01 0.193E+01 -.396E-03 0.944E-03 -.408E-03
-.290E+02 0.634E+02 0.427E+02 0.296E+02 -.680E+02 -.460E+02 -.607E+00 0.466E+01 0.328E+01 0.509E-03 0.145E-02 -.171E-02
-.457E+02 0.375E+02 -.504E+02 0.472E+02 -.388E+02 0.557E+02 -.144E+01 0.132E+01 -.531E+01 0.110E-02 0.406E-03 -.566E-04
0.173E+02 -.609E+02 -.442E+02 -.156E+02 0.654E+02 0.470E+02 -.165E+01 -.450E+01 -.280E+01 -.521E-03 0.102E-02 -.857E-03
0.445E+02 0.403E+02 -.522E+02 -.462E+02 -.442E+02 0.559E+02 0.172E+01 0.389E+01 -.372E+01 0.790E-04 0.536E-03 -.307E-03
0.671E+02 -.227E+02 0.274E+02 -.715E+02 0.242E+02 -.307E+02 0.442E+01 -.151E+01 0.322E+01 -.655E-03 -.880E-03 -.148E-04
0.227E+02 0.475E+02 0.178E+02 -.228E+02 -.475E+02 -.178E+02 0.645E-01 -.146E-01 0.254E-01 -.780E-04 0.518E-04 0.162E-03
-----------------------------------------------------------------------------------------------
-.117E+02 -.324E+02 -.111E+02 0.110E-12 -.284E-13 -.178E-13 0.117E+02 0.324E+02 0.111E+02 -.128E-01 -.601E-02 -.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09782 6.40672 4.84470 0.020031 0.028033 0.041604
5.68413 7.90774 4.52045 0.041157 -0.019697 -0.005893
5.51673 6.09143 6.39336 0.014873 0.028481 0.031399
5.74157 5.25685 3.83214 0.005298 -0.031992 -0.007232
3.49823 6.27035 4.55496 -0.064927 0.001742 0.003319
5.46916 8.63040 3.30492 -0.039069 0.033925 -0.005911
6.06983 7.00549 7.34512 -0.014139 -0.005933 -0.017776
7.12060 4.85864 3.91597 0.037657 0.001799 0.007990
2.48530 6.81174 5.40468 0.022069 0.055530 0.001962
5.80029 9.66537 3.46469 0.010793 0.014367 0.005373
4.40299 8.63968 3.02790 -0.014995 -0.008428 -0.010631
6.04739 8.19264 2.47487 0.011681 -0.018262 0.009014
5.38241 7.84343 7.54278 0.000796 -0.005801 0.002500
7.02913 7.41754 6.99519 -0.005550 -0.006217 -0.019316
6.23493 6.45180 8.27922 -0.006636 -0.020794 0.012256
7.76919 5.66559 3.53948 -0.005443 -0.017711 0.014279
7.23789 3.96789 3.28385 -0.003014 0.013508 0.005972
7.39854 4.60884 4.95289 -0.006300 0.013276 -0.052462
2.83174 7.70285 5.95739 -0.012750 -0.018333 -0.019268
2.15179 6.05397 6.12979 0.015659 -0.027876 0.017158
1.63061 7.10460 4.77849 -0.004984 -0.005783 -0.023515
4.78343 3.74410 3.57300 -0.002209 -0.003831 0.009178
-----------------------------------------------------------------------------------
total drift: -0.007378 0.012075 0.001634
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0673545195 eV
energy without entropy= -116.0109759097 energy(sigma->0) = -116.04856165
d Force = 0.2329395E-04[-0.252E-04, 0.718E-04] d Energy = 0.8799605E-05 0.145E-04
d Force =-0.2154267E+00[-0.215E+00,-0.216E+00] d Ewald =-0.2154268E+00 0.925E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2760916E-03 (-0.1303913E-01)
number of electron 57.0000049 magnetization
augmentation part 3.0691952 magnetization
free energy = -0.116067633154E+03 energy without entropy= -0.116011254367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2125368E-03 (-0.2517870E-03)
number of electron 57.0000049 magnetization
augmentation part 3.0692064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
1.0399
free energy = -0.116067845691E+03 energy without entropy= -0.116011466835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1522522E-04 (-0.6386305E-05)
number of electron 57.0000049 magnetization
augmentation part 3.0692203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
0.9598 2.3281
free energy = -0.116067830466E+03 energy without entropy= -0.116011451598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 201( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4500189E-06 (-0.5074812E-05)
number of electron 57.0000049 magnetization
augmentation part 3.0692203 magnetization
free energy = -0.116067830016E+03 energy without entropy= -0.116011451146E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5972 2 -79.7870 3 -79.7753 4 -80.2553 5 -79.7127
6 -58.8632 7 -58.9021 8 -58.9630 9 -58.9274 10 -41.1008
11 -41.1231 12 -41.1443 13 -41.1440 14 -41.1166 15 -41.1466
16 -41.3068 17 -41.1964 18 -41.2012 19 -41.2553 20 -41.1080
21 -41.1771 22 -39.1526
E-fermi : -2.9119 XC(G=0): -2.5393 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4524 2.00000
3 -24.2597 2.00000
4 -24.2069 2.00000
5 -16.6867 2.00000
6 -16.1147 2.00000
7 -16.0109 2.00000
8 -15.8926 2.00000
9 -12.5892 2.00000
10 -11.3977 2.00000
11 -11.2194 2.00000
12 -11.1956 2.00000
13 -10.3529 2.00000
14 -10.2412 2.00000
15 -10.1127 2.00000
16 -10.0681 2.00000
17 -10.0168 2.00000
18 -9.7956 2.00000
19 -9.6870 2.00000
20 -9.6116 2.00000
21 -7.6097 2.00000
22 -7.1347 2.00000
23 -6.8500 2.00000
24 -6.6100 2.00000
25 -6.4597 2.00000
26 -6.2377 2.00000
27 -6.0442 2.00000
28 -5.7144 2.00000
29 -2.9081 0.96803
30 -0.2339 -0.00000
31 0.7015 -0.00000
32 0.8565 -0.00000
33 1.0089 -0.00000
34 1.0592 -0.00000
35 1.1861 -0.00000
36 1.2679 -0.00000
37 1.8646 -0.00000
38 1.8834 -0.00000
39 2.0654 -0.00000
40 2.1365 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4529 2.00000
3 -24.2601 2.00000
4 -24.2074 2.00000
5 -16.6863 2.00000
6 -16.1146 2.00000
7 -16.0111 2.00000
8 -15.8943 2.00000
9 -12.5886 2.00000
10 -11.3974 2.00000
11 -11.2199 2.00000
12 -11.1952 2.00000
13 -10.3552 2.00000
14 -10.2418 2.00000
15 -10.1138 2.00000
16 -10.0678 2.00000
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19 -9.6909 2.00000
20 -9.6119 2.00000
21 -7.6121 2.00000
22 -7.1325 2.00000
23 -6.8498 2.00000
24 -6.6107 2.00000
25 -6.4619 2.00000
26 -6.2383 2.00000
27 -6.0447 2.00000
28 -5.7176 2.00000
29 -2.9099 0.98306
30 0.0054 -0.00000
31 0.2339 -0.00000
32 0.7848 -0.00000
33 1.0768 -0.00000
34 1.3413 -0.00000
35 1.3642 -0.00000
36 1.4213 -0.00000
37 1.6092 -0.00000
38 1.6413 -0.00000
39 1.8100 -0.00000
40 2.1618 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4529 2.00000
3 -24.2601 2.00000
4 -24.2075 2.00000
5 -16.6868 2.00000
6 -16.1151 2.00000
7 -16.0111 2.00000
8 -15.8929 2.00000
9 -12.5896 2.00000
10 -11.3984 2.00000
11 -11.2198 2.00000
12 -11.1958 2.00000
13 -10.3521 2.00000
14 -10.2409 2.00000
15 -10.1156 2.00000
16 -10.0687 2.00000
17 -10.0171 2.00000
18 -9.7966 2.00000
19 -9.6876 2.00000
20 -9.6121 2.00000
21 -7.6102 2.00000
22 -7.1360 2.00000
23 -6.8514 2.00000
24 -6.6110 2.00000
25 -6.4584 2.00000
26 -6.2364 2.00000
27 -6.0451 2.00000
28 -5.7155 2.00000
29 -2.9148 1.02447
30 -0.0847 -0.00000
31 0.3472 -0.00000
32 0.8602 -0.00000
33 0.9322 -0.00000
34 1.1977 -0.00000
35 1.2052 -0.00000
36 1.4694 -0.00000
37 1.5903 -0.00000
38 1.6980 -0.00000
39 1.9884 -0.00000
40 2.2851 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4528 2.00000
3 -24.2601 2.00000
4 -24.2075 2.00000
5 -16.6868 2.00000
6 -16.1145 2.00000
7 -16.0118 2.00000
8 -15.8929 2.00000
9 -12.5889 2.00000
10 -11.3981 2.00000
11 -11.2214 2.00000
12 -11.1962 2.00000
13 -10.3533 2.00000
14 -10.2429 2.00000
15 -10.1102 2.00000
16 -10.0692 2.00000
17 -10.0172 2.00000
18 -9.7963 2.00000
19 -9.6874 2.00000
20 -9.6125 2.00000
21 -7.6104 2.00000
22 -7.1353 2.00000
23 -6.8513 2.00000
24 -6.6113 2.00000
25 -6.4609 2.00000
26 -6.2375 2.00000
27 -6.0454 2.00000
28 -5.7151 2.00000
29 -2.9082 0.96868
30 -0.0162 -0.00000
31 0.1407 -0.00000
32 0.8624 -0.00000
33 1.1818 -0.00000
34 1.2152 -0.00000
35 1.3394 -0.00000
36 1.4337 -0.00000
37 1.4900 -0.00000
38 1.7193 -0.00000
39 1.8133 -0.00000
40 2.1994 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4529 2.00000
3 -24.2601 2.00000
4 -24.2074 2.00000
5 -16.6861 2.00000
6 -16.1148 2.00000
7 -16.0111 2.00000
8 -15.8942 2.00000
9 -12.5887 2.00000
10 -11.3976 2.00000
11 -11.2199 2.00000
12 -11.1950 2.00000
13 -10.3539 2.00000
14 -10.2408 2.00000
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21 -7.6117 2.00000
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23 -6.8502 2.00000
24 -6.6106 2.00000
25 -6.4600 2.00000
26 -6.2358 2.00000
27 -6.0451 2.00000
28 -5.7175 2.00000
29 -2.9159 1.03323
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33 0.7912 -0.00000
34 1.1041 -0.00000
35 1.3084 -0.00000
36 1.4466 -0.00000
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38 1.8526 -0.00000
39 1.9521 -0.00000
40 2.1132 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4528 2.00000
3 -24.2601 2.00000
4 -24.2074 2.00000
5 -16.6866 2.00000
6 -16.1147 2.00000
7 -16.0118 2.00000
8 -15.8929 2.00000
9 -12.5889 2.00000
10 -11.3984 2.00000
11 -11.2212 2.00000
12 -11.1960 2.00000
13 -10.3519 2.00000
14 -10.2421 2.00000
15 -10.1127 2.00000
16 -10.0692 2.00000
17 -10.0171 2.00000
18 -9.7969 2.00000
19 -9.6874 2.00000
20 -9.6121 2.00000
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23 -6.8516 2.00000
24 -6.6114 2.00000
25 -6.4586 2.00000
26 -6.2348 2.00000
27 -6.0453 2.00000
28 -5.7150 2.00000
29 -2.9142 1.01927
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31 0.2471 -0.00000
32 0.5977 -0.00000
33 0.7403 -0.00000
34 1.0708 -0.00000
35 1.4213 -0.00000
36 1.5238 -0.00000
37 1.7429 -0.00000
38 1.7833 -0.00000
39 1.9344 -0.00000
40 2.1293 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4528 2.00000
3 -24.2600 2.00000
4 -24.2074 2.00000
5 -16.6861 2.00000
6 -16.1142 2.00000
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8 -15.8942 2.00000
9 -12.5879 2.00000
10 -11.3970 2.00000
11 -11.2214 2.00000
12 -11.1955 2.00000
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19 -9.6908 2.00000
20 -9.6122 2.00000
21 -7.6121 2.00000
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23 -6.8498 2.00000
24 -6.6114 2.00000
25 -6.4621 2.00000
26 -6.2372 2.00000
27 -6.0450 2.00000
28 -5.7171 2.00000
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35 1.4052 -0.00000
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40 2.1795 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2258 2.00000
2 -24.4525 2.00000
3 -24.2597 2.00000
4 -24.2071 2.00000
5 -16.6858 2.00000
6 -16.1142 2.00000
7 -16.0116 2.00000
8 -15.8940 2.00000
9 -12.5877 2.00000
10 -11.3970 2.00000
11 -11.2210 2.00000
12 -11.1950 2.00000
13 -10.3534 2.00000
14 -10.2418 2.00000
15 -10.1126 2.00000
16 -10.0680 2.00000
17 -10.0152 2.00000
18 -9.7961 2.00000
19 -9.6903 2.00000
20 -9.6117 2.00000
21 -7.6115 2.00000
22 -7.1321 2.00000
23 -6.8497 2.00000
24 -6.6106 2.00000
25 -6.4593 2.00000
26 -6.2338 2.00000
27 -6.0444 2.00000
28 -5.7161 2.00000
29 -2.9148 1.02463
30 0.4015 -0.00000
31 0.4069 -0.00000
32 0.4988 -0.00000
33 0.6980 -0.00000
34 0.8953 -0.00000
35 0.9626 -0.00000
36 1.2120 -0.00000
37 1.3553 -0.00000
38 2.0746 -0.00000
39 2.2614 -0.00000
40 2.3074 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.890 -6.851 0.005 0.102 -0.077 -0.008 -0.044 0.028
-6.851 3.827 0.036 -0.047 0.045 -0.004 0.022 -0.015
0.005 0.036 5.822 0.064 0.239 -1.910 -0.035 -0.105
0.102 -0.047 0.064 5.888 0.329 -0.035 -1.933 -0.140
-0.077 0.045 0.239 0.329 5.932 -0.105 -0.140 -1.928
-0.008 -0.004 -1.910 -0.035 -0.105 0.651 0.015 0.042
-0.044 0.022 -0.035 -1.933 -0.140 0.015 0.660 0.055
0.028 -0.015 -0.105 -0.140 -1.928 0.042 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.75087 354.92658 619.88609 -180.93420 77.10851 -44.76543
Hartree 1506.53379 1168.93801 1346.81871 -130.02564 46.32988 -44.74150
E(xc) -233.52040 -233.64277 -233.57544 -0.01425 0.16913 0.05266
Local -2944.18938 -2153.72108 -2586.32858 306.22216 -117.66798 91.52599
n-local -115.66530 -119.71636 -117.56176 -1.29647 0.71502 0.09181
augment 21.78349 22.78395 22.06158 0.35376 -0.43694 -0.12661
Kinetic 929.40622 944.25947 932.76503 5.62109 -6.20270 -1.99921
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6531843 -3.9246684 -3.6868255 -0.0735465 0.0149218 0.0377119
in kB -5.8530491 -6.2880148 -5.9069482 -0.1178345 0.0239073 0.0604211
external PRESSURE = -6.0160040 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.192E+02 0.438E+01 -.130E+02 -.171E+02 -.325E+01 0.251E+00 -.206E+01 -.113E+01 0.435E-02 0.343E-02 0.434E-02
-.117E+03 -.200E+03 -.436E+02 0.135E+03 0.212E+03 0.699E+02 -.178E+02 -.116E+02 -.262E+02 0.970E-02 0.191E-02 0.689E-03
-.485E+01 0.168E+03 -.191E+03 -.146E+01 -.200E+03 0.198E+03 0.633E+01 0.320E+02 -.737E+01 -.578E-02 -.327E-02 0.693E-02
0.326E+02 0.163E+03 0.182E+03 -.546E+02 -.174E+03 -.204E+03 0.220E+02 0.102E+02 0.222E+02 0.105E-01 -.683E-02 -.419E-02
0.191E+03 0.988E+02 0.136E+03 -.198E+03 -.118E+03 -.166E+03 0.696E+01 0.187E+02 0.296E+02 -.126E-01 0.681E-02 -.643E-02
-.131E+01 -.155E+03 0.161E+03 0.330E+00 0.159E+03 -.166E+03 0.954E+00 -.388E+01 0.573E+01 0.311E-02 -.844E-03 0.276E-02
-.824E+02 -.850E+02 -.185E+03 0.853E+02 0.894E+02 0.190E+03 -.282E+01 -.436E+01 -.477E+01 -.210E-02 -.602E-02 -.357E-02
-.188E+03 0.107E+03 0.428E+02 0.195E+03 -.110E+03 -.425E+02 -.698E+01 0.258E+01 -.301E+00 0.552E-02 0.181E-02 -.231E-02
0.190E+03 -.501E+02 -.853E+02 -.195E+03 0.523E+02 0.892E+02 0.520E+01 -.214E+01 -.394E+01 -.316E-02 0.292E-02 0.139E-03
-.200E+02 -.751E+02 0.911E+01 0.217E+02 0.806E+02 -.829E+01 -.170E+01 -.540E+01 -.818E+00 0.385E-03 -.395E-03 0.199E-03
0.606E+02 -.290E+02 0.415E+02 -.660E+02 0.291E+02 -.429E+02 0.544E+01 -.842E-01 0.145E+01 0.163E-03 0.167E-03 0.126E-03
-.355E+02 -.121E+01 0.693E+02 0.384E+02 -.981E+00 -.735E+02 -.293E+01 0.218E+01 0.423E+01 0.403E-03 -.786E-04 0.298E-03
0.283E+02 -.603E+02 -.422E+02 -.318E+02 0.645E+02 0.433E+02 0.345E+01 -.429E+01 -.104E+01 -.854E-03 0.289E-03 -.221E-03
-.699E+02 -.346E+02 -.122E+02 0.748E+02 0.368E+02 0.104E+02 -.489E+01 -.214E+01 0.177E+01 0.813E-03 -.199E-03 -.634E-03
-.192E+02 0.239E+02 -.712E+02 0.201E+02 -.268E+02 0.760E+02 -.864E+00 0.286E+01 -.484E+01 -.443E-04 -.110E-02 0.363E-03
-.644E+02 -.273E+02 0.324E+02 0.678E+02 0.314E+02 -.343E+02 -.334E+01 -.409E+01 0.193E+01 -.425E-03 -.101E-02 0.228E-03
-.290E+02 0.633E+02 0.429E+02 0.296E+02 -.680E+02 -.462E+02 -.604E+00 0.466E+01 0.330E+01 0.322E-03 0.129E-02 0.309E-03
-.458E+02 0.376E+02 -.504E+02 0.472E+02 -.389E+02 0.557E+02 -.144E+01 0.133E+01 -.531E+01 0.261E-03 0.831E-03 -.971E-03
0.173E+02 -.610E+02 -.441E+02 -.156E+02 0.655E+02 0.469E+02 -.165E+01 -.451E+01 -.279E+01 -.137E-03 0.209E-03 0.179E-03
0.444E+02 0.403E+02 -.523E+02 -.461E+02 -.442E+02 0.560E+02 0.170E+01 0.389E+01 -.372E+01 -.571E-03 0.228E-03 0.956E-04
0.671E+02 -.225E+02 0.274E+02 -.715E+02 0.240E+02 -.307E+02 0.442E+01 -.149E+01 0.322E+01 -.648E-04 0.340E-03 0.109E-04
0.227E+02 0.475E+02 0.177E+02 -.228E+02 -.475E+02 -.177E+02 0.645E-01 -.145E-01 0.258E-01 0.873E-04 -.333E-03 -.739E-03
-----------------------------------------------------------------------------------------------
-.117E+02 -.324E+02 -.112E+02 -.160E-12 0.000E+00 -.121E-12 0.117E+02 0.324E+02 0.112E+02 0.996E-02 0.162E-03 -.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09753 6.40701 4.84530 -0.006353 -0.000691 0.006768
5.68538 7.90729 4.52072 0.030211 -0.015774 -0.008601
5.51490 6.09109 6.39416 0.014049 0.021330 0.013398
5.74159 5.25596 3.83225 -0.005791 -0.003309 0.016721
3.49684 6.27140 4.55343 -0.019375 0.006299 0.021505
5.46951 8.63031 3.30505 -0.027019 0.018011 0.000352
6.06950 7.00450 7.34481 0.003437 0.006564 0.009935
7.12168 4.85986 3.91524 0.004995 0.003823 -0.008043
2.48437 6.81287 5.40448 0.017117 0.025275 -0.015797
5.80002 9.66511 3.46570 0.010124 0.020968 0.003435
4.40335 8.63836 3.02831 -0.014710 -0.008342 -0.013974
6.04927 8.19271 2.47569 0.002369 -0.012309 0.010660
5.38218 7.84278 7.54409 0.011779 -0.015438 0.000399
7.02904 7.41639 6.99333 -0.023443 -0.010581 -0.010847
6.23611 6.44995 8.27894 -0.009454 -0.007100 -0.004056
7.76827 5.66821 3.54001 0.005707 -0.005581 0.008221
7.23852 3.97108 3.28103 0.006492 0.000256 0.000350
7.40019 4.60845 4.95080 -0.001359 0.007039 -0.029115
2.83037 7.70529 5.95433 -0.012002 -0.007583 -0.010654
2.15365 6.05473 6.13084 0.016445 -0.017196 0.016949
1.62821 7.10193 4.77830 -0.002469 -0.002139 -0.016770
4.78325 3.74239 3.57904 -0.000751 -0.003525 0.009164
-----------------------------------------------------------------------------------
total drift: -0.002159 0.014902 0.002671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0678300158 eV
energy without entropy= -116.0114511460 energy(sigma->0) = -116.04903706
d Force = 0.4457862E-03[ 0.281E-03, 0.610E-03] d Energy = 0.4754963E-03-0.297E-04
d Force = 0.8462870E+00[ 0.850E+00, 0.843E+00] d Ewald = 0.8462871E+00-0.142E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000475 1 .order -0.000446 -0.000610 -0.000281
(g-gl).g = 0.130E-02 g.g = 0.144E-02 gl.gl = 0.156E-02
g(Force) = 0.144E-02 g(Stress)= 0.000E+00 ortho = 0.147E-03
gamma = 0.83232
trial = 0.39145
opt step = 0.72669 (harmonic = 0.72669) maximal distance =0.01120584
next E = -116.067921 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4512909E-04 (-0.9576456E-02)
number of electron 57.0000058 magnetization
augmentation part 3.0685686 magnetization
free energy = -0.116067875595E+03 energy without entropy= -0.116011496575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1565519E-03 (-0.1870241E-03)
number of electron 57.0000058 magnetization
augmentation part 3.0685844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
1.0557
free energy = -0.116068032147E+03 energy without entropy= -0.116011653055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1095808E-04 (-0.5005387E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0686139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
0.9493 2.3241
free energy = -0.116068021189E+03 energy without entropy= -0.116011642081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 202( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4749513E-06 (-0.4002362E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0686139 magnetization
free energy = -0.116068021664E+03 energy without entropy= -0.116011642555E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6005 2 -79.7886 3 -79.7797 4 -80.2513 5 -79.7090
6 -58.8650 7 -58.9043 8 -58.9610 9 -58.9263 10 -41.1041
11 -41.1263 12 -41.1445 13 -41.1411 14 -41.1127 15 -41.1417
16 -41.3120 17 -41.1993 18 -41.2076 19 -41.2601 20 -41.1057
21 -41.1760 22 -39.1500
E-fermi : -2.9091 XC(G=0): -2.5380 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4487 2.00000
3 -24.2566 2.00000
4 -24.2092 2.00000
5 -16.6846 2.00000
6 -16.1141 2.00000
7 -16.0106 2.00000
8 -15.8917 2.00000
9 -12.5874 2.00000
10 -11.3947 2.00000
11 -11.2192 2.00000
12 -11.1932 2.00000
13 -10.3527 2.00000
14 -10.2405 2.00000
15 -10.1139 2.00000
16 -10.0670 2.00000
17 -10.0159 2.00000
18 -9.7968 2.00000
19 -9.6852 2.00000
20 -9.6117 2.00000
21 -7.6107 2.00000
22 -7.1369 2.00000
23 -6.8481 2.00000
24 -6.6107 2.00000
25 -6.4610 2.00000
26 -6.2370 2.00000
27 -6.0447 2.00000
28 -5.7147 2.00000
29 -2.9054 0.96811
30 -0.2334 -0.00000
31 0.7010 -0.00000
32 0.8553 -0.00000
33 1.0083 -0.00000
34 1.0590 -0.00000
35 1.1868 -0.00000
36 1.2691 -0.00000
37 1.8642 -0.00000
38 1.8835 -0.00000
39 2.0671 -0.00000
40 2.1352 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4491 2.00000
3 -24.2571 2.00000
4 -24.2097 2.00000
5 -16.6841 2.00000
6 -16.1140 2.00000
7 -16.0109 2.00000
8 -15.8934 2.00000
9 -12.5868 2.00000
10 -11.3944 2.00000
11 -11.2197 2.00000
12 -11.1928 2.00000
13 -10.3550 2.00000
14 -10.2412 2.00000
15 -10.1150 2.00000
16 -10.0667 2.00000
17 -10.0148 2.00000
18 -9.7970 2.00000
19 -9.6891 2.00000
20 -9.6120 2.00000
21 -7.6131 2.00000
22 -7.1346 2.00000
23 -6.8479 2.00000
24 -6.6114 2.00000
25 -6.4631 2.00000
26 -6.2376 2.00000
27 -6.0453 2.00000
28 -5.7179 2.00000
29 -2.9071 0.98318
30 0.0058 -0.00000
31 0.2340 -0.00000
32 0.7830 -0.00000
33 1.0773 -0.00000
34 1.3408 -0.00000
35 1.3642 -0.00000
36 1.4217 -0.00000
37 1.6098 -0.00000
38 1.6431 -0.00000
39 1.8113 -0.00000
40 2.1611 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4491 2.00000
3 -24.2570 2.00000
4 -24.2097 2.00000
5 -16.6847 2.00000
6 -16.1145 2.00000
7 -16.0109 2.00000
8 -15.8919 2.00000
9 -12.5877 2.00000
10 -11.3954 2.00000
11 -11.2197 2.00000
12 -11.1934 2.00000
13 -10.3519 2.00000
14 -10.2402 2.00000
15 -10.1168 2.00000
16 -10.0676 2.00000
17 -10.0162 2.00000
18 -9.7978 2.00000
19 -9.6857 2.00000
20 -9.6122 2.00000
21 -7.6112 2.00000
22 -7.1381 2.00000
23 -6.8495 2.00000
24 -6.6117 2.00000
25 -6.4596 2.00000
26 -6.2357 2.00000
27 -6.0457 2.00000
28 -5.7157 2.00000
29 -2.9120 1.02440
30 -0.0847 -0.00000
31 0.3484 -0.00000
32 0.8583 -0.00000
33 0.9324 -0.00000
34 1.1969 -0.00000
35 1.2042 -0.00000
36 1.4695 -0.00000
37 1.5909 -0.00000
38 1.6989 -0.00000
39 1.9897 -0.00000
40 2.2850 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4491 2.00000
3 -24.2571 2.00000
4 -24.2098 2.00000
5 -16.6846 2.00000
6 -16.1139 2.00000
7 -16.0116 2.00000
8 -15.8919 2.00000
9 -12.5871 2.00000
10 -11.3951 2.00000
11 -11.2213 2.00000
12 -11.1937 2.00000
13 -10.3530 2.00000
14 -10.2422 2.00000
15 -10.1114 2.00000
16 -10.0681 2.00000
17 -10.0163 2.00000
18 -9.7974 2.00000
19 -9.6855 2.00000
20 -9.6126 2.00000
21 -7.6114 2.00000
22 -7.1374 2.00000
23 -6.8493 2.00000
24 -6.6120 2.00000
25 -6.4621 2.00000
26 -6.2368 2.00000
27 -6.0459 2.00000
28 -5.7154 2.00000
29 -2.9054 0.96874
30 -0.0164 -0.00000
31 0.1415 -0.00000
32 0.8608 -0.00000
33 1.1816 -0.00000
34 1.2149 -0.00000
35 1.3403 -0.00000
36 1.4348 -0.00000
37 1.4903 -0.00000
38 1.7200 -0.00000
39 1.8130 -0.00000
40 2.1989 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2222 2.00000
2 -24.4491 2.00000
3 -24.2571 2.00000
4 -24.2097 2.00000
5 -16.6840 2.00000
6 -16.1142 2.00000
7 -16.0109 2.00000
8 -15.8933 2.00000
9 -12.5869 2.00000
10 -11.3946 2.00000
11 -11.2197 2.00000
12 -11.1926 2.00000
13 -10.3537 2.00000
14 -10.2401 2.00000
15 -10.1172 2.00000
16 -10.0667 2.00000
17 -10.0146 2.00000
18 -9.7974 2.00000
19 -9.6891 2.00000
20 -9.6119 2.00000
21 -7.6127 2.00000
22 -7.1354 2.00000
23 -6.8482 2.00000
24 -6.6113 2.00000
25 -6.4613 2.00000
26 -6.2351 2.00000
27 -6.0456 2.00000
28 -5.7177 2.00000
29 -2.9130 1.03317
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31 0.2931 -0.00000
32 0.5794 -0.00000
33 0.7906 -0.00000
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35 1.3081 -0.00000
36 1.4466 -0.00000
37 1.5943 -0.00000
38 1.8540 -0.00000
39 1.9535 -0.00000
40 2.1133 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4490 2.00000
3 -24.2570 2.00000
4 -24.2097 2.00000
5 -16.6844 2.00000
6 -16.1141 2.00000
7 -16.0116 2.00000
8 -15.8920 2.00000
9 -12.5871 2.00000
10 -11.3954 2.00000
11 -11.2211 2.00000
12 -11.1935 2.00000
13 -10.3518 2.00000
14 -10.2414 2.00000
15 -10.1139 2.00000
16 -10.0681 2.00000
17 -10.0162 2.00000
18 -9.7981 2.00000
19 -9.6855 2.00000
20 -9.6122 2.00000
21 -7.6112 2.00000
22 -7.1379 2.00000
23 -6.8497 2.00000
24 -6.6122 2.00000
25 -6.4599 2.00000
26 -6.2341 2.00000
27 -6.0458 2.00000
28 -5.7153 2.00000
29 -2.9114 1.01918
30 0.1257 -0.00000
31 0.2475 -0.00000
32 0.5986 -0.00000
33 0.7411 -0.00000
34 1.0686 -0.00000
35 1.4210 -0.00000
36 1.5232 -0.00000
37 1.7439 -0.00000
38 1.7833 -0.00000
39 1.9344 -0.00000
40 2.1310 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2223 2.00000
2 -24.4491 2.00000
3 -24.2570 2.00000
4 -24.2097 2.00000
5 -16.6839 2.00000
6 -16.1136 2.00000
7 -16.0116 2.00000
8 -15.8933 2.00000
9 -12.5861 2.00000
10 -11.3940 2.00000
11 -11.2213 2.00000
12 -11.1931 2.00000
13 -10.3549 2.00000
14 -10.2422 2.00000
15 -10.1121 2.00000
16 -10.0672 2.00000
17 -10.0149 2.00000
18 -9.7972 2.00000
19 -9.6890 2.00000
20 -9.6123 2.00000
21 -7.6131 2.00000
22 -7.1343 2.00000
23 -6.8478 2.00000
24 -6.6121 2.00000
25 -6.4634 2.00000
26 -6.2364 2.00000
27 -6.0455 2.00000
28 -5.7174 2.00000
29 -2.9066 0.97869
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32 0.4806 -0.00000
33 0.6831 -0.00000
34 1.0916 -0.00000
35 1.4051 -0.00000
36 1.6248 -0.00000
37 1.7659 -0.00000
38 1.8257 -0.00000
39 1.9868 -0.00000
40 2.1795 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4488 2.00000
3 -24.2566 2.00000
4 -24.2093 2.00000
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21 -7.6124 2.00000
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23 -6.8478 2.00000
24 -6.6114 2.00000
25 -6.4606 2.00000
26 -6.2330 2.00000
27 -6.0450 2.00000
28 -5.7164 2.00000
29 -2.9120 1.02453
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31 0.4068 -0.00000
32 0.4971 -0.00000
33 0.6994 -0.00000
34 0.8953 -0.00000
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36 1.2119 -0.00000
37 1.3581 -0.00000
38 2.0745 -0.00000
39 2.2614 -0.00000
40 2.3048 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.864 -6.836 0.014 0.110 -0.066 -0.011 -0.047 0.024
-6.836 3.818 0.030 -0.052 0.038 -0.002 0.024 -0.013
0.014 0.030 5.813 0.057 0.242 -1.907 -0.032 -0.106
0.110 -0.052 0.057 5.883 0.330 -0.032 -1.932 -0.141
-0.066 0.038 0.242 0.330 5.913 -0.106 -0.140 -1.921
-0.011 -0.002 -1.907 -0.032 -0.106 0.649 0.014 0.042
-0.047 0.024 -0.032 -1.932 -0.140 0.014 0.659 0.055
0.024 -0.013 -0.106 -0.141 -1.921 0.042 0.055 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.18469 354.13817 619.51050 -180.23052 76.70902 -44.69639
Hartree 1507.01869 1168.22457 1346.34747 -129.74039 46.05847 -44.82432
E(xc) -233.50935 -233.63321 -233.56660 -0.01282 0.16904 0.05282
Local -2945.12165 -2152.21478 -2585.47478 305.31456 -116.99075 91.57551
n-local -115.67109 -119.71367 -117.54382 -1.28718 0.69803 0.09373
augment 21.77901 22.78199 22.05773 0.35022 -0.43578 -0.12789
Kinetic 929.32670 944.23495 932.73397 5.55511 -6.18538 -2.02428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7454829 -3.9344598 -3.6879911 -0.0510226 0.0226411 0.0491750
in kB -6.0009278 -6.3037023 -5.9088158 -0.0817472 0.0362750 0.0787871
external PRESSURE = -6.0711486 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.129E+02 0.193E+02 0.440E+01 -.131E+02 -.172E+02 -.327E+01 0.211E+00 -.210E+01 -.116E+01 0.455E-02 0.358E-02 0.441E-02
-.118E+03 -.200E+03 -.436E+02 0.136E+03 0.212E+03 0.698E+02 -.179E+02 -.116E+02 -.262E+02 0.858E-02 0.195E-02 0.925E-03
-.439E+01 0.168E+03 -.191E+03 -.199E+01 -.200E+03 0.198E+03 0.640E+01 0.320E+02 -.738E+01 -.371E-02 -.198E-02 0.647E-02
0.327E+02 0.163E+03 0.182E+03 -.548E+02 -.174E+03 -.204E+03 0.220E+02 0.103E+02 0.222E+02 0.100E-01 -.537E-02 -.359E-02
0.191E+03 0.986E+02 0.137E+03 -.198E+03 -.117E+03 -.166E+03 0.698E+01 0.187E+02 0.296E+02 -.103E-01 0.622E-02 -.446E-02
-.125E+01 -.155E+03 0.161E+03 0.269E+00 0.159E+03 -.166E+03 0.965E+00 -.389E+01 0.574E+01 0.290E-02 -.829E-03 0.280E-02
-.826E+02 -.851E+02 -.185E+03 0.854E+02 0.895E+02 0.190E+03 -.283E+01 -.436E+01 -.476E+01 -.197E-02 -.548E-02 -.363E-02
-.188E+03 0.107E+03 0.428E+02 0.195E+03 -.110E+03 -.425E+02 -.698E+01 0.257E+01 -.300E+00 0.510E-02 0.165E-02 -.180E-02
0.189E+03 -.502E+02 -.853E+02 -.195E+03 0.523E+02 0.893E+02 0.519E+01 -.215E+01 -.395E+01 -.294E-02 0.312E-02 0.768E-03
-.200E+02 -.752E+02 0.907E+01 0.217E+02 0.806E+02 -.824E+01 -.170E+01 -.540E+01 -.823E+00 0.362E-03 -.371E-03 0.205E-03
0.606E+02 -.290E+02 0.415E+02 -.660E+02 0.291E+02 -.429E+02 0.544E+01 -.786E-01 0.144E+01 0.182E-03 0.174E-03 0.136E-03
-.356E+02 -.123E+01 0.693E+02 0.385E+02 -.954E+00 -.735E+02 -.293E+01 0.218E+01 0.423E+01 0.393E-03 -.716E-04 0.266E-03
0.283E+02 -.602E+02 -.423E+02 -.317E+02 0.645E+02 0.433E+02 0.345E+01 -.428E+01 -.105E+01 -.652E-03 0.164E-03 -.265E-03
-.699E+02 -.346E+02 -.121E+02 0.748E+02 0.367E+02 0.103E+02 -.488E+01 -.214E+01 0.178E+01 0.555E-03 -.230E-03 -.571E-03
-.193E+02 0.239E+02 -.711E+02 0.202E+02 -.268E+02 0.760E+02 -.869E+00 0.286E+01 -.483E+01 -.615E-04 -.895E-03 0.173E-03
-.644E+02 -.274E+02 0.324E+02 0.678E+02 0.315E+02 -.343E+02 -.334E+01 -.411E+01 0.193E+01 -.438E-03 -.887E-03 0.254E-03
-.290E+02 0.632E+02 0.430E+02 0.296E+02 -.679E+02 -.464E+02 -.600E+00 0.465E+01 0.331E+01 0.274E-03 0.119E-02 0.326E-03
-.458E+02 0.376E+02 -.504E+02 0.473E+02 -.389E+02 0.557E+02 -.145E+01 0.134E+01 -.532E+01 0.192E-03 0.811E-03 -.885E-03
0.173E+02 -.611E+02 -.440E+02 -.156E+02 0.657E+02 0.468E+02 -.165E+01 -.453E+01 -.279E+01 -.772E-04 0.209E-03 0.188E-03
0.443E+02 0.403E+02 -.523E+02 -.460E+02 -.442E+02 0.561E+02 0.169E+01 0.389E+01 -.372E+01 -.495E-03 0.292E-03 0.125E-03
0.671E+02 -.223E+02 0.274E+02 -.716E+02 0.238E+02 -.306E+02 0.443E+01 -.147E+01 0.322E+01 -.883E-04 0.387E-03 0.812E-04
0.227E+02 0.476E+02 0.175E+02 -.228E+02 -.476E+02 -.175E+02 0.646E-01 -.144E-01 0.259E-01 0.124E-03 -.327E-03 -.724E-03
-----------------------------------------------------------------------------------------------
-.117E+02 -.324E+02 -.112E+02 -.142E-13 0.355E-13 0.259E-12 0.117E+02 0.324E+02 0.112E+02 0.126E-01 0.330E-02 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09728 6.40727 4.84582 -0.029387 -0.023486 -0.022246
5.68644 7.90689 4.52095 0.025854 -0.013535 -0.009574
5.51333 6.09080 6.39485 0.007220 0.015447 0.002162
5.74161 5.25520 3.83235 -0.014452 0.016161 0.035514
3.49565 6.27230 4.55212 0.014970 0.013955 0.031962
5.46981 8.63023 3.30516 -0.016077 0.004314 0.006215
6.06922 7.00365 7.34454 0.018622 0.015490 0.033327
7.12260 4.86090 3.91461 -0.020920 0.006516 -0.020427
2.48359 6.81383 5.40431 0.013794 0.001252 -0.031902
5.79979 9.66488 3.46657 0.009798 0.026709 0.002035
4.40365 8.63723 3.02866 -0.014180 -0.008349 -0.016569
6.05087 8.19276 2.47640 -0.005295 -0.007344 0.012096
5.38199 7.84222 7.54521 0.021327 -0.024159 -0.001418
7.02896 7.41540 6.99174 -0.038668 -0.014510 -0.003795
6.23711 6.44837 8.27871 -0.011780 0.004099 -0.017958
7.76748 5.67046 3.54047 0.015227 0.004585 0.003232
7.23905 3.97382 3.27862 0.014839 -0.010164 -0.004151
7.40160 4.60812 4.94900 0.002985 0.001939 -0.010422
2.82919 7.70737 5.95170 -0.011562 0.001359 -0.003611
2.15524 6.05539 6.13174 0.017223 -0.008009 0.016900
1.62616 7.09964 4.77814 -0.000252 0.000912 -0.010708
4.78309 3.74092 3.58421 0.000712 -0.003184 0.009340
-----------------------------------------------------------------------------------
total drift: -0.000191 0.017592 0.002520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0680216636 eV
energy without entropy= -116.0116425554 energy(sigma->0) = -116.04922863
d Force = 0.1465797E-03[ 0.521E-04, 0.241E-03] d Energy = 0.1916478E-03-0.451E-04
d Force = 0.7301940E+00[ 0.733E+00, 0.728E+00] d Ewald = 0.7301942E+00-0.154E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2577294E-03 (-0.6526991E-02)
number of electron 57.0000068 magnetization
augmentation part 3.0686361 magnetization
free energy = -0.116068278918E+03 energy without entropy= -0.116011900345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9862966E-04 (-0.1162701E-03)
number of electron 57.0000068 magnetization
augmentation part 3.0686658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1268
1.1268
free energy = -0.116068377548E+03 energy without entropy= -0.116011998932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 203( 3) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5445977E-05 (-0.3168711E-05)
number of electron 57.0000068 magnetization
augmentation part 3.0686658 magnetization
free energy = -0.116068372102E+03 energy without entropy= -0.116011993436E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6004 2 -79.7872 3 -79.7766 4 -80.2507 5 -79.7117
6 -58.8647 7 -58.9000 8 -58.9638 9 -58.9286 10 -41.1004
11 -41.1274 12 -41.1408 13 -41.1444 14 -41.1177 15 -41.1474
16 -41.3166 17 -41.2008 18 -41.2064 19 -41.2622 20 -41.0946
21 -41.1778 22 -39.1506
E-fermi : -2.9097 XC(G=0): -2.5381 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2211 2.00000
2 -24.4476 2.00000
3 -24.2601 2.00000
4 -24.2051 2.00000
5 -16.6854 2.00000
6 -16.1137 2.00000
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38 1.8835 -0.00000
39 2.0670 -0.00000
40 2.1350 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2215 2.00000
2 -24.4480 2.00000
3 -24.2606 2.00000
4 -24.2056 2.00000
5 -16.6850 2.00000
6 -16.1136 2.00000
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26 -6.2347 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2215 2.00000
2 -24.4480 2.00000
3 -24.2605 2.00000
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6 -16.1141 2.00000
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12 -11.1957 2.00000
13 -10.3529 2.00000
14 -10.2400 2.00000
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16 -10.0678 2.00000
17 -10.0177 2.00000
18 -9.7968 2.00000
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25 -6.4606 2.00000
26 -6.2327 2.00000
27 -6.0450 2.00000
28 -5.7158 2.00000
29 -2.9126 1.02455
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35 1.2036 -0.00000
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38 1.6987 -0.00000
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40 2.2853 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2214 2.00000
2 -24.4480 2.00000
3 -24.2606 2.00000
4 -24.2057 2.00000
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25 -6.4631 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2214 2.00000
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3 -24.2606 2.00000
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5 -16.6848 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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30 0.4007 -0.00000
31 0.4076 -0.00000
32 0.4966 -0.00000
33 0.6989 -0.00000
34 0.8957 -0.00000
35 0.9633 -0.00000
36 1.2120 -0.00000
37 1.3582 -0.00000
38 2.0738 -0.00000
39 2.2610 -0.00000
40 2.3060 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.858 -6.832 0.008 0.104 -0.068 -0.009 -0.044 0.024
-6.832 3.816 0.034 -0.049 0.039 -0.004 0.022 -0.013
0.008 0.034 5.807 0.062 0.239 -1.904 -0.034 -0.105
0.104 -0.049 0.062 5.878 0.328 -0.034 -1.930 -0.140
-0.068 0.039 0.239 0.328 5.918 -0.105 -0.140 -1.923
-0.009 -0.004 -1.904 -0.034 -0.105 0.648 0.015 0.042
-0.044 0.022 -0.034 -1.930 -0.140 0.015 0.658 0.055
0.024 -0.013 -0.105 -0.140 -1.923 0.042 0.055 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 821.43500 353.42957 618.92235 -180.12511 76.57720 -44.93753
Hartree 1507.66948 1167.78284 1346.11548 -129.59123 45.84701 -44.93097
E(xc) -233.50787 -233.63283 -233.56723 -0.01223 0.16786 0.05262
Local -2946.91412 -2151.09629 -2584.71935 305.04958 -116.63487 91.91020
n-local -115.65358 -119.72736 -117.56391 -1.28836 0.70509 0.09121
augment 21.77498 22.78488 22.06242 0.34980 -0.43485 -0.12792
Kinetic 929.22192 944.26596 932.81151 5.55164 -6.17252 -2.02768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7266494 -3.9456876 -3.6912055 -0.0659146 0.0549338 0.0299298
in kB -5.9707532 -6.3216913 -5.9139657 -0.1056068 0.0880137 0.0479528
external PRESSURE = -6.0688034 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.193E+02 0.434E+01 -.132E+02 -.172E+02 -.320E+01 0.215E+00 -.208E+01 -.113E+01 -.402E-02 -.137E-02 -.315E-02
-.118E+03 -.200E+03 -.436E+02 0.136E+03 0.211E+03 0.697E+02 -.180E+02 -.116E+02 -.262E+02 -.329E-01 0.103E-01 -.211E-02
-.413E+01 0.168E+03 -.191E+03 -.231E+01 -.200E+03 0.198E+03 0.641E+01 0.320E+02 -.738E+01 0.172E-01 -.753E-03 -.129E-01
0.328E+02 0.164E+03 0.181E+03 -.548E+02 -.174E+03 -.203E+03 0.220E+02 0.103E+02 0.222E+02 0.492E-02 0.691E-03 -.209E-01
0.191E+03 0.985E+02 0.137E+03 -.198E+03 -.117E+03 -.166E+03 0.696E+01 0.187E+02 0.296E+02 0.121E-01 -.199E-01 -.307E-02
-.108E+01 -.155E+03 0.161E+03 0.106E+00 0.159E+03 -.166E+03 0.985E+00 -.389E+01 0.573E+01 -.422E-02 0.348E-02 -.495E-02
-.827E+02 -.851E+02 -.186E+03 0.855E+02 0.894E+02 0.190E+03 -.284E+01 -.437E+01 -.476E+01 -.467E-03 0.409E-02 0.511E-03
-.188E+03 0.107E+03 0.430E+02 0.195E+03 -.110E+03 -.428E+02 -.699E+01 0.257E+01 -.289E+00 -.401E-02 -.742E-02 0.373E-02
0.190E+03 -.503E+02 -.854E+02 -.195E+03 0.524E+02 0.893E+02 0.519E+01 -.217E+01 -.395E+01 0.130E-02 -.512E-02 0.260E-02
-.200E+02 -.751E+02 0.904E+01 0.217E+02 0.806E+02 -.822E+01 -.170E+01 -.540E+01 -.824E+00 -.580E-03 -.733E-03 -.130E-02
0.605E+02 -.289E+02 0.415E+02 -.660E+02 0.290E+02 -.430E+02 0.544E+01 -.730E-01 0.145E+01 0.498E-03 0.610E-03 -.352E-03
-.356E+02 -.125E+01 0.692E+02 0.386E+02 -.930E+00 -.734E+02 -.294E+01 0.218E+01 0.422E+01 -.149E-02 0.509E-03 -.750E-03
0.283E+02 -.602E+02 -.423E+02 -.317E+02 0.645E+02 0.433E+02 0.345E+01 -.429E+01 -.105E+01 -.355E-03 0.118E-02 -.556E-03
-.700E+02 -.346E+02 -.121E+02 0.748E+02 0.367E+02 0.103E+02 -.489E+01 -.214E+01 0.179E+01 0.961E-03 0.129E-02 0.825E-03
-.194E+02 0.240E+02 -.712E+02 0.202E+02 -.269E+02 0.760E+02 -.871E+00 0.287E+01 -.483E+01 -.104E-03 0.635E-03 0.120E-02
-.644E+02 -.275E+02 0.323E+02 0.678E+02 0.316E+02 -.342E+02 -.334E+01 -.411E+01 0.192E+01 0.614E-03 -.149E-02 -.154E-03
-.290E+02 0.632E+02 0.431E+02 0.296E+02 -.678E+02 -.464E+02 -.604E+00 0.465E+01 0.332E+01 -.865E-03 -.175E-02 0.176E-02
-.458E+02 0.376E+02 -.504E+02 0.473E+02 -.390E+02 0.557E+02 -.145E+01 0.135E+01 -.532E+01 -.101E-02 -.690E-03 0.498E-03
0.173E+02 -.612E+02 -.439E+02 -.156E+02 0.658E+02 0.467E+02 -.165E+01 -.453E+01 -.278E+01 0.118E-02 -.141E-02 0.137E-02
0.442E+02 0.403E+02 -.524E+02 -.459E+02 -.441E+02 0.561E+02 0.167E+01 0.388E+01 -.372E+01 -.336E-03 -.358E-04 -.119E-02
0.672E+02 -.222E+02 0.274E+02 -.716E+02 0.237E+02 -.306E+02 0.443E+01 -.145E+01 0.321E+01 0.107E-02 0.350E-03 -.787E-04
0.227E+02 0.476E+02 0.174E+02 -.228E+02 -.476E+02 -.174E+02 0.644E-01 -.143E-01 0.262E-01 -.129E-04 0.721E-03 -.150E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.324E+02 -.112E+02 -.178E-13 0.711E-14 0.533E-13 0.116E+02 0.324E+02 0.112E+02 -.105E-01 -.168E-01 -.405E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09645 6.40694 4.84572 -0.005811 -0.005343 0.000678
5.68783 7.90629 4.52091 0.011093 -0.018290 -0.009008
5.51229 6.09091 6.39542 -0.003690 0.012241 -0.011322
5.74131 5.25498 3.83321 -0.008446 0.004897 0.023158
3.49506 6.27329 4.55182 0.018904 0.010119 0.013532
5.46968 8.63027 3.30539 0.007320 0.002881 0.009247
6.06941 7.00334 7.34507 0.003905 -0.003921 0.011689
7.12284 4.86185 3.91368 -0.024597 0.008961 -0.015992
2.48329 6.81460 5.40347 -0.007297 -0.024128 -0.004776
5.79983 9.66530 3.46728 0.001594 0.013971 -0.000851
4.40357 8.63617 3.02856 -0.012090 -0.006868 -0.013783
6.05199 8.19264 2.47720 -0.013100 0.000841 0.012864
5.38231 7.84126 7.54604 0.014919 -0.010494 0.005118
7.02804 7.41433 6.99043 -0.020511 -0.004626 -0.002427
6.23762 6.44725 8.27813 -0.006293 0.000671 -0.004117
7.76722 5.67228 3.54090 0.012931 0.008039 -0.000590
7.23979 3.97569 3.27667 0.014143 -0.010147 -0.007134
7.40274 4.60791 4.94739 0.003275 0.000751 -0.005684
2.82803 7.70900 5.94960 -0.010965 0.007548 -0.001450
2.15684 6.05571 6.13280 0.021279 0.014887 -0.000007
1.62458 7.09791 4.77778 0.002364 0.001518 -0.008627
4.78298 3.73972 3.58838 0.001075 -0.003509 0.009482
-----------------------------------------------------------------------------------
total drift: -0.005337 0.013576 -0.004738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0683721018 eV
energy without entropy= -116.0119934356 energy(sigma->0) = -116.04957921
d Force = 0.3351229E-03[ 0.254E-03, 0.416E-03] d Energy = 0.3504381E-03-0.153E-04
d Force = 0.4643049E-01[ 0.485E-01, 0.444E-01] d Ewald = 0.4643080E-01-0.309E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000350 1 .order -0.000335 -0.000416 -0.000254
(g-gl).g = 0.806E-03 g.g = 0.820E-03 gl.gl = 0.144E-02
g(Force) = 0.820E-03 g(Stress)= 0.000E+00 ortho = 0.155E-03
gamma = 0.56110
trial = 0.45850
opt step = 1.17891 (harmonic = 1.17891) maximal distance =0.01073149
next E = -116.068557 (d E = -0.00053)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4592853E-04 (-0.1587987E-01)
number of electron 57.0000083 magnetization
augmentation part 3.0687023 magnetization
free energy = -0.116068331619E+03 energy without entropy= -0.116011953792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2351069E-03 (-0.2753944E-03)
number of electron 57.0000083 magnetization
augmentation part 3.0687581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1293
1.1293
free energy = -0.116068566726E+03 energy without entropy= -0.116012188849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1296847E-04 (-0.7741739E-05)
number of electron 57.0000083 magnetization
augmentation part 3.0687020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
0.9492 2.3645
free energy = -0.116068553758E+03 energy without entropy= -0.116012175810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 204( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1523716E-05 (-0.3103840E-05)
number of electron 57.0000083 magnetization
augmentation part 3.0687020 magnetization
free energy = -0.116068552234E+03 energy without entropy= -0.116012174250E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6011 2 -79.7812 3 -79.7675 4 -80.2532 5 -79.7189
6 -58.8673 7 -58.8918 8 -58.9655 9 -58.9323 10 -41.0952
11 -41.1312 12 -41.1358 13 -41.1494 14 -41.1244 15 -41.1512
16 -41.3178 17 -41.2053 18 -41.2105 19 -41.2647 20 -41.0824
21 -41.1767 22 -39.1518
E-fermi : -2.9113 XC(G=0): -2.5371 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2199 2.00000
2 -24.4467 2.00000
3 -24.2663 2.00000
4 -24.1957 2.00000
5 -16.6869 2.00000
6 -16.1127 2.00000
7 -16.0054 2.00000
8 -15.8943 2.00000
9 -12.5859 2.00000
10 -11.3928 2.00000
11 -11.2099 2.00000
12 -11.1989 2.00000
13 -10.3552 2.00000
14 -10.2402 2.00000
15 -10.1105 2.00000
16 -10.0674 2.00000
17 -10.0190 2.00000
18 -9.7948 2.00000
19 -9.6935 2.00000
20 -9.6103 2.00000
21 -7.6140 2.00000
22 -7.1394 2.00000
23 -6.8464 2.00000
24 -6.6037 2.00000
25 -6.4634 2.00000
26 -6.2291 2.00000
27 -6.0423 2.00000
28 -5.7148 2.00000
29 -2.9075 0.96775
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34 1.0594 -0.00000
35 1.1868 -0.00000
36 1.2693 -0.00000
37 1.8637 -0.00000
38 1.8847 -0.00000
39 2.0670 -0.00000
40 2.1357 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2204 2.00000
2 -24.4471 2.00000
3 -24.2667 2.00000
4 -24.1962 2.00000
5 -16.6864 2.00000
6 -16.1126 2.00000
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18 -9.7950 2.00000
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20 -9.6106 2.00000
21 -7.6165 2.00000
22 -7.1371 2.00000
23 -6.8462 2.00000
24 -6.6044 2.00000
25 -6.4656 2.00000
26 -6.2297 2.00000
27 -6.0429 2.00000
28 -5.7180 2.00000
29 -2.9093 0.98286
30 0.0071 -0.00000
31 0.2329 -0.00000
32 0.7839 -0.00000
33 1.0772 -0.00000
34 1.3414 -0.00000
35 1.3677 -0.00000
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40 2.1597 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2203 2.00000
2 -24.4471 2.00000
3 -24.2667 2.00000
4 -24.1962 2.00000
5 -16.6870 2.00000
6 -16.1131 2.00000
7 -16.0057 2.00000
8 -15.8945 2.00000
9 -12.5862 2.00000
10 -11.3935 2.00000
11 -11.2105 2.00000
12 -11.1991 2.00000
13 -10.3545 2.00000
14 -10.2399 2.00000
15 -10.1132 2.00000
16 -10.0680 2.00000
17 -10.0194 2.00000
18 -9.7958 2.00000
19 -9.6942 2.00000
20 -9.6107 2.00000
21 -7.6146 2.00000
22 -7.1407 2.00000
23 -6.8479 2.00000
24 -6.6047 2.00000
25 -6.4620 2.00000
26 -6.2277 2.00000
27 -6.0433 2.00000
28 -5.7158 2.00000
29 -2.9142 1.02478
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31 0.3498 -0.00000
32 0.8582 -0.00000
33 0.9337 -0.00000
34 1.1961 -0.00000
35 1.2032 -0.00000
36 1.4682 -0.00000
37 1.5891 -0.00000
38 1.6980 -0.00000
39 1.9932 -0.00000
40 2.2867 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2203 2.00000
2 -24.4471 2.00000
3 -24.2667 2.00000
4 -24.1963 2.00000
5 -16.6869 2.00000
6 -16.1125 2.00000
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9 -12.5856 2.00000
10 -11.3932 2.00000
11 -11.2117 2.00000
12 -11.1998 2.00000
13 -10.3556 2.00000
14 -10.2419 2.00000
15 -10.1080 2.00000
16 -10.0685 2.00000
17 -10.0194 2.00000
18 -9.7954 2.00000
19 -9.6939 2.00000
20 -9.6112 2.00000
21 -7.6147 2.00000
22 -7.1400 2.00000
23 -6.8477 2.00000
24 -6.6049 2.00000
25 -6.4645 2.00000
26 -6.2290 2.00000
27 -6.0436 2.00000
28 -5.7155 2.00000
29 -2.9076 0.96835
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31 0.1404 -0.00000
32 0.8590 -0.00000
33 1.1823 -0.00000
34 1.2149 -0.00000
35 1.3391 -0.00000
36 1.4364 -0.00000
37 1.4904 -0.00000
38 1.7247 -0.00000
39 1.8113 -0.00000
40 2.1972 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2203 2.00000
2 -24.4471 2.00000
3 -24.2667 2.00000
4 -24.1962 2.00000
5 -16.6863 2.00000
6 -16.1128 2.00000
7 -16.0057 2.00000
8 -15.8959 2.00000
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10 -11.3927 2.00000
11 -11.2106 2.00000
12 -11.1982 2.00000
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20 -9.6104 2.00000
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24 -6.6043 2.00000
25 -6.4637 2.00000
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28 -5.7178 2.00000
29 -2.9153 1.03355
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38 1.8522 -0.00000
39 1.9554 -0.00000
40 2.1147 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2203 2.00000
2 -24.4470 2.00000
3 -24.2667 2.00000
4 -24.1962 2.00000
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6 -16.1127 2.00000
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11 -11.2116 2.00000
12 -11.1995 2.00000
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14 -10.2411 2.00000
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24 -6.6051 2.00000
25 -6.4622 2.00000
26 -6.2262 2.00000
27 -6.0435 2.00000
28 -5.7153 2.00000
29 -2.9136 1.01957
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31 0.2471 -0.00000
32 0.6005 -0.00000
33 0.7393 -0.00000
34 1.0683 -0.00000
35 1.4193 -0.00000
36 1.5243 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2204 2.00000
2 -24.4471 2.00000
3 -24.2666 2.00000
4 -24.1962 2.00000
5 -16.6862 2.00000
6 -16.1121 2.00000
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12 -11.1990 2.00000
13 -10.3575 2.00000
14 -10.2418 2.00000
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24 -6.6050 2.00000
25 -6.4658 2.00000
26 -6.2286 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2200 2.00000
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4 -24.1959 2.00000
5 -16.6859 2.00000
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26 -6.2252 2.00000
27 -6.0426 2.00000
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31 0.4097 -0.00000
32 0.4960 -0.00000
33 0.6991 -0.00000
34 0.8981 -0.00000
35 0.9619 -0.00000
36 1.2130 -0.00000
37 1.3588 -0.00000
38 2.0719 -0.00000
39 2.2616 -0.00000
40 2.3082 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.000 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.851 -6.828 -0.003 0.093 -0.073 -0.005 -0.040 0.026
-6.828 3.813 0.041 -0.041 0.043 -0.006 0.020 -0.014
-0.003 0.041 5.797 0.069 0.234 -1.900 -0.037 -0.104
0.093 -0.041 0.069 5.870 0.325 -0.037 -1.927 -0.139
-0.073 0.043 0.234 0.325 5.927 -0.104 -0.138 -1.926
-0.005 -0.006 -1.900 -0.037 -0.104 0.647 0.016 0.041
-0.040 0.020 -0.037 -1.927 -0.138 0.016 0.657 0.055
0.026 -0.014 -0.104 -0.139 -1.926 0.041 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 823.39378 352.31447 617.99741 -179.96168 76.36904 -45.31829
Hartree 1508.66875 1167.10683 1345.73604 -129.36750 45.52100 -45.09890
E(xc) -233.50643 -233.63247 -233.56835 -0.01162 0.16614 0.05217
Local -2949.70676 -2149.36120 -2583.51612 304.64695 -116.07993 92.43508
n-local -115.62525 -119.74756 -117.59032 -1.29186 0.71584 0.08793
augment 21.76776 22.78831 22.06883 0.34950 -0.43340 -0.12793
Kinetic 929.05074 944.31342 932.92958 5.55375 -6.15227 -2.03232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7098787 -3.9706653 -3.6953935 -0.0824703 0.1064185 -0.0022550
in kB -5.9438835 -6.3617100 -5.9206758 -0.1321321 0.1705013 -0.0036129
external PRESSURE = -6.0754231 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.193E+02 0.422E+01 -.134E+02 -.172E+02 -.308E+01 0.230E+00 -.205E+01 -.110E+01 -.186E-02 -.127E-02 -.316E-02
-.118E+03 -.200E+03 -.435E+02 0.137E+03 0.211E+03 0.696E+02 -.181E+02 -.115E+02 -.261E+02 0.878E-02 -.660E-02 -.185E-02
-.367E+01 0.168E+03 -.191E+03 -.280E+01 -.200E+03 0.198E+03 0.646E+01 0.319E+02 -.740E+01 -.252E-02 0.412E-02 0.653E-02
0.328E+02 0.164E+03 0.181E+03 -.548E+02 -.175E+03 -.203E+03 0.220E+02 0.104E+02 0.221E+02 -.324E-02 0.301E-03 -.361E-03
0.191E+03 0.983E+02 0.137E+03 -.198E+03 -.117E+03 -.167E+03 0.696E+01 0.187E+02 0.296E+02 -.524E-02 0.388E-02 -.743E-02
-.820E+00 -.156E+03 0.160E+03 -.150E+00 0.159E+03 -.166E+03 0.101E+01 -.389E+01 0.572E+01 0.310E-03 -.149E-02 -.173E-02
-.828E+02 -.850E+02 -.186E+03 0.856E+02 0.893E+02 0.190E+03 -.286E+01 -.437E+01 -.477E+01 0.131E-03 -.150E-02 0.513E-03
-.188E+03 0.107E+03 0.434E+02 0.195E+03 -.109E+03 -.431E+02 -.700E+01 0.256E+01 -.265E+00 0.186E-02 0.178E-02 -.333E-02
0.190E+03 -.504E+02 -.854E+02 -.195E+03 0.526E+02 0.894E+02 0.519E+01 -.220E+01 -.394E+01 0.177E-02 0.276E-03 -.631E-02
-.199E+02 -.751E+02 0.900E+01 0.216E+02 0.805E+02 -.818E+01 -.169E+01 -.539E+01 -.827E+00 0.372E-03 0.820E-03 -.141E-03
0.605E+02 -.289E+02 0.415E+02 -.660E+02 0.289E+02 -.430E+02 0.544E+01 -.638E-01 0.145E+01 -.124E-02 -.327E-03 -.435E-03
-.357E+02 -.127E+01 0.692E+02 0.386E+02 -.891E+00 -.734E+02 -.294E+01 0.218E+01 0.420E+01 0.412E-03 -.863E-03 -.596E-03
0.283E+02 -.603E+02 -.423E+02 -.318E+02 0.646E+02 0.434E+02 0.347E+01 -.429E+01 -.105E+01 0.419E-03 -.894E-03 -.173E-03
-.700E+02 -.346E+02 -.119E+02 0.749E+02 0.368E+02 0.101E+02 -.490E+01 -.214E+01 0.182E+01 -.769E-03 -.682E-03 0.394E-03
-.194E+02 0.241E+02 -.712E+02 0.203E+02 -.270E+02 0.760E+02 -.875E+00 0.288E+01 -.484E+01 -.177E-03 0.260E-03 -.601E-03
-.644E+02 -.276E+02 0.322E+02 0.677E+02 0.317E+02 -.342E+02 -.334E+01 -.412E+01 0.191E+01 0.463E-04 -.512E-03 -.406E-03
-.291E+02 0.631E+02 0.433E+02 0.297E+02 -.678E+02 -.466E+02 -.609E+00 0.465E+01 0.333E+01 0.205E-03 0.364E-03 -.473E-03
-.459E+02 0.377E+02 -.503E+02 0.474E+02 -.391E+02 0.556E+02 -.146E+01 0.136E+01 -.532E+01 0.329E-03 0.386E-03 -.594E-03
0.173E+02 -.613E+02 -.438E+02 -.157E+02 0.659E+02 0.466E+02 -.165E+01 -.455E+01 -.278E+01 0.121E-03 0.243E-03 -.449E-03
0.441E+02 0.402E+02 -.525E+02 -.457E+02 -.440E+02 0.561E+02 0.165E+01 0.386E+01 -.371E+01 -.378E-03 -.425E-03 -.394E-03
0.672E+02 -.220E+02 0.273E+02 -.717E+02 0.234E+02 -.306E+02 0.444E+01 -.143E+01 0.321E+01 0.146E-03 0.167E-03 -.102E-02
0.227E+02 0.476E+02 0.173E+02 -.227E+02 -.476E+02 -.173E+02 0.639E-01 -.141E-01 0.260E-01 -.287E-03 0.438E-03 -.102E-02
-----------------------------------------------------------------------------------------------
-.115E+02 -.324E+02 -.112E+02 -.355E-14 -.114E-12 -.203E-12 0.115E+02 0.325E+02 0.112E+02 -.805E-03 -.154E-02 -.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09513 6.40644 4.84557 0.033572 0.024671 0.039428
5.69002 7.90535 4.52085 -0.018099 -0.023819 -0.011412
5.51065 6.09109 6.39633 -0.015327 0.007185 -0.037315
5.74083 5.25462 3.83456 0.000650 -0.007634 0.004813
3.49414 6.27486 4.55135 0.032340 0.001893 -0.011604
5.46948 8.63032 3.30574 0.043267 0.000242 0.012381
6.06972 7.00286 7.34591 -0.020937 -0.029947 -0.021702
7.12323 4.86333 3.91221 -0.033729 0.009146 -0.005705
2.48282 6.81581 5.40215 -0.040136 -0.065887 0.041376
5.79989 9.66596 3.46840 -0.012645 -0.008496 -0.006652
4.40345 8.63452 3.02840 -0.007581 -0.004912 -0.009754
6.05374 8.19245 2.47847 -0.027021 0.014537 0.014256
5.38281 7.83974 7.54735 0.004123 0.011676 0.015238
7.02660 7.41263 6.98838 0.009073 0.011860 -0.001165
6.23842 6.44549 8.27723 0.001929 -0.005138 0.018736
7.76680 5.67515 3.54156 0.010045 0.014352 -0.007259
7.24095 3.97863 3.27361 0.012015 -0.012524 -0.012090
7.40455 4.60758 4.94486 0.002481 -0.002195 0.002012
2.82621 7.71157 5.94631 -0.010575 0.015942 0.001195
2.15936 6.05623 6.13448 0.028630 0.052047 -0.028849
1.62210 7.09518 4.77722 0.007034 0.001640 -0.005136
4.78282 3.73783 3.59494 0.000890 -0.004639 0.009208
-----------------------------------------------------------------------------------
total drift: -0.002667 0.017234 -0.006656
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0685522339 eV
energy without entropy= -116.0121742498 energy(sigma->0) = -116.04975957
d Force = 0.1573143E-03[-0.848E-04, 0.399E-03] d Energy = 0.1801321E-03-0.228E-04
d Force = 0.8124830E-01[ 0.863E-01, 0.762E-01] d Ewald = 0.8124986E-01-0.156E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1190292E-03 (-0.2582804E-02)
number of electron 57.0000088 magnetization
augmentation part 3.0687707 magnetization
free energy = -0.116068672787E+03 energy without entropy= -0.116012295165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3889042E-04 (-0.4509358E-04)
number of electron 57.0000088 magnetization
augmentation part 3.0688757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
free energy = -0.116068711677E+03 energy without entropy= -0.116012334038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 205( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1356404E-05 (-0.9707780E-06)
number of electron 57.0000088 magnetization
augmentation part 3.0688757 magnetization
free energy = -0.116068710321E+03 energy without entropy= -0.116012332660E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6005 2 -79.7804 3 -79.7672 4 -80.2528 5 -79.7204
6 -58.8658 7 -58.8932 8 -58.9659 9 -58.9322 10 -41.0946
11 -41.1274 12 -41.1360 13 -41.1499 14 -41.1251 15 -41.1532
16 -41.3186 17 -41.2041 18 -41.2078 19 -41.2622 20 -41.0855
21 -41.1778 22 -39.1520
E-fermi : -2.9115 XC(G=0): -2.5373 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2205 2.00000
2 -24.4471 2.00000
3 -24.2671 2.00000
4 -24.1950 2.00000
5 -16.6874 2.00000
6 -16.1126 2.00000
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8 -15.8945 2.00000
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10 -11.3930 2.00000
11 -11.2093 2.00000
12 -11.1992 2.00000
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14 -10.2400 2.00000
15 -10.1108 2.00000
16 -10.0682 2.00000
17 -10.0197 2.00000
18 -9.7945 2.00000
19 -9.6941 2.00000
20 -9.6112 2.00000
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22 -7.1392 2.00000
23 -6.8457 2.00000
24 -6.6040 2.00000
25 -6.4633 2.00000
26 -6.2284 2.00000
27 -6.0420 2.00000
28 -5.7155 2.00000
29 -2.9077 0.96765
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33 1.0096 -0.00000
34 1.0591 -0.00000
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37 1.8634 -0.00000
38 1.8847 -0.00000
39 2.0674 -0.00000
40 2.1355 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2210 2.00000
2 -24.4476 2.00000
3 -24.2676 2.00000
4 -24.1955 2.00000
5 -16.6869 2.00000
6 -16.1125 2.00000
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24 -6.6047 2.00000
25 -6.4655 2.00000
26 -6.2291 2.00000
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28 -5.7186 2.00000
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40 2.1593 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4475 2.00000
3 -24.2675 2.00000
4 -24.1956 2.00000
5 -16.6875 2.00000
6 -16.1130 2.00000
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8 -15.8947 2.00000
9 -12.5860 2.00000
10 -11.3937 2.00000
11 -11.2098 2.00000
12 -11.1994 2.00000
13 -10.3543 2.00000
14 -10.2397 2.00000
15 -10.1136 2.00000
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17 -10.0201 2.00000
18 -9.7956 2.00000
19 -9.6947 2.00000
20 -9.6116 2.00000
21 -7.6141 2.00000
22 -7.1405 2.00000
23 -6.8472 2.00000
24 -6.6050 2.00000
25 -6.4619 2.00000
26 -6.2270 2.00000
27 -6.0430 2.00000
28 -5.7165 2.00000
29 -2.9145 1.02490
30 -0.0843 -0.00000
31 0.3500 -0.00000
32 0.8584 -0.00000
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34 1.1958 -0.00000
35 1.2028 -0.00000
36 1.4674 -0.00000
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39 1.9938 -0.00000
40 2.2865 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4475 2.00000
3 -24.2676 2.00000
4 -24.1956 2.00000
5 -16.6874 2.00000
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9 -12.5853 2.00000
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11 -11.2110 2.00000
12 -11.2001 2.00000
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14 -10.2417 2.00000
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16 -10.0693 2.00000
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20 -9.6121 2.00000
21 -7.6142 2.00000
22 -7.1398 2.00000
23 -6.8470 2.00000
24 -6.6052 2.00000
25 -6.4645 2.00000
26 -6.2283 2.00000
27 -6.0433 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4475 2.00000
3 -24.2676 2.00000
4 -24.1955 2.00000
5 -16.6868 2.00000
6 -16.1127 2.00000
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26 -6.2265 2.00000
27 -6.0429 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2209 2.00000
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3 -24.2675 2.00000
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6 -16.1126 2.00000
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24 -6.6053 2.00000
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28 -5.7160 2.00000
29 -2.9139 1.01968
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2675 2.00000
4 -24.1956 2.00000
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11 -11.2111 2.00000
12 -11.1993 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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24 -6.6045 2.00000
25 -6.4629 2.00000
26 -6.2245 2.00000
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38 2.0722 -0.00000
39 2.2618 -0.00000
40 2.3081 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.000 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.855 -6.830 -0.004 0.094 -0.071 -0.005 -0.040 0.025
-6.830 3.814 0.041 -0.042 0.042 -0.006 0.020 -0.014
-0.004 0.041 5.797 0.069 0.234 -1.900 -0.037 -0.104
0.094 -0.042 0.069 5.874 0.325 -0.037 -1.928 -0.139
-0.071 0.042 0.234 0.325 5.930 -0.103 -0.138 -1.927
-0.005 -0.006 -1.900 -0.037 -0.103 0.647 0.016 0.041
-0.040 0.020 -0.037 -1.928 -0.138 0.016 0.658 0.055
0.025 -0.014 -0.104 -0.139 -1.927 0.041 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 824.08540 351.92856 617.87054 -179.78254 76.08178 -45.50389
Hartree 1509.15338 1166.88526 1345.66829 -129.24591 45.36435 -45.21836
E(xc) -233.50697 -233.63393 -233.57054 -0.01128 0.16549 0.05194
Local -2950.85086 -2148.76909 -2583.33345 304.35364 -115.66304 92.72748
n-local -115.61896 -119.75590 -117.58940 -1.28958 0.71365 0.08869
augment 21.76630 22.79144 22.07127 0.34866 -0.43190 -0.12730
Kinetic 929.00585 944.34197 932.96643 5.54323 -6.13072 -2.02790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7183393 -3.9641454 -3.6693249 -0.0837839 0.0996112 -0.0093335
in kB -5.9574390 -6.3512638 -5.8789092 -0.1342367 0.1595948 -0.0149540
external PRESSURE = -6.0625373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.193E+02 0.421E+01 -.135E+02 -.172E+02 -.307E+01 0.225E+00 -.205E+01 -.110E+01 -.186E-02 -.837E-03 -.210E-02
-.119E+03 -.200E+03 -.434E+02 0.137E+03 0.211E+03 0.695E+02 -.181E+02 -.115E+02 -.261E+02 -.153E-01 0.129E-01 -.563E-03
-.352E+01 0.168E+03 -.191E+03 -.299E+01 -.200E+03 0.198E+03 0.647E+01 0.319E+02 -.740E+01 0.131E-01 -.334E-02 0.114E-02
0.329E+02 0.164E+03 0.181E+03 -.549E+02 -.175E+03 -.203E+03 0.220E+02 0.104E+02 0.220E+02 0.275E-02 0.137E-02 -.137E-01
0.191E+03 0.981E+02 0.137E+03 -.198E+03 -.117E+03 -.167E+03 0.695E+01 0.186E+02 0.296E+02 -.202E-03 -.128E-01 0.202E-02
-.741E+00 -.156E+03 0.160E+03 -.229E+00 0.159E+03 -.166E+03 0.101E+01 -.390E+01 0.572E+01 -.441E-02 0.226E-02 -.275E-02
-.828E+02 -.849E+02 -.186E+03 0.857E+02 0.892E+02 0.190E+03 -.287E+01 -.437E+01 -.478E+01 0.499E-03 0.321E-02 0.138E-02
-.188E+03 0.107E+03 0.435E+02 0.195E+03 -.109E+03 -.432E+02 -.699E+01 0.256E+01 -.259E+00 -.934E-03 -.490E-02 0.177E-02
0.190E+03 -.504E+02 -.854E+02 -.195E+03 0.525E+02 0.894E+02 0.519E+01 -.218E+01 -.394E+01 0.133E-02 -.407E-03 0.173E-03
-.199E+02 -.751E+02 0.898E+01 0.216E+02 0.805E+02 -.816E+01 -.169E+01 -.538E+01 -.827E+00 -.504E-03 -.339E-03 -.810E-03
0.605E+02 -.288E+02 0.415E+02 -.659E+02 0.289E+02 -.430E+02 0.543E+01 -.599E-01 0.145E+01 0.527E-03 0.510E-03 -.231E-03
-.357E+02 -.128E+01 0.692E+02 0.386E+02 -.884E+00 -.734E+02 -.295E+01 0.218E+01 0.420E+01 -.933E-03 0.158E-03 -.744E-03
0.283E+02 -.603E+02 -.424E+02 -.318E+02 0.646E+02 0.434E+02 0.347E+01 -.430E+01 -.106E+01 -.869E-04 0.692E-03 -.291E-03
-.700E+02 -.346E+02 -.119E+02 0.749E+02 0.368E+02 0.101E+02 -.490E+01 -.214E+01 0.182E+01 0.466E-03 0.797E-03 0.706E-03
-.194E+02 0.241E+02 -.712E+02 0.203E+02 -.270E+02 0.760E+02 -.877E+00 0.289E+01 -.484E+01 -.488E-04 0.529E-03 0.758E-03
-.644E+02 -.276E+02 0.322E+02 0.677E+02 0.317E+02 -.341E+02 -.334E+01 -.412E+01 0.190E+01 0.388E-03 -.122E-02 -.568E-04
-.291E+02 0.631E+02 0.433E+02 0.297E+02 -.677E+02 -.466E+02 -.612E+00 0.464E+01 0.333E+01 -.437E-03 -.898E-03 0.111E-02
-.459E+02 0.377E+02 -.503E+02 0.474E+02 -.391E+02 0.556E+02 -.147E+01 0.136E+01 -.531E+01 -.499E-03 -.359E-03 0.967E-04
0.173E+02 -.614E+02 -.437E+02 -.157E+02 0.659E+02 0.465E+02 -.164E+01 -.455E+01 -.277E+01 0.619E-03 -.928E-03 0.661E-03
0.440E+02 0.402E+02 -.525E+02 -.456E+02 -.440E+02 0.562E+02 0.164E+01 0.387E+01 -.372E+01 -.562E-03 -.573E-03 -.127E-03
0.672E+02 -.219E+02 0.273E+02 -.717E+02 0.233E+02 -.305E+02 0.444E+01 -.143E+01 0.321E+01 0.607E-03 0.427E-03 -.120E-03
0.227E+02 0.477E+02 0.172E+02 -.227E+02 -.476E+02 -.172E+02 0.638E-01 -.140E-01 0.262E-01 -.119E-03 0.344E-03 -.124E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.325E+02 -.112E+02 -.107E-13 -.142E-13 -.746E-13 0.114E+02 0.325E+02 0.112E+02 -.566E-02 -.341E-02 -.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09483 6.40640 4.84578 0.037149 0.027380 0.035472
5.69077 7.90481 4.52075 -0.016822 -0.020491 -0.010365
5.50989 6.09122 6.39643 -0.018635 0.004102 -0.029497
5.74064 5.25443 3.83513 -0.001321 -0.009085 0.002953
3.49400 6.27550 4.55108 0.029000 0.002432 -0.013467
5.46970 8.63035 3.30596 0.035890 -0.003308 0.013259
6.06970 7.00246 7.34609 -0.023814 -0.034866 -0.028848
7.12315 4.86399 3.91159 -0.024494 0.007204 -0.004131
2.48235 6.81584 5.40191 -0.032319 -0.049232 0.035431
5.79983 9.66616 3.46880 -0.014619 -0.011565 -0.006390
4.40335 8.63382 3.02827 0.003190 -0.003530 -0.005884
6.05426 8.19248 2.47908 -0.025564 0.015899 0.008821
5.38304 7.83922 7.54797 0.001606 0.015417 0.017099
7.02609 7.41204 6.98755 0.013562 0.013856 0.000750
6.23875 6.44475 8.27700 0.003521 -0.006373 0.020700
7.76670 5.67639 3.54178 0.004692 0.012991 -0.008453
7.24149 3.97973 3.27231 0.009898 -0.008600 -0.011667
7.40529 4.60743 4.94386 0.001205 -0.002167 0.001919
2.82541 7.71270 5.94500 -0.014489 0.010279 -0.001298
2.16056 6.05679 6.13495 0.022909 0.045216 -0.022816
1.62115 7.09410 4.77696 0.008647 -0.000718 -0.002674
4.78276 3.73705 3.59763 0.000808 -0.004840 0.009087
-----------------------------------------------------------------------------------
total drift: -0.000284 0.015192 -0.004104
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0687103208 eV
energy without entropy= -116.0123326597 energy(sigma->0) = -116.04991777
d Force = 0.1486239E-03[ 0.137E-03, 0.160E-03] d Energy = 0.1580869E-03-0.946E-05
d Force =-0.1788430E+00[-0.178E+00,-0.180E+00] d Ewald =-0.1788430E+00 0.281E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000158 1 .order -0.000149 -0.000160 -0.000137
(g-gl).g = 0.167E-02 g.g = 0.137E-02 gl.gl = 0.820E-03
g(Force) = 0.137E-02 g(Stress)= 0.000E+00 ortho =-0.118E-03
gamma = 2.03103
trial = 0.14187
opt step = 0.56747 (harmonic = 0.99777) maximal distance =0.01074358
next E = -116.069115 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6840529E-04 (-0.2294193E-01)
number of electron 57.0000104 magnetization
augmentation part 3.0690360 magnetization
free energy = -0.116068643272E+03 energy without entropy= -0.116012266629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3355077E-03 (-0.3891068E-03)
number of electron 57.0000104 magnetization
augmentation part 3.0693476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
free energy = -0.116068978780E+03 energy without entropy= -0.116012602075E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1589421E-04 (-0.9392910E-05)
number of electron 57.0000104 magnetization
augmentation part 3.0692222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
0.9568 2.4465
free energy = -0.116068962885E+03 energy without entropy= -0.116012586129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 206( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5662091E-06 (-0.5499079E-05)
number of electron 57.0000104 magnetization
augmentation part 3.0692222 magnetization
free energy = -0.116068962319E+03 energy without entropy= -0.116012585503E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5970 2 -79.7756 3 -79.7628 4 -80.2528 5 -79.7222
6 -58.8692 7 -58.8905 8 -58.9673 9 -58.9337 10 -41.0936
11 -41.1205 12 -41.1376 13 -41.1547 14 -41.1299 15 -41.1567
16 -41.3127 17 -41.2016 18 -41.2056 19 -41.2551 20 -41.0979
21 -41.1765 22 -39.1509
E-fermi : -2.9114 XC(G=0): -2.5388 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2212 2.00000
2 -24.4479 2.00000
3 -24.2679 2.00000
4 -24.1916 2.00000
5 -16.6884 2.00000
6 -16.1122 2.00000
7 -16.0042 2.00000
8 -15.8949 2.00000
9 -12.5849 2.00000
10 -11.3931 2.00000
11 -11.2069 2.00000
12 -11.1996 2.00000
13 -10.3541 2.00000
14 -10.2394 2.00000
15 -10.1116 2.00000
16 -10.0705 2.00000
17 -10.0211 2.00000
18 -9.7947 2.00000
19 -9.6952 2.00000
20 -9.6133 2.00000
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23 -6.8435 2.00000
24 -6.6032 2.00000
25 -6.4629 2.00000
26 -6.2260 2.00000
27 -6.0402 2.00000
28 -5.7164 2.00000
29 -2.9075 0.96741
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33 1.0101 -0.00000
34 1.0585 -0.00000
35 1.1853 -0.00000
36 1.2693 -0.00000
37 1.8626 -0.00000
38 1.8834 -0.00000
39 2.0662 -0.00000
40 2.1351 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.4484 2.00000
3 -24.2684 2.00000
4 -24.1921 2.00000
5 -16.6880 2.00000
6 -16.1121 2.00000
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10 -11.3928 2.00000
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17 -10.0201 2.00000
18 -9.7949 2.00000
19 -9.6991 2.00000
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21 -7.6140 2.00000
22 -7.1359 2.00000
23 -6.8434 2.00000
24 -6.6039 2.00000
25 -6.4651 2.00000
26 -6.2266 2.00000
27 -6.0407 2.00000
28 -5.7196 2.00000
29 -2.9093 0.98255
30 0.0060 -0.00000
31 0.2311 -0.00000
32 0.7853 -0.00000
33 1.0776 -0.00000
34 1.3403 -0.00000
35 1.3689 -0.00000
36 1.4219 -0.00000
37 1.6104 -0.00000
38 1.6375 -0.00000
39 1.8084 -0.00000
40 2.1582 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.4483 2.00000
3 -24.2683 2.00000
4 -24.1922 2.00000
5 -16.6885 2.00000
6 -16.1126 2.00000
7 -16.0045 2.00000
8 -15.8951 2.00000
9 -12.5852 2.00000
10 -11.3938 2.00000
11 -11.2074 2.00000
12 -11.1998 2.00000
13 -10.3534 2.00000
14 -10.2392 2.00000
15 -10.1144 2.00000
16 -10.0712 2.00000
17 -10.0215 2.00000
18 -9.7957 2.00000
19 -9.6959 2.00000
20 -9.6137 2.00000
21 -7.6121 2.00000
22 -7.1394 2.00000
23 -6.8449 2.00000
24 -6.6042 2.00000
25 -6.4615 2.00000
26 -6.2245 2.00000
27 -6.0411 2.00000
28 -5.7174 2.00000
29 -2.9143 1.02521
30 -0.0850 -0.00000
31 0.3495 -0.00000
32 0.8584 -0.00000
33 0.9336 -0.00000
34 1.1952 -0.00000
35 1.2022 -0.00000
36 1.4654 -0.00000
37 1.5886 -0.00000
38 1.6960 -0.00000
39 1.9935 -0.00000
40 2.2856 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4483 2.00000
3 -24.2683 2.00000
4 -24.1922 2.00000
5 -16.6885 2.00000
6 -16.1120 2.00000
7 -16.0052 2.00000
8 -15.8952 2.00000
9 -12.5845 2.00000
10 -11.3935 2.00000
11 -11.2086 2.00000
12 -11.2005 2.00000
13 -10.3545 2.00000
14 -10.2412 2.00000
15 -10.1092 2.00000
16 -10.0717 2.00000
17 -10.0215 2.00000
18 -9.7953 2.00000
19 -9.6956 2.00000
20 -9.6141 2.00000
21 -7.6122 2.00000
22 -7.1387 2.00000
23 -6.8447 2.00000
24 -6.6043 2.00000
25 -6.4640 2.00000
26 -6.2259 2.00000
27 -6.0414 2.00000
28 -5.7171 2.00000
29 -2.9076 0.96794
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31 0.1392 -0.00000
32 0.8592 -0.00000
33 1.1821 -0.00000
34 1.2143 -0.00000
35 1.3387 -0.00000
36 1.4365 -0.00000
37 1.4898 -0.00000
38 1.7239 -0.00000
39 1.8089 -0.00000
40 2.1955 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4484 2.00000
3 -24.2684 2.00000
4 -24.1921 2.00000
5 -16.6878 2.00000
6 -16.1123 2.00000
7 -16.0045 2.00000
8 -15.8965 2.00000
9 -12.5843 2.00000
10 -11.3930 2.00000
11 -11.2076 2.00000
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14 -10.2392 2.00000
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21 -7.6137 2.00000
22 -7.1366 2.00000
23 -6.8437 2.00000
24 -6.6038 2.00000
25 -6.4632 2.00000
26 -6.2240 2.00000
27 -6.0410 2.00000
28 -5.7194 2.00000
29 -2.9154 1.03395
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35 1.3083 -0.00000
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38 1.8490 -0.00000
39 1.9552 -0.00000
40 2.1167 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4483 2.00000
3 -24.2683 2.00000
4 -24.1921 2.00000
5 -16.6883 2.00000
6 -16.1122 2.00000
7 -16.0052 2.00000
8 -15.8952 2.00000
9 -12.5846 2.00000
10 -11.3938 2.00000
11 -11.2085 2.00000
12 -11.2002 2.00000
13 -10.3532 2.00000
14 -10.2404 2.00000
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21 -7.6121 2.00000
22 -7.1392 2.00000
23 -6.8451 2.00000
24 -6.6045 2.00000
25 -6.4618 2.00000
26 -6.2231 2.00000
27 -6.0413 2.00000
28 -5.7169 2.00000
29 -2.9137 1.01996
30 0.1270 -0.00000
31 0.2470 -0.00000
32 0.6012 -0.00000
33 0.7358 -0.00000
34 1.0685 -0.00000
35 1.4196 -0.00000
36 1.5238 -0.00000
37 1.7416 -0.00000
38 1.7806 -0.00000
39 1.9342 -0.00000
40 2.1281 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.4483 2.00000
3 -24.2683 2.00000
4 -24.1922 2.00000
5 -16.6877 2.00000
6 -16.1117 2.00000
7 -16.0052 2.00000
8 -15.8966 2.00000
9 -12.5836 2.00000
10 -11.3923 2.00000
11 -11.2088 2.00000
12 -11.1997 2.00000
13 -10.3563 2.00000
14 -10.2411 2.00000
15 -10.1097 2.00000
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18 -9.7951 2.00000
19 -9.6991 2.00000
20 -9.6138 2.00000
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23 -6.8433 2.00000
24 -6.6044 2.00000
25 -6.4653 2.00000
26 -6.2256 2.00000
27 -6.0409 2.00000
28 -5.7191 2.00000
29 -2.9087 0.97782
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33 0.6780 -0.00000
34 1.0927 -0.00000
35 1.4067 -0.00000
36 1.6245 -0.00000
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40 2.1820 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4480 2.00000
3 -24.2679 2.00000
4 -24.1918 2.00000
5 -16.6875 2.00000
6 -16.1117 2.00000
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20 -9.6132 2.00000
21 -7.6134 2.00000
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24 -6.6037 2.00000
25 -6.4625 2.00000
26 -6.2221 2.00000
27 -6.0404 2.00000
28 -5.7180 2.00000
29 -2.9143 1.02516
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38 2.0734 -0.00000
39 2.2621 -0.00000
40 2.3083 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.000
27.365 38.194 -0.007 -0.004 0.000 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.001 0.000 8.109 0.001 0.001
-0.003 -0.004 0.001 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
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0.000 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.870 -6.839 -0.007 0.097 -0.070 -0.004 -0.042 0.025
-6.839 3.819 0.043 -0.044 0.041 -0.007 0.021 -0.014
-0.007 0.043 5.796 0.067 0.234 -1.900 -0.036 -0.103
0.097 -0.044 0.067 5.884 0.326 -0.036 -1.932 -0.139
-0.070 0.041 0.234 0.326 5.939 -0.103 -0.139 -1.931
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0.025 -0.014 -0.103 -0.139 -1.931 0.041 0.055 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.15298 350.76602 617.49154 -179.24743 75.21786 -46.06221
Hartree 1510.53239 1166.23695 1345.42785 -128.89425 44.88156 -45.57571
E(xc) -233.50907 -233.63815 -233.57702 -0.01049 0.16357 0.05110
Local -2954.20685 -2147.02349 -2582.75769 303.48933 -114.39300 93.60083
n-local -115.59898 -119.77452 -117.58160 -1.28441 0.70748 0.09293
augment 21.75975 22.79810 22.07620 0.34666 -0.42730 -0.12517
Kinetic 928.86225 944.40987 933.05640 5.51686 -6.06334 -2.01604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7599881 -3.9776878 -3.6167866 -0.0837396 0.0868369 -0.0342655
in kB -6.0241676 -6.3729613 -5.7947335 -0.1341656 0.1391281 -0.0548994
external PRESSURE = -6.0639541 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.135E+02 0.193E+02 0.418E+01 -.137E+02 -.172E+02 -.303E+01 0.215E+00 -.206E+01 -.113E+01 0.219E-02 0.559E-03 0.233E-02
-.119E+03 -.199E+03 -.432E+02 0.137E+03 0.211E+03 0.692E+02 -.183E+02 -.114E+02 -.260E+02 0.156E-01 -.175E-01 0.201E-02
-.300E+01 0.168E+03 -.191E+03 -.355E+01 -.200E+03 0.198E+03 0.655E+01 0.319E+02 -.741E+01 -.113E-01 0.639E-02 0.111E-02
0.331E+02 0.165E+03 0.180E+03 -.551E+02 -.175E+03 -.202E+03 0.221E+02 0.105E+02 0.219E+02 -.590E-02 0.264E-02 0.639E-02
0.191E+03 0.976E+02 0.137E+03 -.198E+03 -.116E+03 -.167E+03 0.694E+01 0.185E+02 0.297E+02 -.415E-03 0.958E-02 -.486E-02
-.533E+00 -.156E+03 0.160E+03 -.467E+00 0.160E+03 -.166E+03 0.100E+01 -.391E+01 0.571E+01 0.515E-02 -.459E-02 0.133E-02
-.830E+02 -.847E+02 -.186E+03 0.858E+02 0.891E+02 0.190E+03 -.289E+01 -.436E+01 -.479E+01 -.255E-02 -.576E-02 -.306E-02
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0.190E+03 -.503E+02 -.853E+02 -.195E+03 0.525E+02 0.893E+02 0.522E+01 -.215E+01 -.395E+01 -.138E-02 -.664E-03 -.894E-03
-.198E+02 -.751E+02 0.894E+01 0.215E+02 0.804E+02 -.811E+01 -.169E+01 -.538E+01 -.829E+00 0.110E-02 0.918E-03 0.240E-03
0.604E+02 -.288E+02 0.416E+02 -.658E+02 0.288E+02 -.430E+02 0.542E+01 -.475E-01 0.145E+01 -.151E-02 -.572E-03 -.434E-03
-.358E+02 -.130E+01 0.692E+02 0.387E+02 -.863E+00 -.734E+02 -.296E+01 0.218E+01 0.420E+01 0.113E-02 -.119E-02 -.392E-03
0.283E+02 -.603E+02 -.424E+02 -.318E+02 0.646E+02 0.435E+02 0.347E+01 -.430E+01 -.106E+01 0.726E-04 -.128E-02 -.422E-03
-.701E+02 -.346E+02 -.118E+02 0.750E+02 0.368E+02 0.997E+01 -.490E+01 -.214E+01 0.185E+01 -.883E-03 -.103E-02 -.524E-04
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-.643E+02 -.277E+02 0.321E+02 0.677E+02 0.318E+02 -.340E+02 -.333E+01 -.413E+01 0.188E+01 0.166E-03 0.487E-03 -.515E-03
-.292E+02 0.629E+02 0.434E+02 0.298E+02 -.675E+02 -.468E+02 -.623E+00 0.463E+01 0.333E+01 0.313E-03 0.173E-03 -.114E-02
-.460E+02 0.378E+02 -.502E+02 0.475E+02 -.392E+02 0.555E+02 -.148E+01 0.137E+01 -.530E+01 0.328E-03 0.822E-03 0.467E-03
0.174E+02 -.615E+02 -.435E+02 -.158E+02 0.661E+02 0.462E+02 -.164E+01 -.455E+01 -.274E+01 0.664E-05 -.100E-03 0.114E-03
0.439E+02 0.402E+02 -.527E+02 -.455E+02 -.440E+02 0.565E+02 0.162E+01 0.387E+01 -.375E+01 -.325E-03 -.687E-04 -.877E-04
0.672E+02 -.217E+02 0.273E+02 -.717E+02 0.231E+02 -.305E+02 0.444E+01 -.141E+01 0.321E+01 -.172E-03 -.887E-04 -.234E-03
0.226E+02 0.477E+02 0.170E+02 -.227E+02 -.477E+02 -.170E+02 0.634E-01 -.140E-01 0.260E-01 -.377E-03 0.426E-03 -.855E-03
-----------------------------------------------------------------------------------------------
-.114E+02 -.325E+02 -.112E+02 0.107E-13 0.711E-13 -.639E-13 0.114E+02 0.325E+02 0.112E+02 0.198E-02 -.603E-02 -.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09394 6.40630 4.84640 0.044980 0.033374 0.023890
5.69302 7.90319 4.52045 -0.033164 0.002480 -0.009358
5.50761 6.09158 6.39675 -0.013034 -0.009838 -0.010743
5.74008 5.25385 3.83685 -0.002384 -0.012315 -0.014502
3.49356 6.27742 4.55028 0.021960 -0.007243 -0.019058
5.47035 8.63042 3.30664 0.008591 -0.011502 0.014504
6.06964 7.00126 7.34665 -0.031423 -0.041987 -0.049466
7.12292 4.86596 3.90971 -0.000807 -0.004037 0.006992
2.48096 6.81594 5.40118 -0.008818 0.003204 0.020468
5.79965 9.66678 3.47000 -0.022082 -0.023727 -0.006879
4.40304 8.63173 3.02789 0.040101 0.000706 0.006799
6.05581 8.19255 2.48089 -0.022773 0.021349 -0.006892
5.38373 7.83764 7.54985 -0.006523 0.029107 0.023654
7.02455 7.41025 6.98506 0.030205 0.022376 0.006522
6.23975 6.44253 8.27629 0.009161 -0.010477 0.030674
7.76640 5.68012 3.54243 -0.010770 0.008170 -0.010938
7.24313 3.98300 3.26839 0.003411 0.002345 -0.008824
7.40750 4.60699 4.94087 -0.003046 -0.003126 0.000990
2.82301 7.71610 5.94107 -0.026730 -0.008984 -0.009667
2.16416 6.05847 6.13636 0.007093 0.024498 -0.003462
1.61832 7.09086 4.77617 0.015030 -0.008752 0.006564
4.78258 3.73469 3.60568 0.001021 -0.005623 0.008732
-----------------------------------------------------------------------------------
total drift: -0.001773 0.015836 -0.003465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0689623192 eV
energy without entropy= -116.0125855035 energy(sigma->0) = -116.05017005
d Force = 0.2028149E-03[-0.612E-05, 0.412E-03] d Energy = 0.2519984E-03-0.492E-04
d Force =-0.5260413E+00[-0.518E+00,-0.534E+00] d Ewald =-0.5260417E+00 0.440E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1990116E-03 (-0.8374038E-03)
number of electron 57.0000106 magnetization
augmentation part 3.0691400 magnetization
free energy = -0.116069161897E+03 energy without entropy= -0.116012785089E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1732914E-04 (-0.2259355E-04)
number of electron 57.0000106 magnetization
augmentation part 3.0693797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9040
0.9040
free energy = -0.116069179226E+03 energy without entropy= -0.116012802416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 207( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.2660246E-05 (-0.8294308E-06)
number of electron 57.0000106 magnetization
augmentation part 3.0693797 magnetization
free energy = -0.116069176566E+03 energy without entropy= -0.116012799774E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5974 2 -79.7808 3 -79.7719 4 -80.2512 5 -79.7176
6 -58.8674 7 -58.8930 8 -58.9660 9 -58.9325 10 -41.0952
11 -41.1197 12 -41.1393 13 -41.1489 14 -41.1235 15 -41.1514
16 -41.3125 17 -41.1997 18 -41.2042 19 -41.2567 20 -41.1033
21 -41.1782 22 -39.1502
E-fermi : -2.9106 XC(G=0): -2.5391 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2229 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2233 2.00000
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3 -24.2665 2.00000
4 -24.1998 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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28 -5.7183 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.000
27.365 38.195 -0.007 -0.004 0.000 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.000 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.877 -6.844 -0.001 0.104 -0.064 -0.006 -0.044 0.022
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0.104 -0.048 0.062 5.891 0.328 -0.034 -1.935 -0.140
-0.064 0.037 0.236 0.328 5.935 -0.104 -0.139 -1.929
-0.006 -0.005 -1.902 -0.034 -0.104 0.647 0.015 0.042
-0.044 0.022 -0.034 -1.935 -0.139 0.015 0.660 0.055
0.022 -0.012 -0.104 -0.140 -1.929 0.042 0.055 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.05963 350.87530 617.74627 -179.00272 74.91329 -46.01199
Hartree 1510.70919 1166.27736 1345.49128 -128.83860 44.74566 -45.64767
E(xc) -233.51051 -233.63969 -233.57848 -0.01019 0.16371 0.05121
Local -2954.32366 -2147.15596 -2583.04113 303.22197 -113.96537 93.64440
n-local -115.61065 -119.77229 -117.56947 -1.28012 0.69606 0.09136
augment 21.76272 22.80002 22.07676 0.34524 -0.42615 -0.12508
Kinetic 928.91007 944.42186 933.05050 5.49369 -6.04559 -2.01633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7556706 -3.9458723 -3.5767383 -0.0707199 0.0816141 -0.0141028
in kB -6.0172504 -6.3219872 -5.7305690 -0.1133057 0.1307603 -0.0225953
external PRESSURE = -6.0232688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.135E+02 0.193E+02 0.419E+01 -.137E+02 -.172E+02 -.304E+01 0.205E+00 -.208E+01 -.115E+01 0.178E-02 0.902E-03 0.143E-02
-.119E+03 -.199E+03 -.432E+02 0.137E+03 0.211E+03 0.692E+02 -.183E+02 -.114E+02 -.260E+02 0.705E-02 0.918E-02 0.688E-02
-.291E+01 0.168E+03 -.191E+03 -.370E+01 -.200E+03 0.198E+03 0.657E+01 0.319E+02 -.740E+01 0.152E-01 0.222E-02 0.999E-02
0.331E+02 0.165E+03 0.180E+03 -.552E+02 -.175E+03 -.202E+03 0.221E+02 0.105E+02 0.219E+02 0.436E-02 0.760E-02 -.152E-03
0.191E+03 0.975E+02 0.137E+03 -.198E+03 -.116E+03 -.167E+03 0.694E+01 0.185E+02 0.297E+02 -.495E-02 -.189E-02 0.131E-01
-.563E+00 -.156E+03 0.160E+03 -.436E+00 0.160E+03 -.166E+03 0.100E+01 -.392E+01 0.572E+01 0.546E-03 0.133E-02 -.838E-03
-.831E+02 -.847E+02 -.186E+03 0.859E+02 0.891E+02 0.191E+03 -.289E+01 -.436E+01 -.478E+01 0.278E-02 0.475E-02 0.321E-02
-.188E+03 0.107E+03 0.440E+02 0.195E+03 -.109E+03 -.438E+02 -.698E+01 0.254E+01 -.232E+00 0.815E-03 -.113E-02 0.232E-02
0.190E+03 -.503E+02 -.852E+02 -.195E+03 0.524E+02 0.892E+02 0.522E+01 -.214E+01 -.396E+01 0.255E-02 -.728E-03 -.164E-03
-.198E+02 -.751E+02 0.894E+01 0.215E+02 0.805E+02 -.812E+01 -.169E+01 -.539E+01 -.828E+00 0.233E-03 0.327E-03 -.202E-03
0.604E+02 -.288E+02 0.416E+02 -.658E+02 0.288E+02 -.430E+02 0.542E+01 -.466E-01 0.145E+01 -.330E-03 0.668E-03 -.396E-03
-.358E+02 -.131E+01 0.692E+02 0.387E+02 -.853E+00 -.734E+02 -.296E+01 0.218E+01 0.421E+01 0.139E-03 -.115E-03 -.579E-03
0.283E+02 -.602E+02 -.425E+02 -.317E+02 0.646E+02 0.435E+02 0.346E+01 -.430E+01 -.107E+01 0.139E-02 -.956E-03 -.563E-03
-.700E+02 -.346E+02 -.118E+02 0.749E+02 0.368E+02 0.100E+02 -.489E+01 -.214E+01 0.184E+01 -.150E-02 -.178E-03 0.106E-02
-.196E+02 0.242E+02 -.711E+02 0.204E+02 -.271E+02 0.760E+02 -.884E+00 0.289E+01 -.483E+01 -.202E-03 0.159E-02 -.127E-02
-.643E+02 -.277E+02 0.321E+02 0.676E+02 0.318E+02 -.340E+02 -.333E+01 -.412E+01 0.188E+01 0.319E-03 -.428E-03 0.323E-03
-.292E+02 0.629E+02 0.435E+02 0.298E+02 -.675E+02 -.468E+02 -.624E+00 0.463E+01 0.333E+01 -.873E-04 -.488E-03 0.648E-03
-.460E+02 0.378E+02 -.502E+02 0.475E+02 -.392E+02 0.555E+02 -.148E+01 0.138E+01 -.530E+01 -.251E-03 0.313E-03 0.613E-03
0.174E+02 -.616E+02 -.434E+02 -.158E+02 0.661E+02 0.462E+02 -.164E+01 -.456E+01 -.274E+01 0.986E-03 0.358E-04 0.105E-02
0.438E+02 0.402E+02 -.528E+02 -.455E+02 -.441E+02 0.565E+02 0.162E+01 0.388E+01 -.376E+01 -.562E-03 -.797E-03 0.657E-03
0.673E+02 -.217E+02 0.273E+02 -.717E+02 0.231E+02 -.305E+02 0.444E+01 -.141E+01 0.321E+01 -.301E-03 0.567E-03 -.124E-03
0.226E+02 0.477E+02 0.170E+02 -.227E+02 -.477E+02 -.170E+02 0.634E-01 -.140E-01 0.260E-01 -.719E-05 -.189E-03 -.903E-03
-----------------------------------------------------------------------------------------------
-.115E+02 -.325E+02 -.112E+02 0.355E-13 0.711E-13 -.924E-13 0.114E+02 0.325E+02 0.112E+02 0.300E-01 0.226E-01 0.361E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09429 6.40665 4.84676 0.025536 0.016671 0.003720
5.69301 7.90297 4.52030 -0.017201 0.003397 -0.004313
5.50711 6.09153 6.39668 -0.018715 -0.011149 -0.004787
5.73997 5.25362 3.83696 -0.006440 -0.006911 -0.005305
3.49373 6.27764 4.54994 0.018218 0.003232 -0.011062
5.47054 8.63031 3.30690 0.005370 -0.012374 0.010124
6.06928 7.00062 7.34619 -0.014606 -0.025084 -0.023509
7.12288 4.86622 3.90950 0.004576 -0.002337 0.000347
2.48065 6.81599 5.40129 0.005123 0.006946 0.000814
5.79938 9.66661 3.47011 -0.018702 -0.017895 -0.003980
4.40343 8.63142 3.02790 0.035036 0.000620 0.006598
6.05580 8.19279 2.48110 -0.017288 0.018052 -0.010601
5.38377 7.83772 7.55040 -0.001323 0.017299 0.018540
7.02464 7.41022 6.98475 0.016580 0.014129 0.009202
6.24001 6.44208 8.27652 0.005770 -0.005222 0.014909
7.76623 5.68079 3.54241 -0.013657 0.005394 -0.009749
7.24342 3.98353 3.26769 0.003104 0.004735 -0.007243
7.40781 4.60688 4.94042 -0.002656 -0.003421 0.002561
2.82235 7.71653 5.94036 -0.024713 -0.004778 -0.006689
2.16480 6.05900 6.13654 0.002314 0.013432 0.005814
1.61805 7.09027 4.77612 0.012384 -0.009396 0.005813
4.78256 3.73426 3.60702 0.001290 -0.005340 0.008796
-----------------------------------------------------------------------------------
total drift: -0.002516 0.014843 -0.001801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0691765659 eV
energy without entropy= -116.0127997742 energy(sigma->0) = -116.05038430
d Force = 0.2098170E-03[ 0.169E-03, 0.251E-03] d Energy = 0.2142467E-03-0.443E-05
d Force =-0.2706591E+00[-0.271E+00,-0.271E+00] d Ewald =-0.2706591E+00-0.397E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000214 1 .order -0.000210 -0.000251 -0.000169
(g-gl).g = 0.395E-03 g.g = 0.111E-02 gl.gl = 0.137E-02
g(Force) = 0.111E-02 g(Stress)= 0.000E+00 ortho =-0.144E-04
gamma = 0.28907
trial = 0.22699
opt step = 0.69717 (harmonic = 0.69717) maximal distance =0.00410922
next E = -116.069347 (d E = -0.00038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7820410E-04 (-0.3482820E-02)
number of electron 57.0000109 magnetization
augmentation part 3.0692269 magnetization
free energy = -0.116069257430E+03 energy without entropy= -0.116012880651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6205664E-04 (-0.8379275E-04)
number of electron 57.0000110 magnetization
augmentation part 3.0696174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
0.9403
free energy = -0.116069319487E+03 energy without entropy= -0.116012942692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1036319E-04 (-0.3142049E-05)
number of electron 57.0000109 magnetization
augmentation part 3.0695232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
0.9241 2.1855
free energy = -0.116069309124E+03 energy without entropy= -0.116012932360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 208( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.2967668E-06 (-0.4306985E-05)
number of electron 57.0000109 magnetization
augmentation part 3.0695232 magnetization
free energy = -0.116069308827E+03 energy without entropy= -0.116012932060E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5961 2 -79.7849 3 -79.7798 4 -80.2485 5 -79.7119
6 -58.8665 7 -58.9026 8 -58.9651 9 -58.9281 10 -41.0991
11 -41.1210 12 -41.1429 13 -41.1418 14 -41.1154 15 -41.1418
16 -41.3079 17 -41.1967 18 -41.2049 19 -41.2600 20 -41.1138
21 -41.1795 22 -39.1475
E-fermi : -2.9079 XC(G=0): -2.5396 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2252 2.00000
2 -24.4501 2.00000
3 -24.2620 2.00000
4 -24.2114 2.00000
5 -16.6873 2.00000
6 -16.1126 2.00000
7 -16.0080 2.00000
8 -15.8938 2.00000
9 -12.5877 2.00000
10 -11.3970 2.00000
11 -11.2192 2.00000
12 -11.1948 2.00000
13 -10.3520 2.00000
14 -10.2391 2.00000
15 -10.1179 2.00000
16 -10.0705 2.00000
17 -10.0203 2.00000
18 -9.7962 2.00000
19 -9.6881 2.00000
20 -9.6177 2.00000
21 -7.6091 2.00000
22 -7.1392 2.00000
23 -6.8420 2.00000
24 -6.6095 2.00000
25 -6.4630 2.00000
26 -6.2299 2.00000
27 -6.0410 2.00000
28 -5.7179 2.00000
29 -2.9040 0.96743
30 -0.2349 -0.00000
31 0.7035 -0.00000
32 0.8540 -0.00000
33 1.0090 -0.00000
34 1.0580 -0.00000
35 1.1865 -0.00000
36 1.2694 -0.00000
37 1.8627 -0.00000
38 1.8818 -0.00000
39 2.0670 -0.00000
40 2.1331 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4506 2.00000
3 -24.2625 2.00000
4 -24.2119 2.00000
5 -16.6869 2.00000
6 -16.1125 2.00000
7 -16.0083 2.00000
8 -15.8955 2.00000
9 -12.5871 2.00000
10 -11.3966 2.00000
11 -11.2196 2.00000
12 -11.1945 2.00000
13 -10.3543 2.00000
14 -10.2398 2.00000
15 -10.1190 2.00000
16 -10.0702 2.00000
17 -10.0193 2.00000
18 -9.7964 2.00000
19 -9.6920 2.00000
20 -9.6180 2.00000
21 -7.6116 2.00000
22 -7.1368 2.00000
23 -6.8420 2.00000
24 -6.6102 2.00000
25 -6.4652 2.00000
26 -6.2305 2.00000
27 -6.0415 2.00000
28 -5.7210 2.00000
29 -2.9058 0.98256
30 0.0043 -0.00000
31 0.2316 -0.00000
32 0.7869 -0.00000
33 1.0778 -0.00000
34 1.3402 -0.00000
35 1.3674 -0.00000
36 1.4227 -0.00000
37 1.6080 -0.00000
38 1.6391 -0.00000
39 1.8101 -0.00000
40 2.1586 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2256 2.00000
2 -24.4506 2.00000
3 -24.2625 2.00000
4 -24.2119 2.00000
5 -16.6874 2.00000
6 -16.1130 2.00000
7 -16.0083 2.00000
8 -15.8941 2.00000
9 -12.5880 2.00000
10 -11.3977 2.00000
11 -11.2196 2.00000
12 -11.1952 2.00000
13 -10.3511 2.00000
14 -10.2388 2.00000
15 -10.1208 2.00000
16 -10.0711 2.00000
17 -10.0206 2.00000
18 -9.7972 2.00000
19 -9.6887 2.00000
20 -9.6182 2.00000
21 -7.6097 2.00000
22 -7.1404 2.00000
23 -6.8435 2.00000
24 -6.6105 2.00000
25 -6.4616 2.00000
26 -6.2284 2.00000
27 -6.0419 2.00000
28 -5.7188 2.00000
29 -2.9109 1.02525
30 -0.0857 -0.00000
31 0.3491 -0.00000
32 0.8601 -0.00000
33 0.9328 -0.00000
34 1.1946 -0.00000
35 1.2020 -0.00000
36 1.4653 -0.00000
37 1.5903 -0.00000
38 1.6968 -0.00000
39 1.9927 -0.00000
40 2.2853 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2256 2.00000
2 -24.4505 2.00000
3 -24.2625 2.00000
4 -24.2120 2.00000
5 -16.6874 2.00000
6 -16.1125 2.00000
7 -16.0090 2.00000
8 -15.8941 2.00000
9 -12.5874 2.00000
10 -11.3974 2.00000
11 -11.2213 2.00000
12 -11.1954 2.00000
13 -10.3523 2.00000
14 -10.2409 2.00000
15 -10.1155 2.00000
16 -10.0716 2.00000
17 -10.0207 2.00000
18 -9.7968 2.00000
19 -9.6885 2.00000
20 -9.6186 2.00000
21 -7.6099 2.00000
22 -7.1397 2.00000
23 -6.8433 2.00000
24 -6.6107 2.00000
25 -6.4642 2.00000
26 -6.2298 2.00000
27 -6.0422 2.00000
28 -5.7185 2.00000
29 -2.9041 0.96791
30 -0.0171 -0.00000
31 0.1404 -0.00000
32 0.8614 -0.00000
33 1.1820 -0.00000
34 1.2149 -0.00000
35 1.3403 -0.00000
36 1.4356 -0.00000
37 1.4903 -0.00000
38 1.7193 -0.00000
39 1.8097 -0.00000
40 2.1961 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2256 2.00000
2 -24.4506 2.00000
3 -24.2625 2.00000
4 -24.2119 2.00000
5 -16.6867 2.00000
6 -16.1127 2.00000
7 -16.0083 2.00000
8 -15.8955 2.00000
9 -12.5871 2.00000
10 -11.3969 2.00000
11 -11.2196 2.00000
12 -11.1944 2.00000
13 -10.3530 2.00000
14 -10.2388 2.00000
15 -10.1212 2.00000
16 -10.0701 2.00000
17 -10.0191 2.00000
18 -9.7968 2.00000
19 -9.6921 2.00000
20 -9.6179 2.00000
21 -7.6113 2.00000
22 -7.1376 2.00000
23 -6.8423 2.00000
24 -6.6101 2.00000
25 -6.4633 2.00000
26 -6.2279 2.00000
27 -6.0418 2.00000
28 -5.7208 2.00000
29 -2.9119 1.03397
30 0.1795 -0.00000
31 0.2915 -0.00000
32 0.5794 -0.00000
33 0.7923 -0.00000
34 1.1027 -0.00000
35 1.3078 -0.00000
36 1.4492 -0.00000
37 1.5913 -0.00000
38 1.8507 -0.00000
39 1.9546 -0.00000
40 2.1177 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2256 2.00000
2 -24.4505 2.00000
3 -24.2625 2.00000
4 -24.2119 2.00000
5 -16.6872 2.00000
6 -16.1126 2.00000
7 -16.0090 2.00000
8 -15.8941 2.00000
9 -12.5874 2.00000
10 -11.3977 2.00000
11 -11.2211 2.00000
12 -11.1952 2.00000
13 -10.3510 2.00000
14 -10.2400 2.00000
15 -10.1180 2.00000
16 -10.0715 2.00000
17 -10.0206 2.00000
18 -9.7975 2.00000
19 -9.6885 2.00000
20 -9.6181 2.00000
21 -7.6098 2.00000
22 -7.1401 2.00000
23 -6.8436 2.00000
24 -6.6108 2.00000
25 -6.4619 2.00000
26 -6.2270 2.00000
27 -6.0421 2.00000
28 -5.7184 2.00000
29 -2.9103 1.01998
30 0.1249 -0.00000
31 0.2484 -0.00000
32 0.5999 -0.00000
33 0.7368 -0.00000
34 1.0695 -0.00000
35 1.4210 -0.00000
36 1.5223 -0.00000
37 1.7426 -0.00000
38 1.7817 -0.00000
39 1.9327 -0.00000
40 2.1301 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.4505 2.00000
3 -24.2624 2.00000
4 -24.2119 2.00000
5 -16.6866 2.00000
6 -16.1121 2.00000
7 -16.0090 2.00000
8 -15.8955 2.00000
9 -12.5864 2.00000
10 -11.3962 2.00000
11 -11.2213 2.00000
12 -11.1948 2.00000
13 -10.3541 2.00000
14 -10.2409 2.00000
15 -10.1161 2.00000
16 -10.0706 2.00000
17 -10.0194 2.00000
18 -9.7966 2.00000
19 -9.6919 2.00000
20 -9.6182 2.00000
21 -7.6115 2.00000
22 -7.1365 2.00000
23 -6.8419 2.00000
24 -6.6108 2.00000
25 -6.4654 2.00000
26 -6.2295 2.00000
27 -6.0417 2.00000
28 -5.7205 2.00000
29 -2.9053 0.97777
30 0.2252 -0.00000
31 0.2894 -0.00000
32 0.4801 -0.00000
33 0.6804 -0.00000
34 1.0945 -0.00000
35 1.4079 -0.00000
36 1.6243 -0.00000
37 1.7637 -0.00000
38 1.8240 -0.00000
39 1.9851 -0.00000
40 2.1760 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4502 2.00000
3 -24.2621 2.00000
4 -24.2115 2.00000
5 -16.6864 2.00000
6 -16.1122 2.00000
7 -16.0088 2.00000
8 -15.8953 2.00000
9 -12.5862 2.00000
10 -11.3962 2.00000
11 -11.2208 2.00000
12 -11.1943 2.00000
13 -10.3525 2.00000
14 -10.2398 2.00000
15 -10.1179 2.00000
16 -10.0703 2.00000
17 -10.0188 2.00000
18 -9.7967 2.00000
19 -9.6915 2.00000
20 -9.6177 2.00000
21 -7.6110 2.00000
22 -7.1364 2.00000
23 -6.8419 2.00000
24 -6.6100 2.00000
25 -6.4626 2.00000
26 -6.2260 2.00000
27 -6.0412 2.00000
28 -5.7194 2.00000
29 -2.9109 1.02514
30 0.3984 -0.00000
31 0.4095 -0.00000
32 0.4963 -0.00000
33 0.6977 -0.00000
34 0.8961 -0.00000
35 0.9619 -0.00000
36 1.2128 -0.00000
37 1.3549 -0.00000
38 2.0772 -0.00000
39 2.2644 -0.00000
40 2.3030 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.889 -6.851 0.012 0.117 -0.055 -0.011 -0.049 0.019
-6.851 3.826 0.032 -0.056 0.032 -0.003 0.025 -0.010
0.012 0.032 5.811 0.050 0.242 -1.906 -0.030 -0.107
0.117 -0.056 0.050 5.904 0.331 -0.030 -1.939 -0.141
-0.055 0.032 0.242 0.331 5.926 -0.107 -0.140 -1.926
-0.011 -0.003 -1.906 -0.030 -0.107 0.649 0.013 0.043
-0.049 0.025 -0.030 -1.939 -0.140 0.013 0.662 0.055
0.019 -0.010 -0.107 -0.141 -1.926 0.043 0.055 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.86585 351.10134 618.27421 -178.49579 74.28080 -45.90848
Hartree 1511.03000 1166.34393 1345.56818 -128.73420 44.48309 -45.79106
E(xc) -233.51462 -233.64395 -233.58302 -0.00950 0.16402 0.05147
Local -2954.55597 -2147.42912 -2583.58090 302.69038 -113.10514 93.73714
n-local -115.62954 -119.76285 -117.54258 -1.26768 0.67034 0.08939
augment 21.76309 22.79905 22.07360 0.34312 -0.42417 -0.12418
Kinetic 928.98228 944.42164 933.01984 5.45349 -6.01254 -2.01229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8113766 -3.9224212 -3.5231402 -0.0201690 0.0564130 0.0419741
in kB -6.1065013 -6.2844144 -5.6446953 -0.0323143 0.0903837 0.0672500
external PRESSURE = -6.0118703 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.135E+02 0.194E+02 0.422E+01 -.137E+02 -.173E+02 -.308E+01 0.173E+00 -.212E+01 -.120E+01 0.567E-02 0.365E-02 0.632E-02
-.119E+03 -.199E+03 -.432E+02 0.137E+03 0.211E+03 0.692E+02 -.182E+02 -.114E+02 -.260E+02 0.757E-03 -.830E-03 0.982E-04
-.264E+01 0.168E+03 -.191E+03 -.401E+01 -.200E+03 0.198E+03 0.665E+01 0.320E+02 -.738E+01 -.588E-02 -.422E-02 -.397E-02
0.333E+02 0.165E+03 0.180E+03 -.554E+02 -.176E+03 -.202E+03 0.222E+02 0.105E+02 0.219E+02 0.930E-03 0.127E-02 0.259E-02
0.191E+03 0.973E+02 0.137E+03 -.198E+03 -.116E+03 -.167E+03 0.694E+01 0.185E+02 0.297E+02 0.469E-02 0.437E-02 0.276E-02
-.637E+00 -.156E+03 0.160E+03 -.370E+00 0.160E+03 -.166E+03 0.999E+00 -.393E+01 0.572E+01 0.180E-02 -.260E-02 0.440E-02
-.832E+02 -.847E+02 -.186E+03 0.861E+02 0.891E+02 0.191E+03 -.288E+01 -.435E+01 -.477E+01 -.345E-02 -.558E-02 -.556E-02
-.188E+03 0.107E+03 0.441E+02 0.195E+03 -.109E+03 -.439E+02 -.697E+01 0.253E+01 -.230E+00 0.185E-02 0.133E-02 0.765E-03
0.190E+03 -.501E+02 -.851E+02 -.195E+03 0.523E+02 0.890E+02 0.522E+01 -.212E+01 -.397E+01 -.407E-02 0.347E-02 0.603E-02
-.198E+02 -.752E+02 0.894E+01 0.215E+02 0.806E+02 -.812E+01 -.168E+01 -.539E+01 -.827E+00 0.610E-04 -.953E-03 0.231E-03
0.604E+02 -.288E+02 0.416E+02 -.658E+02 0.288E+02 -.431E+02 0.542E+01 -.442E-01 0.146E+01 0.921E-03 0.330E-04 0.453E-03
-.358E+02 -.134E+01 0.692E+02 0.388E+02 -.833E+00 -.735E+02 -.296E+01 0.218E+01 0.421E+01 -.126E-03 0.992E-04 0.772E-03
0.282E+02 -.602E+02 -.425E+02 -.316E+02 0.645E+02 0.436E+02 0.344E+01 -.429E+01 -.108E+01 -.123E-02 0.615E-03 -.381E-03
-.700E+02 -.346E+02 -.119E+02 0.748E+02 0.367E+02 0.101E+02 -.487E+01 -.214E+01 0.183E+01 0.972E-03 0.107E-03 -.105E-02
-.196E+02 0.242E+02 -.710E+02 0.205E+02 -.270E+02 0.758E+02 -.888E+00 0.287E+01 -.482E+01 -.166E-03 -.127E-02 0.636E-03
-.643E+02 -.277E+02 0.321E+02 0.676E+02 0.318E+02 -.340E+02 -.333E+01 -.412E+01 0.188E+01 0.146E-03 0.364E-03 0.100E-03
-.292E+02 0.628E+02 0.435E+02 0.298E+02 -.674E+02 -.469E+02 -.627E+00 0.462E+01 0.334E+01 0.141E-03 -.908E-04 -.143E-03
-.461E+02 0.378E+02 -.501E+02 0.475E+02 -.392E+02 0.555E+02 -.149E+01 0.138E+01 -.530E+01 -.476E-04 0.483E-03 0.763E-03
0.174E+02 -.616E+02 -.433E+02 -.158E+02 0.662E+02 0.461E+02 -.163E+01 -.457E+01 -.274E+01 -.255E-04 -.190E-03 0.567E-03
0.438E+02 0.402E+02 -.529E+02 -.454E+02 -.441E+02 0.567E+02 0.162E+01 0.389E+01 -.377E+01 -.272E-03 0.577E-03 0.494E-03
0.673E+02 -.216E+02 0.274E+02 -.717E+02 0.230E+02 -.306E+02 0.445E+01 -.140E+01 0.321E+01 -.224E-03 0.425E-03 0.870E-03
0.226E+02 0.477E+02 0.169E+02 -.227E+02 -.477E+02 -.169E+02 0.635E-01 -.141E-01 0.258E-01 0.846E-04 -.192E-03 -.274E-03
-----------------------------------------------------------------------------------------------
-.116E+02 -.325E+02 -.112E+02 -.639E-13 -.142E-13 -.675E-13 0.116E+02 0.325E+02 0.112E+02 0.254E-02 0.879E-03 0.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09503 6.40737 4.84750 -0.018647 -0.021089 -0.048803
5.69297 7.90251 4.51999 0.003427 0.023555 0.012241
5.50609 6.09143 6.39654 -0.010170 -0.024771 0.015894
5.73974 5.25316 3.83718 -0.008629 0.007676 0.005377
3.49409 6.27809 4.54926 0.009580 0.014877 0.016303
5.47094 8.63007 3.30744 -0.006421 -0.011223 -0.001409
6.06855 6.99929 7.34525 0.020104 0.017717 0.033502
7.12279 4.86676 3.90906 0.013361 -0.002988 -0.010579
2.48001 6.81609 5.40152 0.039748 0.012877 -0.044679
5.79882 9.66627 3.47034 -0.012647 -0.005175 0.000767
4.40424 8.63077 3.02793 0.023981 0.000781 0.005042
6.05578 8.19330 2.48152 -0.006950 0.011291 -0.019988
5.38384 7.83787 7.55153 0.012472 -0.009500 0.007319
7.02484 7.41016 6.98411 -0.015376 -0.003146 0.016942
6.24053 6.44113 8.27699 -0.001858 0.009411 -0.020783
7.76589 5.68216 3.54237 -0.020185 -0.001643 -0.006945
7.24402 3.98463 3.26624 0.001809 0.009188 -0.003480
7.40845 4.60667 4.93948 -0.002831 -0.004925 0.005536
2.82097 7.71741 5.93889 -0.019854 0.004796 -0.000147
2.16611 6.06009 6.13692 -0.008317 -0.011681 0.026436
1.61748 7.08903 4.77602 0.005848 -0.010772 0.003064
4.78252 3.73338 3.60979 0.001554 -0.005255 0.008390
-----------------------------------------------------------------------------------
total drift: 0.006123 0.020856 0.010355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0693088269 eV
energy without entropy= -116.0129320599 energy(sigma->0) = -116.05051657
d Force = 0.1232440E-03[-0.104E-03, 0.350E-03] d Energy = 0.1322610E-03-0.902E-05
d Force =-0.5601966E+00[-0.560E+00,-0.560E+00] d Ewald =-0.5601965E+00-0.606E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 1) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4497240E-05 (-0.1795942E-03)
number of electron 57.0000109 magnetization
augmentation part 3.0694738 magnetization
free energy = -0.116069313621E+03 energy without entropy= -0.116012936837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 209( 2) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2032591E-05 (-0.3184732E-05)
number of electron 57.0000109 magnetization
augmentation part 3.0694738 magnetization
free energy = -0.116069315654E+03 energy without entropy= -0.116012938852E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5961 2 -79.7849 3 -79.7801 4 -80.2482 5 -79.7111
6 -58.8663 7 -58.9010 8 -58.9650 9 -58.9287 10 -41.0982
11 -41.1211 12 -41.1422 13 -41.1449 14 -41.1189 15 -41.1449
16 -41.3080 17 -41.1972 18 -41.2051 19 -41.2590 20 -41.1110
21 -41.1786 22 -39.1476
E-fermi : -2.9080 XC(G=0): -2.5397 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4496 2.00000
3 -24.2624 2.00000
4 -24.2097 2.00000
5 -16.6873 2.00000
6 -16.1128 2.00000
7 -16.0080 2.00000
8 -15.8934 2.00000
9 -12.5874 2.00000
10 -11.3965 2.00000
11 -11.2178 2.00000
12 -11.1953 2.00000
13 -10.3520 2.00000
14 -10.2390 2.00000
15 -10.1174 2.00000
16 -10.0705 2.00000
17 -10.0204 2.00000
18 -9.7958 2.00000
19 -9.6889 2.00000
20 -9.6176 2.00000
21 -7.6093 2.00000
22 -7.1389 2.00000
23 -6.8421 2.00000
24 -6.6097 2.00000
25 -6.4632 2.00000
26 -6.2294 2.00000
27 -6.0412 2.00000
28 -5.7176 2.00000
29 -2.9041 0.96744
30 -0.2349 -0.00000
31 0.7030 -0.00000
32 0.8538 -0.00000
33 1.0090 -0.00000
34 1.0582 -0.00000
35 1.1867 -0.00000
36 1.2690 -0.00000
37 1.8627 -0.00000
38 1.8812 -0.00000
39 2.0670 -0.00000
40 2.1333 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2250 2.00000
2 -24.4500 2.00000
3 -24.2629 2.00000
4 -24.2101 2.00000
5 -16.6869 2.00000
6 -16.1127 2.00000
7 -16.0083 2.00000
8 -15.8952 2.00000
9 -12.5867 2.00000
10 -11.3962 2.00000
11 -11.2183 2.00000
12 -11.1949 2.00000
13 -10.3543 2.00000
14 -10.2397 2.00000
15 -10.1185 2.00000
16 -10.0703 2.00000
17 -10.0194 2.00000
18 -9.7961 2.00000
19 -9.6928 2.00000
20 -9.6179 2.00000
21 -7.6117 2.00000
22 -7.1365 2.00000
23 -6.8420 2.00000
24 -6.6104 2.00000
25 -6.4653 2.00000
26 -6.2301 2.00000
27 -6.0417 2.00000
28 -5.7208 2.00000
29 -2.9059 0.98256
30 0.0043 -0.00000
31 0.2315 -0.00000
32 0.7864 -0.00000
33 1.0776 -0.00000
34 1.3402 -0.00000
35 1.3671 -0.00000
36 1.4225 -0.00000
37 1.6076 -0.00000
38 1.6397 -0.00000
39 1.8099 -0.00000
40 2.1585 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2250 2.00000
2 -24.4500 2.00000
3 -24.2629 2.00000
4 -24.2102 2.00000
5 -16.6874 2.00000
6 -16.1131 2.00000
7 -16.0083 2.00000
8 -15.8937 2.00000
9 -12.5877 2.00000
10 -11.3972 2.00000
11 -11.2183 2.00000
12 -11.1956 2.00000
13 -10.3512 2.00000
14 -10.2387 2.00000
15 -10.1203 2.00000
16 -10.0712 2.00000
17 -10.0208 2.00000
18 -9.7969 2.00000
19 -9.6895 2.00000
20 -9.6180 2.00000
21 -7.6099 2.00000
22 -7.1401 2.00000
23 -6.8435 2.00000
24 -6.6107 2.00000
25 -6.4618 2.00000
26 -6.2280 2.00000
27 -6.0421 2.00000
28 -5.7186 2.00000
29 -2.9109 1.02524
30 -0.0857 -0.00000
31 0.3489 -0.00000
32 0.8595 -0.00000
33 0.9328 -0.00000
34 1.1945 -0.00000
35 1.2022 -0.00000
36 1.4652 -0.00000
37 1.5902 -0.00000
38 1.6970 -0.00000
39 1.9925 -0.00000
40 2.2850 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2250 2.00000
2 -24.4500 2.00000
3 -24.2629 2.00000
4 -24.2102 2.00000
5 -16.6874 2.00000
6 -16.1126 2.00000
7 -16.0090 2.00000
8 -15.8937 2.00000
9 -12.5870 2.00000
10 -11.3969 2.00000
11 -11.2199 2.00000
12 -11.1958 2.00000
13 -10.3524 2.00000
14 -10.2408 2.00000
15 -10.1150 2.00000
16 -10.0717 2.00000
17 -10.0209 2.00000
18 -9.7965 2.00000
19 -9.6892 2.00000
20 -9.6184 2.00000
21 -7.6100 2.00000
22 -7.1394 2.00000
23 -6.8433 2.00000
24 -6.6109 2.00000
25 -6.4644 2.00000
26 -6.2293 2.00000
27 -6.0424 2.00000
28 -5.7183 2.00000
29 -2.9042 0.96792
30 -0.0173 -0.00000
31 0.1405 -0.00000
32 0.8611 -0.00000
33 1.1819 -0.00000
34 1.2146 -0.00000
35 1.3403 -0.00000
36 1.4357 -0.00000
37 1.4901 -0.00000
38 1.7187 -0.00000
39 1.8100 -0.00000
40 2.1961 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2250 2.00000
2 -24.4500 2.00000
3 -24.2629 2.00000
4 -24.2101 2.00000
5 -16.6867 2.00000
6 -16.1128 2.00000
7 -16.0083 2.00000
8 -15.8951 2.00000
9 -12.5868 2.00000
10 -11.3964 2.00000
11 -11.2182 2.00000
12 -11.1948 2.00000
13 -10.3530 2.00000
14 -10.2387 2.00000
15 -10.1207 2.00000
16 -10.0702 2.00000
17 -10.0192 2.00000
18 -9.7964 2.00000
19 -9.6929 2.00000
20 -9.6177 2.00000
21 -7.6114 2.00000
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23 -6.8424 2.00000
24 -6.6103 2.00000
25 -6.4635 2.00000
26 -6.2274 2.00000
27 -6.0420 2.00000
28 -5.7206 2.00000
29 -2.9120 1.03395
30 0.1796 -0.00000
31 0.2913 -0.00000
32 0.5790 -0.00000
33 0.7919 -0.00000
34 1.1027 -0.00000
35 1.3077 -0.00000
36 1.4492 -0.00000
37 1.5912 -0.00000
38 1.8508 -0.00000
39 1.9537 -0.00000
40 2.1176 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2250 2.00000
2 -24.4499 2.00000
3 -24.2629 2.00000
4 -24.2102 2.00000
5 -16.6872 2.00000
6 -16.1127 2.00000
7 -16.0089 2.00000
8 -15.8937 2.00000
9 -12.5871 2.00000
10 -11.3972 2.00000
11 -11.2197 2.00000
12 -11.1956 2.00000
13 -10.3510 2.00000
14 -10.2399 2.00000
15 -10.1175 2.00000
16 -10.0716 2.00000
17 -10.0208 2.00000
18 -9.7972 2.00000
19 -9.6893 2.00000
20 -9.6180 2.00000
21 -7.6099 2.00000
22 -7.1398 2.00000
23 -6.8437 2.00000
24 -6.6110 2.00000
25 -6.4621 2.00000
26 -6.2265 2.00000
27 -6.0423 2.00000
28 -5.7181 2.00000
29 -2.9103 1.01997
30 0.1249 -0.00000
31 0.2483 -0.00000
32 0.5993 -0.00000
33 0.7371 -0.00000
34 1.0692 -0.00000
35 1.4211 -0.00000
36 1.5223 -0.00000
37 1.7424 -0.00000
38 1.7815 -0.00000
39 1.9324 -0.00000
40 2.1300 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2250 2.00000
2 -24.4500 2.00000
3 -24.2628 2.00000
4 -24.2102 2.00000
5 -16.6867 2.00000
6 -16.1122 2.00000
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8 -15.8951 2.00000
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11 -11.2199 2.00000
12 -11.1952 2.00000
13 -10.3542 2.00000
14 -10.2408 2.00000
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18 -9.7962 2.00000
19 -9.6927 2.00000
20 -9.6181 2.00000
21 -7.6117 2.00000
22 -7.1362 2.00000
23 -6.8419 2.00000
24 -6.6110 2.00000
25 -6.4656 2.00000
26 -6.2290 2.00000
27 -6.0419 2.00000
28 -5.7203 2.00000
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36 1.6243 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2247 2.00000
2 -24.4497 2.00000
3 -24.2625 2.00000
4 -24.2098 2.00000
5 -16.6864 2.00000
6 -16.1123 2.00000
7 -16.0088 2.00000
8 -15.8949 2.00000
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14 -10.2397 2.00000
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18 -9.7963 2.00000
19 -9.6922 2.00000
20 -9.6175 2.00000
21 -7.6111 2.00000
22 -7.1361 2.00000
23 -6.8419 2.00000
24 -6.6102 2.00000
25 -6.4628 2.00000
26 -6.2255 2.00000
27 -6.0414 2.00000
28 -5.7192 2.00000
29 -2.9109 1.02513
30 0.3985 -0.00000
31 0.4093 -0.00000
32 0.4960 -0.00000
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34 0.8956 -0.00000
35 0.9619 -0.00000
36 1.2126 -0.00000
37 1.3550 -0.00000
38 2.0769 -0.00000
39 2.2638 -0.00000
40 2.3038 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.884 -6.848 0.008 0.113 -0.057 -0.009 -0.048 0.020
-6.848 3.824 0.034 -0.054 0.033 -0.004 0.024 -0.011
0.008 0.034 5.808 0.053 0.241 -1.905 -0.031 -0.106
0.113 -0.054 0.053 5.900 0.330 -0.031 -1.938 -0.140
-0.057 0.033 0.241 0.330 5.927 -0.106 -0.140 -1.926
-0.009 -0.004 -1.905 -0.031 -0.106 0.649 0.014 0.042
-0.048 0.024 -0.031 -1.938 -0.140 0.014 0.661 0.055
0.020 -0.011 -0.106 -0.140 -1.926 0.042 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.91016 351.04976 618.15361 -178.61156 74.42544 -45.93206
Hartree 1510.95016 1166.33021 1345.55688 -128.75721 44.54143 -45.75509
E(xc) -233.51347 -233.64271 -233.58176 -0.00965 0.16395 0.05145
Local -2954.49389 -2147.36776 -2583.46431 302.81130 -113.30004 93.71196
n-local -115.62398 -119.76455 -117.54943 -1.26974 0.67661 0.08956
augment 21.76326 22.79968 22.07476 0.34373 -0.42473 -0.12428
Kinetic 928.96642 944.42078 933.02594 5.46257 -6.02058 -2.01368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7938167 -3.9270724 -3.5367725 -0.0305488 0.0620918 0.0278529
in kB -6.0783671 -6.2918664 -5.6665367 -0.0489446 0.0994820 0.0446252
external PRESSURE = -6.0122567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.135E+02 0.193E+02 0.422E+01 -.137E+02 -.172E+02 -.307E+01 0.182E+00 -.211E+01 -.118E+01 -.592E-03 0.815E-03 -.649E-03
-.119E+03 -.199E+03 -.432E+02 0.137E+03 0.211E+03 0.692E+02 -.182E+02 -.114E+02 -.260E+02 -.432E-02 -.707E-02 -.684E-02
-.270E+01 0.168E+03 -.191E+03 -.394E+01 -.200E+03 0.198E+03 0.663E+01 0.319E+02 -.739E+01 -.127E-01 0.336E-03 -.636E-02
0.332E+02 0.165E+03 0.180E+03 -.554E+02 -.175E+03 -.202E+03 0.222E+02 0.105E+02 0.219E+02 -.299E-02 -.471E-02 0.552E-04
0.191E+03 0.974E+02 0.137E+03 -.198E+03 -.116E+03 -.167E+03 0.694E+01 0.185E+02 0.297E+02 0.424E-02 0.467E-02 -.955E-02
-.620E+00 -.156E+03 0.160E+03 -.385E+00 0.160E+03 -.166E+03 0.100E+01 -.393E+01 0.572E+01 0.389E-03 -.147E-02 0.588E-03
-.832E+02 -.847E+02 -.186E+03 0.861E+02 0.891E+02 0.191E+03 -.288E+01 -.435E+01 -.477E+01 -.183E-02 -.319E-02 -.160E-02
-.188E+03 0.107E+03 0.441E+02 0.195E+03 -.109E+03 -.438E+02 -.697E+01 0.253E+01 -.231E+00 -.685E-03 0.234E-02 -.189E-02
0.190E+03 -.502E+02 -.851E+02 -.195E+03 0.523E+02 0.891E+02 0.522E+01 -.212E+01 -.396E+01 -.195E-02 0.819E-03 0.145E-02
-.198E+02 -.751E+02 0.894E+01 0.215E+02 0.805E+02 -.812E+01 -.168E+01 -.539E+01 -.827E+00 -.225E-03 -.995E-03 -.551E-04
0.604E+02 -.288E+02 0.416E+02 -.658E+02 0.288E+02 -.431E+02 0.542E+01 -.447E-01 0.146E+01 0.957E-03 -.452E-03 0.360E-03
-.358E+02 -.133E+01 0.692E+02 0.388E+02 -.837E+00 -.735E+02 -.296E+01 0.218E+01 0.421E+01 -.371E-03 0.275E-03 0.809E-03
0.282E+02 -.602E+02 -.425E+02 -.316E+02 0.645E+02 0.436E+02 0.345E+01 -.429E+01 -.107E+01 -.119E-02 0.802E-03 0.429E-03
-.700E+02 -.346E+02 -.119E+02 0.749E+02 0.367E+02 0.101E+02 -.488E+01 -.214E+01 0.183E+01 0.126E-02 0.168E-03 -.769E-03
-.196E+02 0.242E+02 -.711E+02 0.205E+02 -.270E+02 0.759E+02 -.887E+00 0.288E+01 -.482E+01 0.112E-03 -.126E-02 0.114E-02
-.643E+02 -.277E+02 0.321E+02 0.676E+02 0.318E+02 -.340E+02 -.333E+01 -.412E+01 0.188E+01 -.270E-03 0.487E-03 -.275E-03
-.292E+02 0.628E+02 0.435E+02 0.298E+02 -.675E+02 -.468E+02 -.627E+00 0.462E+01 0.334E+01 0.435E-04 0.430E-03 -.738E-03
-.460E+02 0.378E+02 -.501E+02 0.475E+02 -.392E+02 0.555E+02 -.149E+01 0.138E+01 -.530E+01 0.196E-03 0.188E-03 -.756E-04
0.174E+02 -.616E+02 -.434E+02 -.158E+02 0.662E+02 0.461E+02 -.163E+01 -.456E+01 -.274E+01 -.607E-03 -.307E-03 -.513E-03
0.438E+02 0.402E+02 -.529E+02 -.454E+02 -.441E+02 0.566E+02 0.162E+01 0.389E+01 -.377E+01 0.358E-03 0.903E-03 -.369E-03
0.673E+02 -.216E+02 0.274E+02 -.717E+02 0.230E+02 -.306E+02 0.445E+01 -.140E+01 0.321E+01 0.358E-03 -.335E-03 0.448E-03
0.226E+02 0.477E+02 0.169E+02 -.227E+02 -.477E+02 -.170E+02 0.635E-01 -.141E-01 0.257E-01 0.430E-04 0.332E-03 0.838E-04
-----------------------------------------------------------------------------------------------
-.115E+02 -.325E+02 -.112E+02 -.224E-12 0.497E-13 0.249E-13 0.115E+02 0.325E+02 0.112E+02 -.198E-01 -.723E-02 -.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09486 6.40720 4.84733 -0.009038 -0.012345 -0.037284
5.69298 7.90261 4.52006 -0.001282 0.016329 0.008530
5.50632 6.09145 6.39657 -0.015387 -0.020486 0.009883
5.73979 5.25326 3.83713 -0.008384 0.003193 0.004059
3.49401 6.27799 4.54941 0.013049 0.013580 0.007326
5.47085 8.63012 3.30732 -0.003193 -0.011834 0.001853
6.06872 6.99959 7.34546 0.011397 0.006576 0.020164
7.12281 4.86664 3.90916 0.011601 -0.002204 -0.008553
2.48016 6.81607 5.40147 0.031605 0.012086 -0.034316
5.79895 9.66635 3.47029 -0.013554 -0.007401 0.000333
4.40406 8.63092 3.02793 0.026279 0.000693 0.005660
6.05578 8.19318 2.48142 -0.008688 0.012726 -0.017895
5.38382 7.83784 7.55128 0.009913 -0.003839 0.010203
7.02479 7.41017 6.98425 -0.008374 0.000582 0.015416
6.24041 6.44135 8.27688 0.000135 0.006096 -0.012627
7.76597 5.68185 3.54238 -0.018312 0.000404 -0.007357
7.24388 3.98438 3.26657 0.002486 0.008531 -0.004147
7.40830 4.60672 4.93970 -0.002408 -0.004497 0.004831
2.82129 7.71721 5.93922 -0.020984 0.003338 -0.001299
2.16581 6.05984 6.13683 -0.005706 -0.006145 0.022549
1.61761 7.08932 4.77604 0.007010 -0.010324 0.003754
4.78253 3.73359 3.60916 0.001837 -0.005059 0.008916
-----------------------------------------------------------------------------------
total drift: -0.001300 0.015915 0.000811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0693156535 eV
energy without entropy= -116.0129388519 energy(sigma->0) = -116.05052339
d Force = 0.1021720E-04[-0.323E-05, 0.237E-04] d Energy = 0.6826598E-05 0.339E-05
d Force = 0.1278810E+00[ 0.128E+00, 0.128E+00] d Ewald = 0.1278810E+00-0.425E-10
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1231640E-03 (-0.7362865E-03)
number of electron 57.0000110 magnetization
augmentation part 3.0694522 magnetization
free energy = -0.116069436785E+03 energy without entropy= -0.116013059892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1223764E-04 (-0.1565228E-04)
number of electron 57.0000110 magnetization
augmentation part 3.0695908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
0.9671
free energy = -0.116069449023E+03 energy without entropy= -0.116013072134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 210( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.1297540E-05 (-0.5005166E-06)
number of electron 57.0000110 magnetization
augmentation part 3.0695908 magnetization
free energy = -0.116069447725E+03 energy without entropy= -0.116013070871E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5966 2 -79.7879 3 -79.7802 4 -80.2490 5 -79.7124
6 -58.8667 7 -58.8985 8 -58.9657 9 -58.9291 10 -41.0986
11 -41.1245 12 -41.1432 13 -41.1414 14 -41.1164 15 -41.1448
16 -41.3108 17 -41.1987 18 -41.2037 19 -41.2605 20 -41.1051
21 -41.1802 22 -39.1482
E-fermi : -2.9084 XC(G=0): -2.5396 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2258 2.00000
2 -24.4499 2.00000
3 -24.2633 2.00000
4 -24.2122 2.00000
5 -16.6880 2.00000
6 -16.1132 2.00000
7 -16.0085 2.00000
8 -15.8944 2.00000
9 -12.5885 2.00000
10 -11.3977 2.00000
11 -11.2193 2.00000
12 -11.1961 2.00000
13 -10.3527 2.00000
14 -10.2391 2.00000
15 -10.1178 2.00000
16 -10.0698 2.00000
17 -10.0201 2.00000
18 -9.7958 2.00000
19 -9.6889 2.00000
20 -9.6175 2.00000
21 -7.6110 2.00000
22 -7.1394 2.00000
23 -6.8429 2.00000
24 -6.6098 2.00000
25 -6.4643 2.00000
26 -6.2305 2.00000
27 -6.0408 2.00000
28 -5.7179 2.00000
29 -2.9046 0.96745
30 -0.2349 -0.00000
31 0.7033 -0.00000
32 0.8541 -0.00000
33 1.0088 -0.00000
34 1.0584 -0.00000
35 1.1873 -0.00000
36 1.2688 -0.00000
37 1.8628 -0.00000
38 1.8812 -0.00000
39 2.0670 -0.00000
40 2.1334 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2262 2.00000
2 -24.4504 2.00000
3 -24.2638 2.00000
4 -24.2126 2.00000
5 -16.6876 2.00000
6 -16.1131 2.00000
7 -16.0088 2.00000
8 -15.8962 2.00000
9 -12.5879 2.00000
10 -11.3974 2.00000
11 -11.2198 2.00000
12 -11.1958 2.00000
13 -10.3550 2.00000
14 -10.2398 2.00000
15 -10.1188 2.00000
16 -10.0696 2.00000
17 -10.0191 2.00000
18 -9.7960 2.00000
19 -9.6928 2.00000
20 -9.6178 2.00000
21 -7.6134 2.00000
22 -7.1370 2.00000
23 -6.8428 2.00000
24 -6.6105 2.00000
25 -6.4665 2.00000
26 -6.2312 2.00000
27 -6.0413 2.00000
28 -5.7211 2.00000
29 -2.9064 0.98257
30 0.0040 -0.00000
31 0.2320 -0.00000
32 0.7870 -0.00000
33 1.0772 -0.00000
34 1.3407 -0.00000
35 1.3670 -0.00000
36 1.4227 -0.00000
37 1.6074 -0.00000
38 1.6406 -0.00000
39 1.8104 -0.00000
40 2.1586 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2262 2.00000
2 -24.4503 2.00000
3 -24.2637 2.00000
4 -24.2127 2.00000
5 -16.6882 2.00000
6 -16.1136 2.00000
7 -16.0088 2.00000
8 -15.8947 2.00000
9 -12.5888 2.00000
10 -11.3985 2.00000
11 -11.2197 2.00000
12 -11.1965 2.00000
13 -10.3519 2.00000
14 -10.2388 2.00000
15 -10.1207 2.00000
16 -10.0705 2.00000
17 -10.0205 2.00000
18 -9.7968 2.00000
19 -9.6895 2.00000
20 -9.6179 2.00000
21 -7.6116 2.00000
22 -7.1406 2.00000
23 -6.8443 2.00000
24 -6.6108 2.00000
25 -6.4629 2.00000
26 -6.2291 2.00000
27 -6.0417 2.00000
28 -5.7189 2.00000
29 -2.9114 1.02522
30 -0.0857 -0.00000
31 0.3490 -0.00000
32 0.8601 -0.00000
33 0.9326 -0.00000
34 1.1947 -0.00000
35 1.2022 -0.00000
36 1.4654 -0.00000
37 1.5904 -0.00000
38 1.6974 -0.00000
39 1.9928 -0.00000
40 2.2850 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4503 2.00000
3 -24.2638 2.00000
4 -24.2127 2.00000
5 -16.6881 2.00000
6 -16.1130 2.00000
7 -16.0095 2.00000
8 -15.8947 2.00000
9 -12.5881 2.00000
10 -11.3981 2.00000
11 -11.2214 2.00000
12 -11.1967 2.00000
13 -10.3531 2.00000
14 -10.2409 2.00000
15 -10.1154 2.00000
16 -10.0710 2.00000
17 -10.0206 2.00000
18 -9.7964 2.00000
19 -9.6893 2.00000
20 -9.6183 2.00000
21 -7.6117 2.00000
22 -7.1399 2.00000
23 -6.8441 2.00000
24 -6.6110 2.00000
25 -6.4655 2.00000
26 -6.2304 2.00000
27 -6.0420 2.00000
28 -5.7186 2.00000
29 -2.9046 0.96794
30 -0.0170 -0.00000
31 0.1402 -0.00000
32 0.8617 -0.00000
33 1.1820 -0.00000
34 1.2148 -0.00000
35 1.3404 -0.00000
36 1.4358 -0.00000
37 1.4900 -0.00000
38 1.7187 -0.00000
39 1.8102 -0.00000
40 2.1965 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2261 2.00000
2 -24.4503 2.00000
3 -24.2638 2.00000
4 -24.2126 2.00000
5 -16.6875 2.00000
6 -16.1133 2.00000
7 -16.0088 2.00000
8 -15.8961 2.00000
9 -12.5879 2.00000
10 -11.3976 2.00000
11 -11.2197 2.00000
12 -11.1957 2.00000
13 -10.3537 2.00000
14 -10.2388 2.00000
15 -10.1211 2.00000
16 -10.0695 2.00000
17 -10.0189 2.00000
18 -9.7963 2.00000
19 -9.6929 2.00000
20 -9.6176 2.00000
21 -7.6132 2.00000
22 -7.1378 2.00000
23 -6.8431 2.00000
24 -6.6104 2.00000
25 -6.4646 2.00000
26 -6.2285 2.00000
27 -6.0416 2.00000
28 -5.7209 2.00000
29 -2.9124 1.03393
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31 0.2917 -0.00000
32 0.5789 -0.00000
33 0.7925 -0.00000
34 1.1032 -0.00000
35 1.3082 -0.00000
36 1.4491 -0.00000
37 1.5913 -0.00000
38 1.8510 -0.00000
39 1.9539 -0.00000
40 2.1180 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2262 2.00000
2 -24.4503 2.00000
3 -24.2637 2.00000
4 -24.2126 2.00000
5 -16.6879 2.00000
6 -16.1132 2.00000
7 -16.0095 2.00000
8 -15.8947 2.00000
9 -12.5882 2.00000
10 -11.3984 2.00000
11 -11.2212 2.00000
12 -11.1965 2.00000
13 -10.3517 2.00000
14 -10.2400 2.00000
15 -10.1179 2.00000
16 -10.0709 2.00000
17 -10.0205 2.00000
18 -9.7971 2.00000
19 -9.6893 2.00000
20 -9.6179 2.00000
21 -7.6116 2.00000
22 -7.1403 2.00000
23 -6.8445 2.00000
24 -6.6112 2.00000
25 -6.4632 2.00000
26 -6.2276 2.00000
27 -6.0419 2.00000
28 -5.7184 2.00000
29 -2.9108 1.01996
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31 0.2481 -0.00000
32 0.5991 -0.00000
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34 1.0700 -0.00000
35 1.4210 -0.00000
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37 1.7423 -0.00000
38 1.7816 -0.00000
39 1.9325 -0.00000
40 2.1309 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2262 2.00000
2 -24.4503 2.00000
3 -24.2637 2.00000
4 -24.2127 2.00000
5 -16.6874 2.00000
6 -16.1126 2.00000
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10 -11.3970 2.00000
11 -11.2214 2.00000
12 -11.1961 2.00000
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20 -9.6180 2.00000
21 -7.6134 2.00000
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25 -6.4667 2.00000
26 -6.2301 2.00000
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40 2.1763 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2258 2.00000
2 -24.4500 2.00000
3 -24.2633 2.00000
4 -24.2123 2.00000
5 -16.6871 2.00000
6 -16.1127 2.00000
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8 -15.8959 2.00000
9 -12.5870 2.00000
10 -11.3970 2.00000
11 -11.2209 2.00000
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13 -10.3532 2.00000
14 -10.2398 2.00000
15 -10.1178 2.00000
16 -10.0696 2.00000
17 -10.0186 2.00000
18 -9.7962 2.00000
19 -9.6923 2.00000
20 -9.6174 2.00000
21 -7.6129 2.00000
22 -7.1366 2.00000
23 -6.8427 2.00000
24 -6.6104 2.00000
25 -6.4639 2.00000
26 -6.2266 2.00000
27 -6.0410 2.00000
28 -5.7195 2.00000
29 -2.9114 1.02512
30 0.3984 -0.00000
31 0.4090 -0.00000
32 0.4968 -0.00000
33 0.6973 -0.00000
34 0.8961 -0.00000
35 0.9622 -0.00000
36 1.2128 -0.00000
37 1.3558 -0.00000
38 2.0765 -0.00000
39 2.2641 -0.00000
40 2.3039 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.891 -6.852 0.009 0.110 -0.060 -0.010 -0.047 0.021
-6.852 3.827 0.033 -0.052 0.035 -0.003 0.024 -0.011
0.009 0.033 5.813 0.054 0.240 -1.906 -0.031 -0.106
0.110 -0.052 0.054 5.900 0.329 -0.031 -1.938 -0.140
-0.060 0.035 0.240 0.329 5.930 -0.106 -0.140 -1.927
-0.010 -0.003 -1.906 -0.031 -0.106 0.649 0.014 0.042
-0.047 0.024 -0.031 -1.938 -0.140 0.014 0.661 0.055
0.021 -0.011 -0.106 -0.140 -1.927 0.042 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.95090 351.18251 618.18498 -178.59458 74.26527 -46.08895
Hartree 1511.00069 1166.41622 1345.62755 -128.74418 44.39215 -45.83167
E(xc) -233.51689 -233.64563 -233.58386 -0.00949 0.16349 0.05113
Local -2954.58018 -2147.58052 -2583.56370 302.78528 -112.98255 93.93845
n-local -115.62678 -119.76485 -117.56342 -1.27187 0.67539 0.08246
augment 21.76399 22.79930 22.07577 0.34315 -0.42432 -0.12336
Kinetic 929.00680 944.43760 933.04009 5.46094 -6.01789 -1.99265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7539433 -3.9078354 -3.5350593 -0.0307442 0.0715335 0.0354181
in kB -6.0144828 -6.2610453 -5.6637918 -0.0492577 0.1146094 0.0567461
external PRESSURE = -5.9797733 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.193E+02 0.419E+01 -.136E+02 -.172E+02 -.305E+01 0.196E+00 -.210E+01 -.117E+01 0.212E-02 0.580E-04 -.107E-02
-.119E+03 -.199E+03 -.433E+02 0.137E+03 0.211E+03 0.693E+02 -.182E+02 -.114E+02 -.260E+02 0.386E-02 -.416E-02 0.599E-03
-.262E+01 0.168E+03 -.191E+03 -.407E+01 -.200E+03 0.198E+03 0.666E+01 0.319E+02 -.739E+01 0.157E-01 0.110E-01 -.374E-02
0.332E+02 0.165E+03 0.180E+03 -.553E+02 -.176E+03 -.202E+03 0.222E+02 0.105E+02 0.219E+02 0.850E-02 -.610E-03 -.678E-02
0.191E+03 0.973E+02 0.137E+03 -.198E+03 -.116E+03 -.167E+03 0.693E+01 0.185E+02 0.297E+02 -.971E-02 -.722E-02 -.114E-02
-.687E+00 -.156E+03 0.160E+03 -.315E+00 0.160E+03 -.166E+03 0.100E+01 -.392E+01 0.572E+01 0.181E-02 0.291E-03 -.138E-02
-.832E+02 -.847E+02 -.186E+03 0.861E+02 0.891E+02 0.191E+03 -.288E+01 -.434E+01 -.477E+01 0.141E-02 0.298E-02 -.881E-03
-.188E+03 0.107E+03 0.441E+02 0.195E+03 -.109E+03 -.439E+02 -.697E+01 0.253E+01 -.227E+00 -.409E-03 -.141E-02 0.200E-02
0.190E+03 -.501E+02 -.851E+02 -.195E+03 0.523E+02 0.891E+02 0.522E+01 -.213E+01 -.396E+01 -.132E-02 -.312E-02 0.178E-02
-.198E+02 -.752E+02 0.895E+01 0.214E+02 0.806E+02 -.812E+01 -.168E+01 -.539E+01 -.826E+00 0.404E-03 0.653E-03 -.171E-03
0.604E+02 -.288E+02 0.417E+02 -.659E+02 0.288E+02 -.431E+02 0.543E+01 -.455E-01 0.146E+01 -.101E-02 0.234E-03 -.511E-03
-.358E+02 -.135E+01 0.693E+02 0.388E+02 -.818E+00 -.735E+02 -.296E+01 0.218E+01 0.422E+01 0.402E-03 -.437E-03 -.357E-03
0.282E+02 -.602E+02 -.425E+02 -.316E+02 0.645E+02 0.436E+02 0.344E+01 -.429E+01 -.108E+01 0.649E-03 -.727E-04 -.321E-03
-.700E+02 -.346E+02 -.119E+02 0.748E+02 0.367E+02 0.101E+02 -.488E+01 -.214E+01 0.183E+01 -.289E-03 0.146E-03 0.132E-03
-.196E+02 0.242E+02 -.711E+02 0.205E+02 -.270E+02 0.759E+02 -.888E+00 0.288E+01 -.482E+01 0.173E-03 0.615E-03 0.487E-04
-.643E+02 -.277E+02 0.321E+02 0.676E+02 0.319E+02 -.340E+02 -.333E+01 -.413E+01 0.188E+01 0.230E-03 -.331E-03 0.275E-03
-.292E+02 0.628E+02 0.435E+02 0.298E+02 -.674E+02 -.469E+02 -.627E+00 0.462E+01 0.334E+01 -.217E-03 -.225E-03 0.573E-03
-.460E+02 0.378E+02 -.501E+02 0.475E+02 -.392E+02 0.554E+02 -.149E+01 0.138E+01 -.530E+01 -.150E-03 0.114E-03 -.427E-03
0.174E+02 -.616E+02 -.434E+02 -.158E+02 0.662E+02 0.461E+02 -.163E+01 -.457E+01 -.274E+01 0.199E-03 -.166E-03 0.572E-03
0.438E+02 0.402E+02 -.529E+02 -.454E+02 -.441E+02 0.566E+02 0.161E+01 0.388E+01 -.377E+01 -.360E-03 0.159E-03 -.558E-03
0.673E+02 -.216E+02 0.273E+02 -.717E+02 0.229E+02 -.306E+02 0.445E+01 -.140E+01 0.321E+01 -.422E-03 0.874E-04 0.338E-04
0.226E+02 0.477E+02 0.169E+02 -.227E+02 -.477E+02 -.169E+02 0.635E-01 -.141E-01 0.258E-01 0.171E-03 0.716E-04 -.501E-03
-----------------------------------------------------------------------------------------------
-.116E+02 -.325E+02 -.112E+02 0.782E-13 0.426E-13 -.142E-12 0.116E+02 0.325E+02 0.112E+02 0.218E-01 -.135E-02 -.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09497 6.40727 4.84704 -0.006618 -0.014111 -0.024473
5.69295 7.90270 4.52008 0.001878 0.011834 0.011395
5.50576 6.09112 6.39666 -0.011882 -0.013200 0.006588
5.73959 5.25316 3.83726 -0.001005 -0.000785 -0.000810
3.49432 6.27833 4.54929 0.006188 0.013244 0.004941
5.47094 8.62987 3.30753 0.003910 -0.004895 -0.001221
6.06864 6.99925 7.34544 0.010447 0.013304 0.020726
7.12295 4.86678 3.90889 0.004690 -0.001019 -0.002744
2.48040 6.81628 5.40105 0.022893 -0.004158 -0.018538
5.79857 9.66613 3.47037 -0.011184 -0.004180 0.001082
4.40471 8.63071 3.02802 0.011098 -0.000222 0.003050
6.05565 8.19353 2.48130 -0.005095 0.009504 -0.017618
5.38399 7.83784 7.55180 0.010589 -0.008290 0.007767
7.02474 7.41016 6.98426 -0.010292 -0.002506 0.014073
6.24059 6.44112 8.27686 0.000121 0.003735 -0.011778
7.76559 5.68231 3.54226 -0.015959 0.002281 -0.007761
7.24412 3.98487 3.26603 0.002149 0.005877 -0.005769
7.40848 4.60658 4.93946 -0.002399 -0.003397 0.001990
2.82053 7.71755 5.93872 -0.015064 0.009246 0.000015
2.16616 6.06012 6.13728 -0.000717 0.002348 0.011434
1.61752 7.08876 4.77607 0.004480 -0.009450 -0.001174
4.78255 3.73322 3.61020 0.001770 -0.005158 0.008826
-----------------------------------------------------------------------------------
total drift: -0.001857 0.014773 0.000161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0694477251 eV
energy without entropy= -116.0130708713 energy(sigma->0) = -116.05065544
d Force = 0.1331494E-03[ 0.109E-03, 0.158E-03] d Energy = 0.1320715E-03 0.108E-05
d Force =-0.2048715E+00[-0.205E+00,-0.205E+00] d Ewald =-0.2048715E+00-0.199E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000132 1 .order -0.000133 -0.000158 -0.000109
(g-gl).g = 0.575E-03 g.g = 0.510E-03 gl.gl = 0.111E-02
g(Force) = 0.510E-03 g(Stress)= 0.000E+00 ortho = 0.301E-04
gamma = 0.51842
trial = 0.29955
opt step = 0.96672 (harmonic = 0.96672) maximal distance =0.00336974
next E = -116.069570 (d E = -0.00025)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6794135E-04 (-0.3607997E-02)
number of electron 57.0000111 magnetization
augmentation part 3.0695728 magnetization
free energy = -0.116069516964E+03 energy without entropy= -0.116013139973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.5269023E-04 (-0.7174621E-04)
number of electron 57.0000111 magnetization
augmentation part 3.0698674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
1.0298
free energy = -0.116069569654E+03 energy without entropy= -0.116013192665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 211( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6331677E-05 (-0.2774599E-05)
number of electron 57.0000111 magnetization
augmentation part 3.0698674 magnetization
free energy = -0.116069563322E+03 energy without entropy= -0.116013186408E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5964 2 -79.7919 3 -79.7782 4 -80.2506 5 -79.7146
6 -58.8639 7 -58.8976 8 -58.9679 9 -58.9282 10 -41.0989
11 -41.1320 12 -41.1447 13 -41.1353 14 -41.1128 15 -41.1446
16 -41.3161 17 -41.2029 18 -41.2030 19 -41.2634 20 -41.0923
21 -41.1827 22 -39.1495
E-fermi : -2.9095 XC(G=0): -2.5392 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2277 2.00000
2 -24.4505 2.00000
3 -24.2649 2.00000
4 -24.2161 2.00000
5 -16.6894 2.00000
6 -16.1141 2.00000
7 -16.0093 2.00000
8 -15.8962 2.00000
9 -12.5909 2.00000
10 -11.4002 2.00000
11 -11.2220 2.00000
12 -11.1978 2.00000
13 -10.3542 2.00000
14 -10.2391 2.00000
15 -10.1182 2.00000
16 -10.0683 2.00000
17 -10.0194 2.00000
18 -9.7949 2.00000
19 -9.6889 2.00000
20 -9.6171 2.00000
21 -7.6148 2.00000
22 -7.1399 2.00000
23 -6.8441 2.00000
24 -6.6096 2.00000
25 -6.4666 2.00000
26 -6.2322 2.00000
27 -6.0394 2.00000
28 -5.7180 2.00000
29 -2.9056 0.96747
30 -0.2347 -0.00000
31 0.7039 -0.00000
32 0.8551 -0.00000
33 1.0088 -0.00000
34 1.0589 -0.00000
35 1.1879 -0.00000
36 1.2690 -0.00000
37 1.8629 -0.00000
38 1.8817 -0.00000
39 2.0663 -0.00000
40 2.1339 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2281 2.00000
2 -24.4509 2.00000
3 -24.2654 2.00000
4 -24.2166 2.00000
5 -16.6890 2.00000
6 -16.1140 2.00000
7 -16.0096 2.00000
8 -15.8979 2.00000
9 -12.5903 2.00000
10 -11.3999 2.00000
11 -11.2225 2.00000
12 -11.1975 2.00000
13 -10.3565 2.00000
14 -10.2398 2.00000
15 -10.1193 2.00000
16 -10.0680 2.00000
17 -10.0184 2.00000
18 -9.7951 2.00000
19 -9.6928 2.00000
20 -9.6174 2.00000
21 -7.6172 2.00000
22 -7.1375 2.00000
23 -6.8441 2.00000
24 -6.6103 2.00000
25 -6.4687 2.00000
26 -6.2328 2.00000
27 -6.0399 2.00000
28 -5.7211 2.00000
29 -2.9074 0.98258
30 0.0032 -0.00000
31 0.2335 -0.00000
32 0.7885 -0.00000
33 1.0765 -0.00000
34 1.3416 -0.00000
35 1.3668 -0.00000
36 1.4233 -0.00000
37 1.6073 -0.00000
38 1.6419 -0.00000
39 1.8121 -0.00000
40 2.1590 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2281 2.00000
2 -24.4509 2.00000
3 -24.2653 2.00000
4 -24.2167 2.00000
5 -16.6895 2.00000
6 -16.1145 2.00000
7 -16.0096 2.00000
8 -15.8965 2.00000
9 -12.5912 2.00000
10 -11.4009 2.00000
11 -11.2224 2.00000
12 -11.1981 2.00000
13 -10.3535 2.00000
14 -10.2388 2.00000
15 -10.1211 2.00000
16 -10.0689 2.00000
17 -10.0197 2.00000
18 -9.7960 2.00000
19 -9.6895 2.00000
20 -9.6175 2.00000
21 -7.6154 2.00000
22 -7.1411 2.00000
23 -6.8456 2.00000
24 -6.6106 2.00000
25 -6.4651 2.00000
26 -6.2307 2.00000
27 -6.0404 2.00000
28 -5.7189 2.00000
29 -2.9125 1.02520
30 -0.0854 -0.00000
31 0.3491 -0.00000
32 0.8617 -0.00000
33 0.9325 -0.00000
34 1.1951 -0.00000
35 1.2024 -0.00000
36 1.4659 -0.00000
37 1.5905 -0.00000
38 1.6979 -0.00000
39 1.9938 -0.00000
40 2.2856 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2281 2.00000
2 -24.4509 2.00000
3 -24.2654 2.00000
4 -24.2167 2.00000
5 -16.6895 2.00000
6 -16.1139 2.00000
7 -16.0103 2.00000
8 -15.8965 2.00000
9 -12.5906 2.00000
10 -11.4006 2.00000
11 -11.2241 2.00000
12 -11.1983 2.00000
13 -10.3546 2.00000
14 -10.2409 2.00000
15 -10.1158 2.00000
16 -10.0694 2.00000
17 -10.0198 2.00000
18 -9.7956 2.00000
19 -9.6893 2.00000
20 -9.6179 2.00000
21 -7.6155 2.00000
22 -7.1404 2.00000
23 -6.8454 2.00000
24 -6.6108 2.00000
25 -6.4677 2.00000
26 -6.2320 2.00000
27 -6.0407 2.00000
28 -5.7186 2.00000
29 -2.9057 0.96797
30 -0.0161 -0.00000
31 0.1397 -0.00000
32 0.8630 -0.00000
33 1.1822 -0.00000
34 1.2151 -0.00000
35 1.3406 -0.00000
36 1.4360 -0.00000
37 1.4900 -0.00000
38 1.7194 -0.00000
39 1.8103 -0.00000
40 2.1972 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2281 2.00000
2 -24.4509 2.00000
3 -24.2654 2.00000
4 -24.2166 2.00000
5 -16.6888 2.00000
6 -16.1142 2.00000
7 -16.0096 2.00000
8 -15.8979 2.00000
9 -12.5903 2.00000
10 -11.4001 2.00000
11 -11.2224 2.00000
12 -11.1973 2.00000
13 -10.3553 2.00000
14 -10.2388 2.00000
15 -10.1215 2.00000
16 -10.0679 2.00000
17 -10.0182 2.00000
18 -9.7955 2.00000
19 -9.6929 2.00000
20 -9.6172 2.00000
21 -7.6170 2.00000
22 -7.1383 2.00000
23 -6.8444 2.00000
24 -6.6103 2.00000
25 -6.4668 2.00000
26 -6.2301 2.00000
27 -6.0402 2.00000
28 -5.7209 2.00000
29 -2.9135 1.03390
30 0.1785 -0.00000
31 0.2926 -0.00000
32 0.5787 -0.00000
33 0.7939 -0.00000
34 1.1046 -0.00000
35 1.3094 -0.00000
36 1.4489 -0.00000
37 1.5912 -0.00000
38 1.8515 -0.00000
39 1.9553 -0.00000
40 2.1188 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2281 2.00000
2 -24.4508 2.00000
3 -24.2654 2.00000
4 -24.2166 2.00000
5 -16.6893 2.00000
6 -16.1141 2.00000
7 -16.0102 2.00000
8 -15.8965 2.00000
9 -12.5906 2.00000
10 -11.4009 2.00000
11 -11.2239 2.00000
12 -11.1982 2.00000
13 -10.3533 2.00000
14 -10.2400 2.00000
15 -10.1183 2.00000
16 -10.0693 2.00000
17 -10.0197 2.00000
18 -9.7962 2.00000
19 -9.6893 2.00000
20 -9.6174 2.00000
21 -7.6154 2.00000
22 -7.1408 2.00000
23 -6.8457 2.00000
24 -6.6110 2.00000
25 -6.4654 2.00000
26 -6.2292 2.00000
27 -6.0405 2.00000
28 -5.7185 2.00000
29 -2.9118 1.01996
30 0.1261 -0.00000
31 0.2481 -0.00000
32 0.5990 -0.00000
33 0.7376 -0.00000
34 1.0717 -0.00000
35 1.4210 -0.00000
36 1.5224 -0.00000
37 1.7422 -0.00000
38 1.7818 -0.00000
39 1.9328 -0.00000
40 2.1325 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2281 2.00000
2 -24.4508 2.00000
3 -24.2653 2.00000
4 -24.2167 2.00000
5 -16.6887 2.00000
6 -16.1135 2.00000
7 -16.0103 2.00000
8 -15.8979 2.00000
9 -12.5896 2.00000
10 -11.3995 2.00000
11 -11.2241 2.00000
12 -11.1977 2.00000
13 -10.3564 2.00000
14 -10.2409 2.00000
15 -10.1164 2.00000
16 -10.0684 2.00000
17 -10.0185 2.00000
18 -9.7953 2.00000
19 -9.6927 2.00000
20 -9.6176 2.00000
21 -7.6172 2.00000
22 -7.1372 2.00000
23 -6.8440 2.00000
24 -6.6109 2.00000
25 -6.4689 2.00000
26 -6.2317 2.00000
27 -6.0402 2.00000
28 -5.7206 2.00000
29 -2.9069 0.97781
30 0.2244 -0.00000
31 0.2898 -0.00000
32 0.4816 -0.00000
33 0.6815 -0.00000
34 1.0946 -0.00000
35 1.4082 -0.00000
36 1.6262 -0.00000
37 1.7637 -0.00000
38 1.8232 -0.00000
39 1.9855 -0.00000
40 2.1764 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2278 2.00000
2 -24.4505 2.00000
3 -24.2649 2.00000
4 -24.2163 2.00000
5 -16.6885 2.00000
6 -16.1136 2.00000
7 -16.0101 2.00000
8 -15.8977 2.00000
9 -12.5894 2.00000
10 -11.3995 2.00000
11 -11.2236 2.00000
12 -11.1972 2.00000
13 -10.3548 2.00000
14 -10.2398 2.00000
15 -10.1183 2.00000
16 -10.0681 2.00000
17 -10.0179 2.00000
18 -9.7954 2.00000
19 -9.6923 2.00000
20 -9.6170 2.00000
21 -7.6167 2.00000
22 -7.1371 2.00000
23 -6.8440 2.00000
24 -6.6102 2.00000
25 -6.4660 2.00000
26 -6.2282 2.00000
27 -6.0396 2.00000
28 -5.7195 2.00000
29 -2.9124 1.02510
30 0.3979 -0.00000
31 0.4089 -0.00000
32 0.4985 -0.00000
33 0.6968 -0.00000
34 0.8973 -0.00000
35 0.9629 -0.00000
36 1.2133 -0.00000
37 1.3566 -0.00000
38 2.0757 -0.00000
39 2.2648 -0.00000
40 2.3043 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.899 -6.857 0.008 0.101 -0.068 -0.009 -0.043 0.024
-6.857 3.830 0.034 -0.046 0.040 -0.004 0.021 -0.013
0.008 0.034 5.821 0.057 0.239 -1.910 -0.032 -0.106
0.101 -0.046 0.057 5.897 0.325 -0.032 -1.937 -0.138
-0.068 0.040 0.239 0.325 5.936 -0.106 -0.138 -1.929
-0.009 -0.004 -1.910 -0.032 -0.106 0.650 0.014 0.042
-0.043 0.021 -0.032 -1.937 -0.138 0.014 0.661 0.055
0.024 -0.013 -0.106 -0.138 -1.929 0.042 0.055 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.04127 351.47836 618.25416 -178.55682 73.90796 -46.43830
Hartree 1511.10254 1166.59324 1345.76941 -128.71363 44.07749 -45.99443
E(xc) -233.52513 -233.65280 -233.58924 -0.00911 0.16255 0.05054
Local -2954.76683 -2148.04335 -2583.77287 302.72783 -112.29744 94.43468
n-local -115.63376 -119.76190 -117.59217 -1.27571 0.67461 0.06975
augment 21.76449 22.79775 22.07774 0.34212 -0.42384 -0.12106
Kinetic 929.08305 944.46237 933.06619 5.45836 -6.01673 -1.94571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6868466 -3.8787868 -3.5392490 -0.0269399 0.0846104 0.0554786
in kB -5.9069820 -6.2145043 -5.6705045 -0.0431626 0.1355609 0.0888865
external PRESSURE = -5.9306636 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.192E+02 0.413E+01 -.133E+02 -.172E+02 -.299E+01 0.224E+00 -.209E+01 -.113E+01 0.438E-02 0.493E-03 -.375E-02
-.119E+03 -.199E+03 -.436E+02 0.138E+03 0.211E+03 0.697E+02 -.182E+02 -.114E+02 -.261E+02 0.799E-02 -.449E-02 -.296E-02
-.243E+01 0.168E+03 -.191E+03 -.434E+01 -.200E+03 0.199E+03 0.674E+01 0.320E+02 -.739E+01 0.336E-01 0.210E-01 -.954E-02
0.331E+02 0.165E+03 0.180E+03 -.552E+02 -.176E+03 -.202E+03 0.221E+02 0.106E+02 0.219E+02 0.171E-01 -.166E-03 -.148E-01
0.191E+03 0.973E+02 0.137E+03 -.198E+03 -.116E+03 -.167E+03 0.692E+01 0.185E+02 0.297E+02 -.209E-01 -.149E-01 -.159E-02
-.834E+00 -.156E+03 0.160E+03 -.159E+00 0.160E+03 -.166E+03 0.101E+01 -.392E+01 0.572E+01 0.347E-02 0.184E-03 -.216E-02
-.832E+02 -.846E+02 -.186E+03 0.861E+02 0.890E+02 0.191E+03 -.289E+01 -.433E+01 -.476E+01 0.328E-02 0.705E-02 -.104E-02
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0.190E+03 -.501E+02 -.851E+02 -.195E+03 0.522E+02 0.890E+02 0.521E+01 -.215E+01 -.394E+01 -.221E-02 -.601E-02 0.231E-02
-.197E+02 -.752E+02 0.896E+01 0.214E+02 0.806E+02 -.813E+01 -.168E+01 -.540E+01 -.825E+00 0.570E-03 0.679E-03 -.471E-03
0.605E+02 -.288E+02 0.417E+02 -.660E+02 0.288E+02 -.432E+02 0.544E+01 -.470E-01 0.147E+01 -.142E-02 0.579E-03 -.799E-03
-.358E+02 -.140E+01 0.693E+02 0.388E+02 -.774E+00 -.735E+02 -.296E+01 0.217E+01 0.422E+01 0.368E-03 -.738E-03 -.585E-04
0.281E+02 -.602E+02 -.425E+02 -.315E+02 0.645E+02 0.436E+02 0.343E+01 -.429E+01 -.108E+01 0.117E-02 0.194E-03 -.725E-03
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-.643E+02 -.278E+02 0.321E+02 0.676E+02 0.319E+02 -.340E+02 -.332E+01 -.414E+01 0.188E+01 0.681E-03 -.861E-03 0.528E-03
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0.175E+02 -.617E+02 -.434E+02 -.159E+02 0.663E+02 0.461E+02 -.162E+01 -.458E+01 -.275E+01 0.526E-03 -.498E-03 0.981E-03
0.438E+02 0.401E+02 -.529E+02 -.454E+02 -.439E+02 0.566E+02 0.161E+01 0.386E+01 -.376E+01 -.902E-03 0.319E-03 -.148E-02
0.674E+02 -.215E+02 0.273E+02 -.718E+02 0.228E+02 -.305E+02 0.446E+01 -.139E+01 0.321E+01 -.648E-03 0.325E-03 0.179E-04
0.226E+02 0.478E+02 0.169E+02 -.227E+02 -.478E+02 -.169E+02 0.634E-01 -.141E-01 0.258E-01 0.329E-03 0.769E-04 -.122E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.325E+02 -.112E+02 0.206E-12 0.782E-13 -.320E-13 0.117E+02 0.326E+02 0.112E+02 0.466E-01 0.545E-03 -.315E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09522 6.40740 4.84638 -0.002893 -0.014627 0.006365
5.69288 7.90288 4.52013 0.011437 0.000119 0.022401
5.50451 6.09038 6.39688 -0.003101 0.002963 0.000708
5.73915 5.25292 3.83755 0.017128 -0.010864 -0.010579
3.49500 6.27910 4.54902 -0.009560 0.013026 -0.000571
5.47113 8.62932 3.30799 0.021353 0.011465 -0.009281
6.06847 6.99848 7.34540 0.007565 0.027818 0.020959
7.12325 4.86711 3.90829 -0.010568 0.001632 0.010207
2.48094 6.81674 5.40011 0.005715 -0.041836 0.014442
5.79772 9.66564 3.47055 -0.005228 0.005497 0.003284
4.40615 8.63026 3.02822 -0.026060 -0.002336 -0.003815
6.05536 8.19432 2.48104 0.004130 0.001424 -0.019135
5.38436 7.83783 7.55296 0.014121 -0.020559 0.001998
7.02461 7.41013 6.98428 -0.017574 -0.010277 0.011899
6.24098 6.44062 8.27680 -0.000184 -0.000192 -0.011691
7.76475 5.68334 3.54199 -0.010943 0.006789 -0.008544
7.24464 3.98595 3.26483 0.001355 0.000359 -0.009364
7.40887 4.60628 4.93893 -0.002892 -0.001040 -0.005674
2.81884 7.71831 5.93759 -0.002333 0.023622 0.003324
2.16695 6.06072 6.13828 0.010247 0.020337 -0.012497
1.61733 7.08752 4.77611 -0.003148 -0.007787 -0.013065
4.78258 3.73241 3.61253 0.001435 -0.005531 0.008628
-----------------------------------------------------------------------------------
total drift: 0.002888 0.014426 -0.001129
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0695633225 eV
energy without entropy= -116.0131864083 energy(sigma->0) = -116.05077102
d Force = 0.1192492E-03[-0.369E-05, 0.242E-03] d Energy = 0.1155974E-03 0.365E-05
d Force =-0.4553935E+00[-0.455E+00,-0.456E+00] d Ewald =-0.4553935E+00-0.254E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 1) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1028491E-03 (-0.1152664E-02)
number of electron 57.0000112 magnetization
augmentation part 3.0697679 magnetization
free energy = -0.116069672503E+03 energy without entropy= -0.116013295364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1812169E-04 (-0.2400042E-04)
number of electron 57.0000112 magnetization
augmentation part 3.0698517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
1.0482
free energy = -0.116069690625E+03 energy without entropy= -0.116013313452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 212( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1785416E-05 (-0.8318736E-06)
number of electron 57.0000112 magnetization
augmentation part 3.0698517 magnetization
free energy = -0.116069688840E+03 energy without entropy= -0.116013311682E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5959 2 -79.7916 3 -79.7746 4 -80.2522 5 -79.7161
6 -58.8628 7 -58.8972 8 -58.9690 9 -58.9276 10 -41.1015
11 -41.1288 12 -41.1459 13 -41.1406 14 -41.1173 15 -41.1468
16 -41.3165 17 -41.2029 18 -41.2059 19 -41.2562 20 -41.0967
21 -41.1772 22 -39.1505
E-fermi : -2.9103 XC(G=0): -2.5389 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2279 2.00000
2 -24.4518 2.00000
3 -24.2662 2.00000
4 -24.2128 2.00000
5 -16.6897 2.00000
6 -16.1146 2.00000
7 -16.0107 2.00000
8 -15.8958 2.00000
9 -12.5915 2.00000
10 -11.4006 2.00000
11 -11.2208 2.00000
12 -11.1990 2.00000
13 -10.3550 2.00000
14 -10.2396 2.00000
15 -10.1174 2.00000
16 -10.0692 2.00000
17 -10.0197 2.00000
18 -9.7947 2.00000
19 -9.6892 2.00000
20 -9.6164 2.00000
21 -7.6149 2.00000
22 -7.1381 2.00000
23 -6.8445 2.00000
24 -6.6094 2.00000
25 -6.4675 2.00000
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27 -6.0387 2.00000
28 -5.7184 2.00000
29 -2.9065 0.96755
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31 0.7034 -0.00000
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33 1.0092 -0.00000
34 1.0591 -0.00000
35 1.1881 -0.00000
36 1.2690 -0.00000
37 1.8633 -0.00000
38 1.8822 -0.00000
39 2.0653 -0.00000
40 2.1345 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4522 2.00000
3 -24.2666 2.00000
4 -24.2133 2.00000
5 -16.6892 2.00000
6 -16.1145 2.00000
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8 -15.8975 2.00000
9 -12.5909 2.00000
10 -11.4003 2.00000
11 -11.2212 2.00000
12 -11.1986 2.00000
13 -10.3573 2.00000
14 -10.2402 2.00000
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18 -9.7949 2.00000
19 -9.6931 2.00000
20 -9.6167 2.00000
21 -7.6174 2.00000
22 -7.1358 2.00000
23 -6.8444 2.00000
24 -6.6101 2.00000
25 -6.4697 2.00000
26 -6.2339 2.00000
27 -6.0392 2.00000
28 -5.7215 2.00000
29 -2.9082 0.98266
30 0.0028 -0.00000
31 0.2345 -0.00000
32 0.7882 -0.00000
33 1.0768 -0.00000
34 1.3419 -0.00000
35 1.3668 -0.00000
36 1.4232 -0.00000
37 1.6075 -0.00000
38 1.6425 -0.00000
39 1.8132 -0.00000
40 2.1588 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4522 2.00000
3 -24.2666 2.00000
4 -24.2133 2.00000
5 -16.6898 2.00000
6 -16.1150 2.00000
7 -16.0110 2.00000
8 -15.8960 2.00000
9 -12.5919 2.00000
10 -11.4013 2.00000
11 -11.2212 2.00000
12 -11.1993 2.00000
13 -10.3542 2.00000
14 -10.2392 2.00000
15 -10.1203 2.00000
16 -10.0699 2.00000
17 -10.0201 2.00000
18 -9.7957 2.00000
19 -9.6898 2.00000
20 -9.6168 2.00000
21 -7.6156 2.00000
22 -7.1393 2.00000
23 -6.8459 2.00000
24 -6.6104 2.00000
25 -6.4660 2.00000
26 -6.2319 2.00000
27 -6.0397 2.00000
28 -5.7194 2.00000
29 -2.9133 1.02512
30 -0.0851 -0.00000
31 0.3490 -0.00000
32 0.8618 -0.00000
33 0.9327 -0.00000
34 1.1954 -0.00000
35 1.2028 -0.00000
36 1.4662 -0.00000
37 1.5906 -0.00000
38 1.6983 -0.00000
39 1.9941 -0.00000
40 2.2852 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4522 2.00000
3 -24.2666 2.00000
4 -24.2133 2.00000
5 -16.6897 2.00000
6 -16.1144 2.00000
7 -16.0117 2.00000
8 -15.8961 2.00000
9 -12.5912 2.00000
10 -11.4010 2.00000
11 -11.2228 2.00000
12 -11.1995 2.00000
13 -10.3554 2.00000
14 -10.2413 2.00000
15 -10.1150 2.00000
16 -10.0704 2.00000
17 -10.0202 2.00000
18 -9.7954 2.00000
19 -9.6896 2.00000
20 -9.6172 2.00000
21 -7.6157 2.00000
22 -7.1387 2.00000
23 -6.8457 2.00000
24 -6.6106 2.00000
25 -6.4686 2.00000
26 -6.2332 2.00000
27 -6.0400 2.00000
28 -5.7190 2.00000
29 -2.9065 0.96806
30 -0.0152 -0.00000
31 0.1391 -0.00000
32 0.8635 -0.00000
33 1.1819 -0.00000
34 1.2152 -0.00000
35 1.3405 -0.00000
36 1.4365 -0.00000
37 1.4900 -0.00000
38 1.7198 -0.00000
39 1.8103 -0.00000
40 2.1987 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4522 2.00000
3 -24.2667 2.00000
4 -24.2132 2.00000
5 -16.6891 2.00000
6 -16.1147 2.00000
7 -16.0110 2.00000
8 -15.8975 2.00000
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10 -11.4005 2.00000
11 -11.2212 2.00000
12 -11.1985 2.00000
13 -10.3560 2.00000
14 -10.2392 2.00000
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16 -10.0689 2.00000
17 -10.0186 2.00000
18 -9.7953 2.00000
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21 -7.6171 2.00000
22 -7.1365 2.00000
23 -6.8448 2.00000
24 -6.6100 2.00000
25 -6.4677 2.00000
26 -6.2313 2.00000
27 -6.0395 2.00000
28 -5.7214 2.00000
29 -2.9143 1.03382
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31 0.2932 -0.00000
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33 0.7943 -0.00000
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35 1.3100 -0.00000
36 1.4489 -0.00000
37 1.5907 -0.00000
38 1.8516 -0.00000
39 1.9567 -0.00000
40 2.1200 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4521 2.00000
3 -24.2666 2.00000
4 -24.2133 2.00000
5 -16.6896 2.00000
6 -16.1146 2.00000
7 -16.0116 2.00000
8 -15.8961 2.00000
9 -12.5913 2.00000
10 -11.4013 2.00000
11 -11.2226 2.00000
12 -11.1993 2.00000
13 -10.3540 2.00000
14 -10.2404 2.00000
15 -10.1175 2.00000
16 -10.0703 2.00000
17 -10.0201 2.00000
18 -9.7960 2.00000
19 -9.6896 2.00000
20 -9.6168 2.00000
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23 -6.8461 2.00000
24 -6.6108 2.00000
25 -6.4663 2.00000
26 -6.2304 2.00000
27 -6.0398 2.00000
28 -5.7189 2.00000
29 -2.9126 1.01989
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4522 2.00000
3 -24.2666 2.00000
4 -24.2133 2.00000
5 -16.6890 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2280 2.00000
2 -24.4519 2.00000
3 -24.2662 2.00000
4 -24.2129 2.00000
5 -16.6888 2.00000
6 -16.1141 2.00000
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14 -10.2402 2.00000
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21 -7.6168 2.00000
22 -7.1353 2.00000
23 -6.8443 2.00000
24 -6.6100 2.00000
25 -6.4670 2.00000
26 -6.2294 2.00000
27 -6.0389 2.00000
28 -5.7200 2.00000
29 -2.9132 1.02501
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31 0.4084 -0.00000
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34 0.8973 -0.00000
35 0.9631 -0.00000
36 1.2137 -0.00000
37 1.3574 -0.00000
38 2.0753 -0.00000
39 2.2640 -0.00000
40 2.3052 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.013 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.013 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.899 -6.857 0.007 0.099 -0.073 -0.009 -0.042 0.026
-6.857 3.830 0.035 -0.045 0.043 -0.004 0.021 -0.014
0.007 0.035 5.821 0.058 0.238 -1.910 -0.033 -0.105
0.099 -0.045 0.058 5.894 0.324 -0.033 -1.936 -0.138
-0.073 0.043 0.238 0.324 5.938 -0.105 -0.138 -1.930
-0.009 -0.004 -1.910 -0.033 -0.105 0.650 0.014 0.042
-0.042 0.021 -0.033 -1.936 -0.138 0.014 0.660 0.054
0.026 -0.014 -0.105 -0.138 -1.930 0.042 0.054 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.11760 351.34221 618.34633 -178.52397 73.73419 -46.78196
Hartree 1511.09985 1166.53594 1345.84002 -128.62860 43.98097 -46.09022
E(xc) -233.52763 -233.65568 -233.59126 -0.00916 0.16224 0.04973
Local -2954.83310 -2147.86203 -2583.92981 302.60040 -112.04963 94.82111
n-local -115.64023 -119.76924 -117.60250 -1.27336 0.67669 0.06949
augment 21.76338 22.79710 22.07652 0.34128 -0.42323 -0.11927
Kinetic 929.11792 944.48350 933.05059 5.45452 -6.01429 -1.91256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6546864 -3.8806580 -3.5625947 -0.0388969 0.0669342 0.0363211
in kB -5.8554557 -6.2175022 -5.7079085 -0.0623197 0.1072405 0.0581928
external PRESSURE = -5.9269555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.193E+02 0.418E+01 -.132E+02 -.172E+02 -.303E+01 0.233E+00 -.209E+01 -.113E+01 0.211E-02 -.172E-02 -.408E-02
-.119E+03 -.199E+03 -.436E+02 0.138E+03 0.211E+03 0.697E+02 -.182E+02 -.114E+02 -.261E+02 0.300E-04 -.435E-02 -.129E-01
-.234E+01 0.168E+03 -.191E+03 -.444E+01 -.200E+03 0.199E+03 0.677E+01 0.319E+02 -.743E+01 0.183E-01 0.870E-02 -.493E-02
0.331E+02 0.165E+03 0.180E+03 -.553E+02 -.176E+03 -.202E+03 0.222E+02 0.106E+02 0.219E+02 -.240E-02 0.571E-02 -.397E-02
0.191E+03 0.971E+02 0.138E+03 -.198E+03 -.116E+03 -.167E+03 0.689E+01 0.185E+02 0.297E+02 -.183E-02 -.163E-01 -.305E-02
-.926E+00 -.156E+03 0.160E+03 -.667E-01 0.160E+03 -.166E+03 0.998E+00 -.392E+01 0.571E+01 -.579E-03 -.146E-02 -.307E-02
-.832E+02 -.845E+02 -.186E+03 0.861E+02 0.888E+02 0.190E+03 -.289E+01 -.433E+01 -.476E+01 0.176E-02 0.634E-03 -.183E-02
-.188E+03 0.106E+03 0.441E+02 0.195E+03 -.109E+03 -.439E+02 -.698E+01 0.253E+01 -.223E+00 0.499E-03 -.238E-02 0.436E-03
0.190E+03 -.501E+02 -.851E+02 -.195E+03 0.522E+02 0.891E+02 0.521E+01 -.213E+01 -.395E+01 -.933E-03 0.113E-02 -.109E-02
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0.605E+02 -.288E+02 0.417E+02 -.659E+02 0.288E+02 -.432E+02 0.544E+01 -.462E-01 0.147E+01 0.324E-03 0.236E-03 -.540E-03
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0.674E+02 -.214E+02 0.273E+02 -.718E+02 0.228E+02 -.305E+02 0.446E+01 -.139E+01 0.320E+01 -.729E-04 0.483E-03 0.222E-05
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-----------------------------------------------------------------------------------------------
-.118E+02 -.325E+02 -.111E+02 -.853E-13 0.114E-12 0.355E-14 0.117E+02 0.325E+02 0.111E+02 0.175E-01 -.983E-02 -.356E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09530 6.40723 4.84616 0.001710 -0.010872 0.015513
5.69304 7.90298 4.52051 0.014609 -0.002602 0.015434
5.50384 6.09006 6.39699 0.003819 0.014384 0.007755
5.73921 5.25262 3.83752 0.011135 -0.008722 -0.010219
3.49519 6.27969 4.54888 -0.006544 0.005212 -0.007733
5.47157 8.62923 3.30806 0.004695 0.006878 -0.008249
6.06850 6.99854 7.34571 -0.000488 0.006427 0.006821
7.12323 4.86729 3.90816 -0.006835 -0.000678 0.002736
2.48131 6.81630 5.39988 -0.007654 -0.007802 0.014241
5.79721 9.66548 3.47069 0.000862 0.014743 0.004929
4.40644 8.62999 3.02826 -0.024156 -0.002928 -0.002698
6.05528 8.19473 2.48060 0.009579 -0.001986 -0.017104
5.38477 7.83749 7.55357 0.005286 -0.011726 0.003137
7.02426 7.40995 6.98449 -0.009128 -0.007362 0.006995
6.24117 6.44037 8.27658 0.000917 -0.003299 -0.005391
7.76416 5.68396 3.54172 -0.009204 0.005657 -0.005937
7.24492 3.98649 3.26409 0.001509 0.002074 -0.006262
7.40901 4.60612 4.93857 -0.001773 -0.000677 -0.004365
2.81797 7.71906 5.93709 -0.002015 0.012706 -0.002560
2.16750 6.06135 6.13858 0.010022 0.008374 -0.006661
1.61719 7.08678 4.77592 0.002161 -0.012028 -0.008993
4.78262 3.73192 3.61382 0.001492 -0.005772 0.008609
-----------------------------------------------------------------------------------
total drift: 0.000840 0.013665 -0.002651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0696888395 eV
energy without entropy= -116.0133116818 energy(sigma->0) = -116.05089645
d Force = 0.1244512E-03[ 0.847E-04, 0.164E-03] d Energy = 0.1255171E-03-0.107E-05
d Force =-0.3234495E-01[-0.321E-01,-0.326E-01] d Ewald =-0.3234496E-01 0.942E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000126 1 .order -0.000124 -0.000164 -0.000085
(g-gl).g = 0.505E-03 g.g = 0.497E-03 gl.gl = 0.510E-03
g(Force) = 0.497E-03 g(Stress)= 0.000E+00 ortho =-0.553E-05
gamma = 0.98850
trial = 0.33446
opt step = 0.69031 (harmonic = 0.69031) maximal distance =0.00266592
next E = -116.069733 (d E = -0.00017)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2165590E-04 (-0.1303608E-02)
number of electron 57.0000113 magnetization
augmentation part 3.0698344 magnetization
free energy = -0.116069712281E+03 energy without entropy= -0.116013334868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2133084E-04 (-0.2689183E-04)
number of electron 57.0000112 magnetization
augmentation part 3.0699258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
1.0201
free energy = -0.116069733612E+03 energy without entropy= -0.116013356179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 213( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.1829299E-05 (-0.6606848E-06)
number of electron 57.0000112 magnetization
augmentation part 3.0699258 magnetization
free energy = -0.116069731782E+03 energy without entropy= -0.116013354375E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5963 2 -79.7912 3 -79.7717 4 -80.2542 5 -79.7182
6 -58.8625 7 -58.8958 8 -58.9698 9 -58.9267 10 -41.1045
11 -41.1265 12 -41.1476 13 -41.1454 14 -41.1215 15 -41.1495
16 -41.3168 17 -41.2025 18 -41.2076 19 -41.2490 20 -41.0996
21 -41.1721 22 -39.1514
E-fermi : -2.9112 XC(G=0): -2.5387 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2680 2.00000
4 -24.2090 2.00000
5 -16.6901 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2288 2.00000
2 -24.4538 2.00000
3 -24.2684 2.00000
4 -24.2096 2.00000
5 -16.6902 2.00000
6 -16.1156 2.00000
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10 -11.4018 2.00000
11 -11.2201 2.00000
12 -11.2006 2.00000
13 -10.3550 2.00000
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15 -10.1196 2.00000
16 -10.0708 2.00000
17 -10.0204 2.00000
18 -9.7954 2.00000
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20 -9.6161 2.00000
21 -7.6158 2.00000
22 -7.1376 2.00000
23 -6.8464 2.00000
24 -6.6106 2.00000
25 -6.4670 2.00000
26 -6.2330 2.00000
27 -6.0390 2.00000
28 -5.7199 2.00000
29 -2.9141 1.02505
30 -0.0848 -0.00000
31 0.3490 -0.00000
32 0.8617 -0.00000
33 0.9329 -0.00000
34 1.1955 -0.00000
35 1.2035 -0.00000
36 1.4664 -0.00000
37 1.5908 -0.00000
38 1.6986 -0.00000
39 1.9943 -0.00000
40 2.2847 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2288 2.00000
2 -24.4538 2.00000
3 -24.2684 2.00000
4 -24.2096 2.00000
5 -16.6902 2.00000
6 -16.1151 2.00000
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11 -11.2217 2.00000
12 -11.2008 2.00000
13 -10.3561 2.00000
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24 -6.6108 2.00000
25 -6.4697 2.00000
26 -6.2343 2.00000
27 -6.0393 2.00000
28 -5.7196 2.00000
29 -2.9074 0.96814
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2288 2.00000
2 -24.4538 2.00000
3 -24.2684 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2288 2.00000
2 -24.4537 2.00000
3 -24.2684 2.00000
4 -24.2096 2.00000
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6 -16.1152 2.00000
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9 -12.5920 2.00000
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24 -6.6109 2.00000
25 -6.4673 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2288 2.00000
2 -24.4538 2.00000
3 -24.2683 2.00000
4 -24.2096 2.00000
5 -16.6894 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2285 2.00000
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3 -24.2679 2.00000
4 -24.2092 2.00000
5 -16.6892 2.00000
6 -16.1148 2.00000
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23 -6.8448 2.00000
24 -6.6101 2.00000
25 -6.4680 2.00000
26 -6.2305 2.00000
27 -6.0383 2.00000
28 -5.7205 2.00000
29 -2.9141 1.02492
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38 2.0750 -0.00000
39 2.2631 -0.00000
40 2.3064 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.898 -6.856 0.006 0.098 -0.078 -0.008 -0.042 0.028
-6.856 3.829 0.035 -0.044 0.046 -0.004 0.021 -0.016
0.006 0.035 5.821 0.060 0.237 -1.909 -0.033 -0.105
0.098 -0.044 0.060 5.892 0.323 -0.033 -1.935 -0.138
-0.078 0.046 0.237 0.323 5.939 -0.105 -0.137 -1.931
-0.008 -0.004 -1.909 -0.033 -0.105 0.650 0.014 0.042
-0.042 0.021 -0.033 -1.935 -0.137 0.014 0.660 0.054
0.028 -0.016 -0.105 -0.138 -1.931 0.042 0.054 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.19873 351.19685 618.44442 -178.48914 73.54895 -47.14764
Hartree 1511.09817 1166.48001 1345.92381 -128.53891 43.87259 -46.19332
E(xc) -233.53032 -233.65865 -233.59325 -0.00920 0.16176 0.04884
Local -2954.90184 -2147.67111 -2584.10222 302.46523 -111.78000 95.23297
n-local -115.64637 -119.77559 -117.61069 -1.27074 0.68037 0.06879
augment 21.76289 22.79701 22.07573 0.34032 -0.42266 -0.11744
Kinetic 929.15702 944.50924 933.03585 5.45052 -6.01209 -1.87850
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6141889 -3.8747190 -3.5788213 -0.0519177 0.0489144 0.0137015
in kB -5.7905716 -6.2079870 -5.7339064 -0.0831814 0.0783695 0.0219522
external PRESSURE = -5.9108216 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.193E+02 0.424E+01 -.131E+02 -.172E+02 -.307E+01 0.245E+00 -.209E+01 -.114E+01 0.220E-02 -.195E-02 -.371E-02
-.119E+03 -.199E+03 -.437E+02 0.138E+03 0.211E+03 0.698E+02 -.182E+02 -.115E+02 -.261E+02 0.989E-04 -.495E-02 -.132E-01
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0.332E+02 0.165E+03 0.180E+03 -.554E+02 -.176E+03 -.202E+03 0.222E+02 0.106E+02 0.219E+02 -.246E-02 0.559E-02 -.394E-02
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-----------------------------------------------------------------------------------------------
-.118E+02 -.324E+02 -.110E+02 -.639E-13 -.497E-13 0.110E-12 0.118E+02 0.325E+02 0.111E+02 0.181E-01 -.136E-01 -.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09538 6.40705 4.84593 0.006650 -0.005307 0.026790
5.69320 7.90308 4.52092 0.017480 -0.005951 0.007551
5.50313 6.08973 6.39712 0.010809 0.026686 0.014001
5.73927 5.25231 3.83750 0.003760 -0.006030 -0.009657
3.49538 6.28032 4.54872 -0.003301 -0.003252 -0.015029
5.47204 8.62913 3.30815 -0.013098 0.001315 -0.007008
6.06854 6.99861 7.34605 -0.008499 -0.016391 -0.007826
7.12321 4.86749 3.90801 -0.002044 -0.003024 -0.006322
2.48169 6.81583 5.39964 -0.022063 0.029709 0.013197
5.79668 9.66532 3.47084 0.007040 0.023870 0.006418
4.40676 8.62971 3.02831 -0.020573 -0.003662 -0.001213
6.05519 8.19517 2.48013 0.014886 -0.005360 -0.014592
5.38521 7.83713 7.55422 -0.005151 -0.001249 0.004592
7.02389 7.40976 6.98470 0.000955 -0.003928 0.001091
6.24138 6.44010 8.27635 0.002237 -0.007351 0.001973
7.76353 5.68461 3.54143 -0.007389 0.004442 -0.003367
7.24522 3.98707 3.26329 0.001698 0.003690 -0.003307
7.40917 4.60594 4.93820 -0.000277 -0.000562 -0.002304
2.81704 7.71987 5.93655 -0.001840 0.000609 -0.009385
2.16809 6.06202 6.13889 0.009129 -0.005548 0.000571
1.61704 7.08599 4.77572 0.008130 -0.016620 -0.004620
4.78266 3.73140 3.61520 0.001461 -0.006085 0.008446
-----------------------------------------------------------------------------------
total drift: -0.000519 0.014131 -0.001816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0697317824 eV
energy without entropy= -116.0133543748 energy(sigma->0) = -116.05093931
d Force = 0.4368282E-04[-0.271E-05, 0.901E-04] d Energy = 0.4294286E-04 0.740E-06
d Force =-0.3386469E-01[-0.336E-01,-0.341E-01] d Ewald =-0.3386470E-01 0.112E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9553982E-04 (-0.1119466E-02)
number of electron 57.0000114 magnetization
augmentation part 3.0697057 magnetization
free energy = -0.116069829152E+03 energy without entropy= -0.116013451721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2084982E-04 (-0.2546816E-04)
number of electron 57.0000114 magnetization
augmentation part 3.0697305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9965
0.9965
free energy = -0.116069850001E+03 energy without entropy= -0.116013472519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 214( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2324165E-05 (-0.8797046E-06)
number of electron 57.0000114 magnetization
augmentation part 3.0697305 magnetization
free energy = -0.116069847677E+03 energy without entropy= -0.116013470170E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5968 2 -79.7894 3 -79.7737 4 -80.2548 5 -79.7164
6 -58.8631 7 -58.8955 8 -58.9698 9 -58.9258 10 -41.1019
11 -41.1249 12 -41.1450 13 -41.1463 14 -41.1222 15 -41.1501
16 -41.3162 17 -41.2032 18 -41.2080 19 -41.2505 20 -41.1011
21 -41.1737 22 -39.1514
E-fermi : -2.9112 XC(G=0): -2.5387 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2663 2.00000
4 -24.2083 2.00000
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25 -6.4671 2.00000
26 -6.2328 2.00000
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28 -5.7203 2.00000
29 -2.9142 1.02503
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2281 2.00000
2 -24.4548 2.00000
3 -24.2664 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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25 -6.4680 2.00000
26 -6.2304 2.00000
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39 2.2632 -0.00000
40 2.3055 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.890 -6.851 0.007 0.103 -0.079 -0.009 -0.044 0.029
-6.851 3.826 0.034 -0.047 0.046 -0.004 0.022 -0.016
0.007 0.034 5.815 0.059 0.236 -1.907 -0.033 -0.104
0.103 -0.047 0.059 5.893 0.325 -0.033 -1.935 -0.138
-0.079 0.046 0.236 0.325 5.935 -0.104 -0.138 -1.929
-0.009 -0.004 -1.907 -0.033 -0.104 0.649 0.014 0.042
-0.044 0.022 -0.033 -1.935 -0.138 0.014 0.660 0.054
0.029 -0.016 -0.104 -0.138 -1.929 0.042 0.054 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.02145 350.80036 618.76514 -178.35351 73.65162 -46.97091
Hartree 1510.95713 1166.23790 1346.04709 -128.46468 43.90739 -46.14765
E(xc) -233.52805 -233.65634 -233.59058 -0.00887 0.16208 0.04898
Local -2954.59001 -2147.05690 -2584.51941 302.26251 -111.91040 95.02966
n-local -115.64965 -119.78640 -117.59952 -1.26958 0.68278 0.07118
augment 21.76225 22.79781 22.07235 0.33984 -0.42330 -0.11831
Kinetic 929.16870 944.51885 932.96840 5.44484 -6.02515 -1.89028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6106592 -3.8971950 -3.6090040 -0.0494459 0.0450075 0.0226741
in kB -5.7849163 -6.2439974 -5.7822644 -0.0792211 0.0721101 0.0363280
external PRESSURE = -5.9370594 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.194E+02 0.426E+01 -.131E+02 -.173E+02 -.310E+01 0.250E+00 -.210E+01 -.115E+01 0.870E-03 -.276E-02 -.161E-03
-.119E+03 -.199E+03 -.436E+02 0.138E+03 0.211E+03 0.698E+02 -.182E+02 -.115E+02 -.261E+02 -.102E-01 -.216E-02 -.143E-01
-.211E+01 0.168E+03 -.191E+03 -.471E+01 -.200E+03 0.199E+03 0.682E+01 0.319E+02 -.746E+01 0.743E-02 -.114E-01 -.101E-01
0.334E+02 0.165E+03 0.180E+03 -.555E+02 -.176E+03 -.202E+03 0.222E+02 0.106E+02 0.219E+02 -.627E-02 0.900E-02 0.744E-02
0.191E+03 0.969E+02 0.138E+03 -.198E+03 -.115E+03 -.168E+03 0.688E+01 0.184E+02 0.297E+02 0.164E-02 -.110E-01 0.115E-01
-.106E+01 -.156E+03 0.160E+03 0.567E-01 0.160E+03 -.166E+03 0.986E+00 -.392E+01 0.571E+01 0.740E-03 0.125E-03 -.230E-02
-.832E+02 -.844E+02 -.186E+03 0.861E+02 0.887E+02 0.190E+03 -.289E+01 -.434E+01 -.476E+01 0.817E-03 0.798E-03 -.146E-02
-.188E+03 0.106E+03 0.441E+02 0.195E+03 -.109E+03 -.439E+02 -.699E+01 0.252E+01 -.232E+00 0.630E-03 -.203E-02 0.377E-02
0.190E+03 -.500E+02 -.852E+02 -.195E+03 0.521E+02 0.891E+02 0.521E+01 -.211E+01 -.396E+01 0.216E-02 -.287E-02 0.903E-03
-.196E+02 -.753E+02 0.894E+01 0.213E+02 0.807E+02 -.810E+01 -.167E+01 -.541E+01 -.829E+00 -.138E-03 -.741E-03 -.761E-03
0.604E+02 -.288E+02 0.417E+02 -.659E+02 0.288E+02 -.432E+02 0.543E+01 -.443E-01 0.146E+01 0.995E-03 0.520E-03 -.317E-03
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0.281E+02 -.602E+02 -.426E+02 -.316E+02 0.645E+02 0.437E+02 0.344E+01 -.430E+01 -.109E+01 -.179E-03 0.416E-03 -.425E-03
-.700E+02 -.346E+02 -.118E+02 0.749E+02 0.368E+02 0.100E+02 -.488E+01 -.215E+01 0.183E+01 0.405E-03 0.122E-03 -.225E-03
-.197E+02 0.242E+02 -.710E+02 0.206E+02 -.271E+02 0.759E+02 -.897E+00 0.289E+01 -.483E+01 0.112E-03 -.804E-04 0.503E-03
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-.293E+02 0.627E+02 0.437E+02 0.299E+02 -.673E+02 -.470E+02 -.634E+00 0.461E+01 0.335E+01 -.297E-03 -.661E-03 0.558E-03
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0.176E+02 -.618E+02 -.432E+02 -.160E+02 0.663E+02 0.459E+02 -.160E+01 -.458E+01 -.273E+01 0.676E-03 -.576E-03 0.684E-03
0.438E+02 0.401E+02 -.530E+02 -.454E+02 -.439E+02 0.568E+02 0.161E+01 0.386E+01 -.378E+01 -.365E-03 -.717E-03 0.233E-04
0.674E+02 -.213E+02 0.273E+02 -.718E+02 0.227E+02 -.305E+02 0.446E+01 -.138E+01 0.321E+01 -.417E-03 0.357E-03 0.416E-04
0.226E+02 0.478E+02 0.168E+02 -.227E+02 -.478E+02 -.168E+02 0.634E-01 -.138E-01 0.258E-01 -.307E-04 0.136E-03 -.363E-03
-----------------------------------------------------------------------------------------------
-.119E+02 -.324E+02 -.111E+02 0.000E+00 0.355E-13 -.711E-13 0.119E+02 0.324E+02 0.111E+02 -.188E-02 -.236E-01 -.345E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09558 6.40681 4.84626 0.003263 -0.001839 0.015607
5.69367 7.90304 4.52139 0.014501 -0.005117 -0.007069
5.50278 6.08998 6.39749 0.008148 0.017346 0.008654
5.73939 5.25194 3.83729 -0.009004 0.002294 -0.001350
3.49547 6.28075 4.54831 -0.001536 -0.002708 -0.007961
5.47215 8.62908 3.30808 -0.012413 0.001850 -0.003987
6.06841 6.99835 7.34616 -0.003747 -0.014170 -0.002227
7.12316 4.86759 3.90778 0.004478 -0.001550 -0.009139
2.48156 6.81603 5.39970 -0.012455 0.026671 0.002246
5.79639 9.66566 3.47109 0.005383 0.015643 0.004401
4.40660 8.62942 3.02832 -0.013759 -0.004777 0.001505
6.05542 8.19541 2.47947 0.010225 -0.002498 -0.003582
5.38546 7.83683 7.55482 -0.009468 0.003164 0.005558
7.02362 7.40953 6.98489 0.004971 -0.002183 -0.001321
6.24158 6.43975 8.27620 0.002463 -0.009309 0.005867
7.76289 5.68522 3.54114 -0.005646 0.002305 -0.001022
7.24549 3.98760 3.26260 0.002624 0.002105 -0.002910
7.40929 4.60579 4.93785 0.000823 -0.000332 -0.002917
2.81627 7.72052 5.93594 0.000674 0.003494 -0.008153
2.16873 6.06244 6.13915 0.007405 -0.010273 0.005055
1.61707 7.08505 4.77547 0.001518 -0.014133 -0.005760
4.78273 3.73087 3.61645 0.001551 -0.005984 0.008504
-----------------------------------------------------------------------------------
total drift: -0.000167 0.011977 -0.002719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0698476772 eV
energy without entropy= -116.0134701695 energy(sigma->0) = -116.05105517
d Force = 0.1149116E-03[ 0.888E-04, 0.141E-03] d Energy = 0.1158948E-03-0.983E-06
d Force = 0.2530479E+00[ 0.253E+00, 0.253E+00] d Ewald = 0.2530479E+00-0.405E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000116 1 .order -0.000115 -0.000141 -0.000089
(g-gl).g = 0.345E-03 g.g = 0.353E-03 gl.gl = 0.497E-03
g(Force) = 0.353E-03 g(Stress)= 0.000E+00 ortho =-0.763E-05
gamma = 0.69438
trial = 0.40563
opt step = 1.09537 (harmonic = 1.09537) maximal distance =0.00338371
next E = -116.069922 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1389739E-04 (-0.3239363E-02)
number of electron 57.0000116 magnetization
augmentation part 3.0694240 magnetization
free energy = -0.116069863899E+03 energy without entropy= -0.116013486298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6060879E-04 (-0.7364080E-04)
number of electron 57.0000116 magnetization
augmentation part 3.0694662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
0.9943
free energy = -0.116069924508E+03 energy without entropy= -0.116013546838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 215( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.6407841E-05 (-0.2026610E-05)
number of electron 57.0000116 magnetization
augmentation part 3.0694662 magnetization
free energy = -0.116069918100E+03 energy without entropy= -0.116013540398E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5984 2 -79.7869 3 -79.7787 4 -80.2554 5 -79.7136
6 -58.8647 7 -58.8950 8 -58.9693 9 -58.9244 10 -41.0979
11 -41.1214 12 -41.1411 13 -41.1480 14 -41.1230 15 -41.1515
16 -41.3150 17 -41.2035 18 -41.2081 19 -41.2533 20 -41.1052
21 -41.1769 22 -39.1509
E-fermi : -2.9108 XC(G=0): -2.5389 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2269 2.00000
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3 -24.2635 2.00000
4 -24.2052 2.00000
5 -16.6891 2.00000
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10 -11.3998 2.00000
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36 1.2701 -0.00000
37 1.8652 -0.00000
38 1.8825 -0.00000
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40 2.1338 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2640 2.00000
4 -24.2057 2.00000
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24 -6.6113 2.00000
25 -6.4708 2.00000
26 -6.2348 2.00000
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29 -2.9088 0.98286
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31 0.2351 -0.00000
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33 1.0782 -0.00000
34 1.3421 -0.00000
35 1.3670 -0.00000
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40 2.1564 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2273 2.00000
2 -24.4566 2.00000
3 -24.2640 2.00000
4 -24.2058 2.00000
5 -16.6892 2.00000
6 -16.1151 2.00000
7 -16.0107 2.00000
8 -15.8963 2.00000
9 -12.5919 2.00000
10 -11.4006 2.00000
11 -11.2201 2.00000
12 -11.1986 2.00000
13 -10.3565 2.00000
14 -10.2390 2.00000
15 -10.1175 2.00000
16 -10.0706 2.00000
17 -10.0217 2.00000
18 -9.7915 2.00000
19 -9.6899 2.00000
20 -9.6137 2.00000
21 -7.6139 2.00000
22 -7.1390 2.00000
23 -6.8454 2.00000
24 -6.6115 2.00000
25 -6.4671 2.00000
26 -6.2328 2.00000
27 -6.0393 2.00000
28 -5.7212 2.00000
29 -2.9138 1.02499
30 -0.0840 -0.00000
31 0.3494 -0.00000
32 0.8609 -0.00000
33 0.9324 -0.00000
34 1.1939 -0.00000
35 1.2045 -0.00000
36 1.4664 -0.00000
37 1.5904 -0.00000
38 1.6987 -0.00000
39 1.9935 -0.00000
40 2.2852 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4566 2.00000
3 -24.2640 2.00000
4 -24.2058 2.00000
5 -16.6891 2.00000
6 -16.1145 2.00000
7 -16.0114 2.00000
8 -15.8963 2.00000
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10 -11.4002 2.00000
11 -11.2218 2.00000
12 -11.1989 2.00000
13 -10.3576 2.00000
14 -10.2411 2.00000
15 -10.1121 2.00000
16 -10.0711 2.00000
17 -10.0218 2.00000
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19 -9.6897 2.00000
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22 -7.1384 2.00000
23 -6.8452 2.00000
24 -6.6118 2.00000
25 -6.4698 2.00000
26 -6.2340 2.00000
27 -6.0396 2.00000
28 -5.7209 2.00000
29 -2.9070 0.96823
30 -0.0135 -0.00000
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32 0.8638 -0.00000
33 1.1815 -0.00000
34 1.2136 -0.00000
35 1.3409 -0.00000
36 1.4363 -0.00000
37 1.4907 -0.00000
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40 2.1996 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4566 2.00000
3 -24.2640 2.00000
4 -24.2057 2.00000
5 -16.6885 2.00000
6 -16.1148 2.00000
7 -16.0107 2.00000
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12 -11.1979 2.00000
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23 -6.8442 2.00000
24 -6.6112 2.00000
25 -6.4688 2.00000
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28 -5.7232 2.00000
29 -2.9148 1.03365
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35 1.3096 -0.00000
36 1.4494 -0.00000
37 1.5894 -0.00000
38 1.8516 -0.00000
39 1.9586 -0.00000
40 2.1213 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4565 2.00000
3 -24.2640 2.00000
4 -24.2057 2.00000
5 -16.6890 2.00000
6 -16.1147 2.00000
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8 -15.8963 2.00000
9 -12.5913 2.00000
10 -11.4005 2.00000
11 -11.2216 2.00000
12 -11.1987 2.00000
13 -10.3563 2.00000
14 -10.2402 2.00000
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19 -9.6896 2.00000
20 -9.6136 2.00000
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22 -7.1388 2.00000
23 -6.8455 2.00000
24 -6.6119 2.00000
25 -6.4674 2.00000
26 -6.2313 2.00000
27 -6.0395 2.00000
28 -5.7208 2.00000
29 -2.9131 1.01972
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39 1.9345 -0.00000
40 2.1321 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2273 2.00000
2 -24.4565 2.00000
3 -24.2639 2.00000
4 -24.2057 2.00000
5 -16.6884 2.00000
6 -16.1142 2.00000
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19 -9.6931 2.00000
20 -9.6137 2.00000
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24 -6.6119 2.00000
25 -6.4710 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2269 2.00000
2 -24.4562 2.00000
3 -24.2636 2.00000
4 -24.2054 2.00000
5 -16.6881 2.00000
6 -16.1142 2.00000
7 -16.0112 2.00000
8 -15.8975 2.00000
9 -12.5900 2.00000
10 -11.3991 2.00000
11 -11.2213 2.00000
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14 -10.2399 2.00000
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20 -9.6133 2.00000
21 -7.6152 2.00000
22 -7.1350 2.00000
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24 -6.6111 2.00000
25 -6.4681 2.00000
26 -6.2303 2.00000
27 -6.0385 2.00000
28 -5.7218 2.00000
29 -2.9137 1.02478
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36 1.2125 -0.00000
37 1.3565 -0.00000
38 2.0755 -0.00000
39 2.2633 -0.00000
40 2.3038 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.878 -6.844 0.010 0.111 -0.079 -0.010 -0.047 0.029
-6.844 3.822 0.033 -0.053 0.046 -0.003 0.024 -0.016
0.010 0.033 5.805 0.059 0.235 -1.903 -0.033 -0.104
0.111 -0.053 0.059 5.896 0.328 -0.033 -1.937 -0.140
-0.079 0.046 0.235 0.328 5.928 -0.104 -0.139 -1.926
-0.010 -0.003 -1.903 -0.033 -0.104 0.648 0.014 0.042
-0.047 0.024 -0.033 -1.937 -0.139 0.014 0.661 0.055
0.029 -0.016 -0.104 -0.140 -1.926 0.042 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.71930 350.12619 619.31043 -178.12274 73.82550 -46.67077
Hartree 1510.72500 1165.83243 1346.26599 -128.33738 43.95832 -46.07352
E(xc) -233.52371 -233.65183 -233.58548 -0.00829 0.16251 0.04912
Local -2954.06669 -2146.01447 -2585.23368 301.91820 -112.12154 94.69137
n-local -115.65434 -119.80101 -117.57914 -1.26899 0.68404 0.07597
augment 21.76130 22.79951 22.06676 0.33920 -0.42434 -0.11958
Kinetic 929.19541 944.54154 932.85881 5.43609 -6.04382 -1.90824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5962084 -3.9201019 -3.6487903 -0.0439081 0.0406807 0.0443618
in kB -5.7617636 -6.2806984 -5.8460091 -0.0703486 0.0651776 0.0710754
external PRESSURE = -5.9628237 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.196E+02 0.431E+01 -.130E+02 -.174E+02 -.314E+01 0.256E+00 -.212E+01 -.118E+01 0.684E-03 -.492E-02 0.840E-03
-.120E+03 -.200E+03 -.435E+02 0.138E+03 0.211E+03 0.696E+02 -.182E+02 -.115E+02 -.261E+02 -.186E-01 -.465E-02 -.235E-01
-.188E+01 0.168E+03 -.191E+03 -.500E+01 -.200E+03 0.199E+03 0.687E+01 0.319E+02 -.746E+01 0.131E-01 -.196E-01 -.173E-01
0.336E+02 0.165E+03 0.180E+03 -.558E+02 -.176E+03 -.202E+03 0.222E+02 0.106E+02 0.219E+02 -.113E-01 0.160E-01 0.149E-01
0.191E+03 0.967E+02 0.138E+03 -.198E+03 -.115E+03 -.168E+03 0.691E+01 0.183E+02 0.298E+02 0.155E-02 -.201E-01 0.226E-01
-.110E+01 -.156E+03 0.160E+03 0.989E-01 0.160E+03 -.166E+03 0.989E+00 -.391E+01 0.570E+01 0.513E-03 0.109E-03 -.339E-02
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-----------------------------------------------------------------------------------------------
-.120E+02 -.322E+02 -.111E+02 -.426E-13 0.782E-13 -.284E-13 0.120E+02 0.322E+02 0.111E+02 -.886E-02 -.423E-01 0.437E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09591 6.40639 4.84684 -0.004159 0.006039 -0.008141
5.69447 7.90298 4.52219 0.010404 -0.003719 -0.031261
5.50218 6.09041 6.39813 0.002662 0.001460 0.000011
5.73960 5.25132 3.83693 -0.030630 0.016195 0.012984
3.49563 6.28149 4.54760 0.000828 0.000472 0.005603
5.47235 8.62900 3.30795 -0.008942 0.002617 0.001728
6.06818 6.99790 7.34635 0.004153 -0.009646 0.008215
7.12306 4.86776 3.90738 0.015664 0.001605 -0.014359
2.48135 6.81638 5.39981 0.004124 0.019911 -0.016848
5.79590 9.66623 3.47150 0.002184 -0.000031 0.000944
4.40634 8.62892 3.02833 -0.001524 -0.006862 0.006468
6.05580 8.19582 2.47836 0.001773 0.002632 0.016135
5.38588 7.83630 7.55585 -0.016604 0.009961 0.007143
7.02315 7.40914 6.98522 0.011386 0.000329 -0.005176
6.24193 6.43914 8.27596 0.002727 -0.012631 0.012317
7.76179 5.68625 3.54064 -0.002674 -0.001253 0.002978
7.24595 3.98850 3.26142 0.004270 -0.001306 -0.002570
7.40949 4.60553 4.93727 0.002798 -0.000216 -0.003494
2.81496 7.72162 5.93491 0.005176 0.008879 -0.005673
2.16983 6.06316 6.13959 0.004650 -0.018242 0.012269
1.61714 7.08343 4.77505 -0.009980 -0.010222 -0.007943
4.78283 3.72996 3.61858 0.001715 -0.005972 0.008671
-----------------------------------------------------------------------------------
total drift: 0.001045 0.012403 -0.005238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0699180997 eV
energy without entropy= -116.0135403984 energy(sigma->0) = -116.05112553
d Force = 0.7437528E-04[-0.225E-05, 0.151E-03] d Energy = 0.7042251E-04 0.395E-05
d Force = 0.4310347E+00[ 0.432E+00, 0.431E+00] d Ewald = 0.4310345E+00 0.140E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7666920E-04 (-0.1988370E-02)
number of electron 57.0000120 magnetization
augmentation part 3.0692232 magnetization
free energy = -0.116070001177E+03 energy without entropy= -0.116013623999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3318606E-04 (-0.4071808E-04)
number of electron 57.0000120 magnetization
augmentation part 3.0692380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
1.0527
free energy = -0.116070034363E+03 energy without entropy= -0.116013657173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 216( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2588381E-05 (-0.8822122E-06)
number of electron 57.0000120 magnetization
augmentation part 3.0692380 magnetization
free energy = -0.116070031774E+03 energy without entropy= -0.116013654574E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5988 2 -79.7842 3 -79.7799 4 -80.2549 5 -79.7127
6 -58.8660 7 -58.8951 8 -58.9704 9 -58.9246 10 -41.0954
11 -41.1221 12 -41.1385 13 -41.1422 14 -41.1204 15 -41.1511
16 -41.3201 17 -41.2071 18 -41.2081 19 -41.2564 20 -41.0960
21 -41.1799 22 -39.1510
E-fermi : -2.9110 XC(G=0): -2.5392 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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25 -6.4680 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.875 -6.842 0.005 0.109 -0.080 -0.008 -0.046 0.029
-6.842 3.821 0.036 -0.051 0.047 -0.004 0.023 -0.016
0.005 0.036 5.801 0.061 0.234 -1.902 -0.034 -0.104
0.109 -0.051 0.061 5.898 0.327 -0.034 -1.937 -0.139
-0.080 0.047 0.234 0.327 5.926 -0.103 -0.139 -1.926
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-0.046 0.023 -0.034 -1.937 -0.139 0.015 0.661 0.055
0.029 -0.016 -0.104 -0.139 -1.926 0.041 0.055 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.50796 349.82561 619.51088 -178.00079 73.85798 -46.55647
Hartree 1510.61751 1165.59439 1346.33292 -128.28643 43.86944 -46.06408
E(xc) -233.51832 -233.64536 -233.57933 -0.00762 0.16193 0.04948
Local -2953.77007 -2145.49069 -2585.48798 301.76484 -112.04054 94.59937
n-local -115.63493 -119.79025 -117.55791 -1.27686 0.69042 0.07295
augment 21.76027 22.79987 22.06529 0.33957 -0.42497 -0.12014
Kinetic 929.15381 944.51231 932.80075 5.44000 -6.04973 -1.92143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6362406 -3.9465944 -3.6678603 -0.0272936 0.0645141 0.0596643
in kB -5.8259022 -6.3231440 -5.8765626 -0.0437292 0.1033630 0.0955928
external PRESSURE = -6.0085363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.195E+02 0.417E+01 -.130E+02 -.174E+02 -.303E+01 0.256E+00 -.209E+01 -.115E+01 0.627E-03 -.132E-02 0.342E-02
-.120E+03 -.199E+03 -.435E+02 0.138E+03 0.211E+03 0.696E+02 -.182E+02 -.115E+02 -.261E+02 -.159E-01 -.159E-02 0.975E-02
-.174E+01 0.168E+03 -.191E+03 -.517E+01 -.200E+03 0.198E+03 0.690E+01 0.319E+02 -.745E+01 0.661E-02 -.103E-01 -.917E-02
0.335E+02 0.166E+03 0.180E+03 -.557E+02 -.176E+03 -.202E+03 0.222E+02 0.106E+02 0.219E+02 0.228E-01 -.905E-02 -.325E-02
0.191E+03 0.966E+02 0.138E+03 -.198E+03 -.115E+03 -.168E+03 0.691E+01 0.183E+02 0.298E+02 -.364E-02 -.977E-02 0.881E-02
-.103E+01 -.156E+03 0.160E+03 0.263E-01 0.160E+03 -.166E+03 0.998E+00 -.391E+01 0.570E+01 0.653E-03 0.862E-03 -.102E-02
-.833E+02 -.844E+02 -.186E+03 0.862E+02 0.888E+02 0.190E+03 -.289E+01 -.433E+01 -.477E+01 -.133E-03 0.242E-02 -.280E-02
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0.190E+03 -.499E+02 -.852E+02 -.195E+03 0.521E+02 0.891E+02 0.521E+01 -.213E+01 -.395E+01 -.577E-05 -.546E-02 0.478E-02
-.195E+02 -.752E+02 0.889E+01 0.212E+02 0.806E+02 -.806E+01 -.166E+01 -.540E+01 -.832E+00 0.219E-03 -.134E-04 -.337E-03
0.604E+02 -.287E+02 0.417E+02 -.658E+02 0.287E+02 -.431E+02 0.543E+01 -.395E-01 0.146E+01 -.646E-04 0.524E-03 -.312E-03
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0.281E+02 -.602E+02 -.426E+02 -.315E+02 0.645E+02 0.437E+02 0.343E+01 -.430E+01 -.110E+01 0.440E-03 -.380E-03 -.122E-02
-.700E+02 -.346E+02 -.118E+02 0.749E+02 0.368E+02 0.100E+02 -.488E+01 -.215E+01 0.183E+01 -.483E-03 -.130E-03 -.251E-03
-.198E+02 0.243E+02 -.710E+02 0.207E+02 -.272E+02 0.759E+02 -.903E+00 0.289E+01 -.483E+01 -.995E-04 0.184E-03 -.316E-03
-.642E+02 -.279E+02 0.321E+02 0.675E+02 0.321E+02 -.340E+02 -.330E+01 -.415E+01 0.188E+01 0.934E-03 -.103E-02 0.727E-03
-.293E+02 0.627E+02 0.438E+02 0.299E+02 -.673E+02 -.471E+02 -.638E+00 0.461E+01 0.336E+01 -.247E-03 -.425E-03 0.125E-02
-.461E+02 0.379E+02 -.501E+02 0.475E+02 -.393E+02 0.554E+02 -.149E+01 0.139E+01 -.529E+01 -.405E-03 0.109E-03 -.268E-04
0.177E+02 -.618E+02 -.431E+02 -.161E+02 0.664E+02 0.458E+02 -.159E+01 -.459E+01 -.273E+01 0.536E-03 -.127E-02 0.103E-02
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0.675E+02 -.211E+02 0.274E+02 -.719E+02 0.225E+02 -.306E+02 0.447E+01 -.136E+01 0.322E+01 -.257E-03 0.120E-03 0.613E-03
0.226E+02 0.478E+02 0.167E+02 -.227E+02 -.478E+02 -.167E+02 0.634E-01 -.136E-01 0.260E-01 0.187E-03 -.102E-03 -.505E-03
-----------------------------------------------------------------------------------------------
-.120E+02 -.322E+02 -.112E+02 -.142E-13 -.568E-13 0.711E-14 0.120E+02 0.323E+02 0.112E+02 0.109E-01 -.408E-01 0.160E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09602 6.40627 4.84700 -0.005874 0.021148 -0.006463
5.69526 7.90284 4.52190 0.005716 -0.009310 -0.027849
5.50186 6.09073 6.39854 -0.002913 -0.010132 -0.011793
5.73893 5.25134 3.83704 -0.006559 0.002785 0.009349
3.49575 6.28198 4.54729 0.000442 0.005373 0.010921
5.47224 8.62901 3.30792 -0.000606 0.006947 -0.001093
6.06814 6.99736 7.34669 0.005188 0.013802 0.013245
7.12341 4.86791 3.90674 -0.010272 0.003114 0.000759
2.48131 6.81714 5.39944 0.003393 -0.018074 -0.000587
5.79564 9.66660 3.47180 -0.002391 -0.010751 -0.002289
4.40613 8.62842 3.02851 0.001796 -0.006649 0.006760
6.05609 8.19615 2.47806 -0.004656 0.007324 0.021889
5.38571 7.83623 7.55670 -0.007000 -0.000577 0.005870
7.02315 7.40890 6.98529 0.007232 -0.001466 -0.002645
6.24223 6.43842 8.27612 0.002851 -0.013290 0.013460
7.76101 5.68689 3.54040 0.005141 0.006515 -0.000841
7.24636 3.98905 3.26059 0.002908 -0.005302 -0.006961
7.40970 4.60536 4.93680 0.002766 0.001428 -0.010074
2.81424 7.72257 5.93409 0.007751 0.015822 -0.004831
2.17066 6.06314 6.14020 0.010143 0.002110 -0.004189
1.61692 7.08212 4.77457 -0.016879 -0.004918 -0.011182
4.78295 3.72922 3.62019 0.001823 -0.005897 0.008543
-----------------------------------------------------------------------------------
total drift: -0.001841 0.014046 0.000513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0700317744 eV
energy without entropy= -116.0136545740 energy(sigma->0) = -116.05123937
d Force = 0.1152186E-03[ 0.639E-04, 0.167E-03] d Energy = 0.1136747E-03 0.154E-05
d Force = 0.3114756E+00[ 0.312E+00, 0.311E+00] d Ewald = 0.3114756E+00 0.670E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000114 1 .order -0.000115 -0.000167 -0.000064
(g-gl).g = 0.291E-03 g.g = 0.309E-03 gl.gl = 0.353E-03
g(Force) = 0.309E-03 g(Stress)= 0.000E+00 ortho =-0.326E-05
gamma = 0.82498
trial = 0.54358
opt step = 0.88233 (harmonic = 0.88233) maximal distance =0.00261768
next E = -116.070053 (d E = -0.00014)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4609846E-05 (-0.7592637E-03)
number of electron 57.0000122 magnetization
augmentation part 3.0690706 magnetization
free energy = -0.116070038973E+03 energy without entropy= -0.116013662085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1220358E-04 (-0.1457292E-04)
number of electron 57.0000122 magnetization
augmentation part 3.0690730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
1.1137
free energy = -0.116070051176E+03 energy without entropy= -0.116013674276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 217( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.8839834E-06 (-0.2781308E-06)
number of electron 57.0000122 magnetization
augmentation part 3.0690730 magnetization
free energy = -0.116070050292E+03 energy without entropy= -0.116013673380E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5985 2 -79.7829 3 -79.7807 4 -80.2545 5 -79.7127
6 -58.8656 7 -58.8955 8 -58.9718 9 -58.9249 10 -41.0929
11 -41.1214 12 -41.1361 13 -41.1390 14 -41.1189 15 -41.1505
16 -41.3239 17 -41.2101 18 -41.2096 19 -41.2581 20 -41.0913
21 -41.1814 22 -39.1511
E-fermi : -2.9110 XC(G=0): -2.5395 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2636 2.00000
4 -24.2047 2.00000
5 -16.6889 2.00000
6 -16.1139 2.00000
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8 -15.8970 2.00000
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36 1.2697 -0.00000
37 1.8637 -0.00000
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39 2.0631 -0.00000
40 2.1333 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2641 2.00000
4 -24.2052 2.00000
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24 -6.6105 2.00000
25 -6.4723 2.00000
26 -6.2306 2.00000
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28 -5.7222 2.00000
29 -2.9090 0.98260
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33 1.0767 -0.00000
34 1.3418 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4513 2.00000
3 -24.2640 2.00000
4 -24.2052 2.00000
5 -16.6890 2.00000
6 -16.1143 2.00000
7 -16.0065 2.00000
8 -15.8972 2.00000
9 -12.5898 2.00000
10 -11.3987 2.00000
11 -11.2196 2.00000
12 -11.1962 2.00000
13 -10.3568 2.00000
14 -10.2370 2.00000
15 -10.1166 2.00000
16 -10.0675 2.00000
17 -10.0206 2.00000
18 -9.7884 2.00000
19 -9.6889 2.00000
20 -9.6129 2.00000
21 -7.6187 2.00000
22 -7.1405 2.00000
23 -6.8458 2.00000
24 -6.6108 2.00000
25 -6.4686 2.00000
26 -6.2285 2.00000
27 -6.0381 2.00000
28 -5.7201 2.00000
29 -2.9140 1.02527
30 -0.0837 -0.00000
31 0.3483 -0.00000
32 0.8613 -0.00000
33 0.9320 -0.00000
34 1.1929 -0.00000
35 1.2037 -0.00000
36 1.4648 -0.00000
37 1.5894 -0.00000
38 1.6981 -0.00000
39 1.9932 -0.00000
40 2.2860 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4513 2.00000
3 -24.2641 2.00000
4 -24.2052 2.00000
5 -16.6890 2.00000
6 -16.1137 2.00000
7 -16.0071 2.00000
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10 -11.3984 2.00000
11 -11.2213 2.00000
12 -11.1964 2.00000
13 -10.3579 2.00000
14 -10.2391 2.00000
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16 -10.0679 2.00000
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19 -9.6887 2.00000
20 -9.6133 2.00000
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22 -7.1398 2.00000
23 -6.8455 2.00000
24 -6.6110 2.00000
25 -6.4713 2.00000
26 -6.2298 2.00000
27 -6.0384 2.00000
28 -5.7198 2.00000
29 -2.9073 0.96798
30 -0.0140 -0.00000
31 0.1391 -0.00000
32 0.8624 -0.00000
33 1.1812 -0.00000
34 1.2130 -0.00000
35 1.3397 -0.00000
36 1.4358 -0.00000
37 1.4902 -0.00000
38 1.7202 -0.00000
39 1.8099 -0.00000
40 2.1967 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4513 2.00000
3 -24.2641 2.00000
4 -24.2051 2.00000
5 -16.6883 2.00000
6 -16.1140 2.00000
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8 -15.8986 2.00000
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18 -9.7880 2.00000
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23 -6.8446 2.00000
24 -6.6104 2.00000
25 -6.4702 2.00000
26 -6.2280 2.00000
27 -6.0379 2.00000
28 -5.7220 2.00000
29 -2.9150 1.03389
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31 0.2940 -0.00000
32 0.5796 -0.00000
33 0.7922 -0.00000
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35 1.3091 -0.00000
36 1.4496 -0.00000
37 1.5888 -0.00000
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39 1.9576 -0.00000
40 2.1192 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4512 2.00000
3 -24.2641 2.00000
4 -24.2052 2.00000
5 -16.6888 2.00000
6 -16.1139 2.00000
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8 -15.8973 2.00000
9 -12.5891 2.00000
10 -11.3987 2.00000
11 -11.2211 2.00000
12 -11.1962 2.00000
13 -10.3566 2.00000
14 -10.2382 2.00000
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20 -9.6129 2.00000
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23 -6.8460 2.00000
24 -6.6111 2.00000
25 -6.4688 2.00000
26 -6.2270 2.00000
27 -6.0382 2.00000
28 -5.7197 2.00000
29 -2.9134 1.02001
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39 1.9327 -0.00000
40 2.1315 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4513 2.00000
3 -24.2640 2.00000
4 -24.2052 2.00000
5 -16.6882 2.00000
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19 -9.6921 2.00000
20 -9.6130 2.00000
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25 -6.4725 2.00000
26 -6.2295 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4510 2.00000
3 -24.2637 2.00000
4 -24.2048 2.00000
5 -16.6880 2.00000
6 -16.1134 2.00000
7 -16.0070 2.00000
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10 -11.3973 2.00000
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14 -10.2379 2.00000
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20 -9.6125 2.00000
21 -7.6199 2.00000
22 -7.1365 2.00000
23 -6.8442 2.00000
24 -6.6104 2.00000
25 -6.4695 2.00000
26 -6.2261 2.00000
27 -6.0373 2.00000
28 -5.7207 2.00000
29 -2.9140 1.02502
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36 1.2114 -0.00000
37 1.3549 -0.00000
38 2.0738 -0.00000
39 2.2636 -0.00000
40 2.3026 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.875 -6.843 0.002 0.106 -0.080 -0.007 -0.045 0.029
-6.843 3.821 0.038 -0.050 0.047 -0.005 0.023 -0.016
0.002 0.038 5.800 0.063 0.233 -1.901 -0.034 -0.103
0.106 -0.050 0.063 5.899 0.327 -0.034 -1.938 -0.139
-0.080 0.047 0.233 0.327 5.925 -0.103 -0.139 -1.925
-0.007 -0.005 -1.901 -0.034 -0.103 0.647 0.015 0.041
-0.045 0.023 -0.034 -1.938 -0.139 0.015 0.661 0.055
0.029 -0.016 -0.103 -0.139 -1.925 0.041 0.055 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.37610 349.63832 619.63556 -177.92488 73.87823 -46.48518
Hartree 1510.55608 1165.44512 1346.37565 -128.25415 43.81797 -46.05640
E(xc) -233.51439 -233.64074 -233.57484 -0.00729 0.16169 0.04964
Local -2953.58907 -2145.16164 -2585.64641 301.66746 -111.99288 94.53861
n-local -115.62148 -119.78609 -117.54815 -1.28177 0.69362 0.07176
augment 21.75970 22.80042 22.06462 0.33977 -0.42531 -0.12060
Kinetic 929.13058 944.49969 932.76960 5.44185 -6.05283 -1.93029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6549584 -3.9573844 -3.6764500 -0.0190052 0.0805002 0.0675365
in kB -5.8558914 -6.3404315 -5.8903249 -0.0304496 0.1289756 0.1082054
external PRESSURE = -6.0288826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.195E+02 0.409E+01 -.130E+02 -.174E+02 -.295E+01 0.258E+00 -.208E+01 -.114E+01 0.589E-03 -.121E-02 0.179E-02
-.120E+03 -.199E+03 -.435E+02 0.138E+03 0.211E+03 0.696E+02 -.182E+02 -.115E+02 -.261E+02 -.876E-02 -.164E-02 0.446E-02
-.165E+01 0.168E+03 -.191E+03 -.528E+01 -.200E+03 0.198E+03 0.692E+01 0.319E+02 -.744E+01 0.410E-02 -.705E-02 -.573E-02
0.334E+02 0.166E+03 0.180E+03 -.556E+02 -.176E+03 -.202E+03 0.222E+02 0.106E+02 0.219E+02 0.119E-01 -.451E-02 -.145E-02
0.191E+03 0.965E+02 0.138E+03 -.198E+03 -.115E+03 -.168E+03 0.692E+01 0.183E+02 0.298E+02 -.181E-02 -.644E-02 0.493E-02
-.980E+00 -.156E+03 0.160E+03 -.189E-01 0.160E+03 -.166E+03 0.100E+01 -.391E+01 0.570E+01 0.476E-03 0.926E-04 -.437E-03
-.833E+02 -.844E+02 -.186E+03 0.862E+02 0.888E+02 0.190E+03 -.290E+01 -.433E+01 -.477E+01 0.580E-04 0.738E-03 -.179E-02
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0.190E+03 -.500E+02 -.852E+02 -.195E+03 0.521E+02 0.891E+02 0.521E+01 -.214E+01 -.395E+01 -.285E-03 -.307E-02 0.255E-02
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-----------------------------------------------------------------------------------------------
-.120E+02 -.323E+02 -.112E+02 0.121E-12 0.853E-13 -.711E-14 0.120E+02 0.323E+02 0.112E+02 0.775E-02 -.278E-01 0.707E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09608 6.40620 4.84710 -0.006621 0.030282 -0.006032
5.69575 7.90275 4.52171 0.003226 -0.013874 -0.025101
5.50166 6.09093 6.39879 -0.005650 -0.016184 -0.018580
5.73852 5.25136 3.83710 0.010074 -0.007337 0.006260
3.49583 6.28229 4.54710 -0.000235 0.008864 0.013369
5.47217 8.62902 3.30790 0.005757 0.009870 -0.003024
6.06811 6.99702 7.34690 0.005029 0.028509 0.016211
7.12363 4.86800 3.90635 -0.027668 0.004012 0.011173
2.48129 6.81760 5.39921 0.002655 -0.040732 0.009263
5.79548 9.66683 3.47198 -0.005089 -0.016665 -0.003913
4.40600 8.62810 3.02862 0.002781 -0.006545 0.007012
6.05628 8.19636 2.47787 -0.008278 0.009944 0.025103
5.38561 7.83618 7.55723 -0.000274 -0.008194 0.005029
7.02315 7.40875 6.98534 0.003583 -0.002966 -0.000481
6.24241 6.43797 8.27622 0.002711 -0.013298 0.013638
7.76052 5.68729 3.54024 0.009744 0.011241 -0.002877
7.24661 3.98939 3.26007 0.001787 -0.007347 -0.008990
7.40982 4.60525 4.93650 0.002447 0.002646 -0.014718
2.81380 7.72316 5.93357 0.009039 0.019732 -0.004251
2.17118 6.06314 6.14057 0.014024 0.015719 -0.015199
1.61678 7.08130 4.77427 -0.020931 -0.001839 -0.012604
4.78302 3.72875 3.62120 0.001890 -0.005839 0.008713
-----------------------------------------------------------------------------------
total drift: -0.001606 0.015251 -0.001283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0700502922 eV
energy without entropy= -116.0136733800 energy(sigma->0) = -116.05125799
d Force = 0.1980773E-04[-0.224E-06, 0.398E-04] d Energy = 0.1851783E-04 0.129E-05
d Force = 0.1944642E+00[ 0.195E+00, 0.194E+00] d Ewald = 0.1944643E+00-0.178E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.8305468E-04 (-0.6690853E-03)
number of electron 57.0000125 magnetization
augmentation part 3.0690049 magnetization
free energy = -0.116070134231E+03 energy without entropy= -0.116013757596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1036101E-04 (-0.1231517E-04)
number of electron 57.0000125 magnetization
augmentation part 3.0689986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
1.0957
free energy = -0.116070144592E+03 energy without entropy= -0.116013767948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 218( 3) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.4712351E-06 (-0.3278380E-06)
number of electron 57.0000125 magnetization
augmentation part 3.0689986 magnetization
free energy = -0.116070144121E+03 energy without entropy= -0.116013767480E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5980 2 -79.7830 3 -79.7804 4 -80.2534 5 -79.7126
6 -58.8655 7 -58.8963 8 -58.9723 9 -58.9253 10 -41.0934
11 -41.1211 12 -41.1364 13 -41.1391 14 -41.1188 15 -41.1495
16 -41.3241 17 -41.2100 18 -41.2108 19 -41.2557 20 -41.0916
21 -41.1794 22 -39.1509
E-fermi : -2.9109 XC(G=0): -2.5398 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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4 -24.2053 2.00000
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25 -6.4686 2.00000
26 -6.2279 2.00000
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28 -5.7201 2.00000
29 -2.9139 1.02536
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.2053 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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39 2.2632 -0.00000
40 2.3026 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.001
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.001 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.877 -6.844 0.002 0.105 -0.081 -0.007 -0.045 0.029
-6.844 3.822 0.038 -0.049 0.047 -0.005 0.022 -0.016
0.002 0.038 5.801 0.062 0.233 -1.901 -0.034 -0.103
0.105 -0.049 0.062 5.900 0.327 -0.034 -1.938 -0.139
-0.081 0.047 0.233 0.327 5.926 -0.103 -0.139 -1.926
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-0.045 0.022 -0.034 -1.938 -0.139 0.015 0.661 0.055
0.029 -0.016 -0.103 -0.139 -1.926 0.041 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.41978 349.53253 619.60518 -177.87480 73.65760 -46.59997
Hartree 1510.56293 1165.36666 1346.37036 -128.22692 43.70537 -46.11782
E(xc) -233.51173 -233.63821 -233.57260 -0.00741 0.16132 0.04944
Local -2953.63353 -2144.98355 -2585.62050 301.59201 -111.67429 94.70661
n-local -115.61264 -119.77830 -117.54157 -1.27871 0.69033 0.07248
augment 21.75889 22.80066 22.06528 0.33951 -0.42428 -0.12035
Kinetic 929.10179 944.48457 932.76547 5.43850 -6.03652 -1.92937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6669736 -3.9681151 -3.6808610 -0.0178166 0.0795291 0.0610268
in kB -5.8751420 -6.3576240 -5.8973920 -0.0285453 0.1274197 0.0977758
external PRESSURE = -6.0433860 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.195E+02 0.403E+01 -.129E+02 -.174E+02 -.290E+01 0.260E+00 -.208E+01 -.114E+01 -.977E-04 0.238E-03 0.128E-02
-.120E+03 -.199E+03 -.435E+02 0.138E+03 0.211E+03 0.695E+02 -.182E+02 -.115E+02 -.261E+02 -.875E-02 0.472E-02 0.982E-02
-.163E+01 0.168E+03 -.191E+03 -.531E+01 -.200E+03 0.198E+03 0.693E+01 0.319E+02 -.744E+01 0.535E-02 0.383E-03 0.353E-04
0.334E+02 0.166E+03 0.180E+03 -.556E+02 -.176E+03 -.202E+03 0.222E+02 0.106E+02 0.219E+02 0.672E-02 -.431E-03 -.238E-02
0.191E+03 0.964E+02 0.138E+03 -.198E+03 -.115E+03 -.168E+03 0.691E+01 0.183E+02 0.298E+02 -.197E-02 -.719E-02 0.669E-03
-.922E+00 -.156E+03 0.160E+03 -.790E-01 0.160E+03 -.166E+03 0.101E+01 -.391E+01 0.570E+01 -.530E-03 -.515E-04 0.255E-03
-.833E+02 -.844E+02 -.186E+03 0.862E+02 0.887E+02 0.190E+03 -.290E+01 -.433E+01 -.477E+01 0.117E-03 0.776E-03 -.172E-02
-.188E+03 0.106E+03 0.442E+02 0.195E+03 -.109E+03 -.440E+02 -.700E+01 0.251E+01 -.212E+00 0.153E-02 -.213E-02 0.146E-02
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-.195E+02 -.752E+02 0.887E+01 0.212E+02 0.806E+02 -.804E+01 -.165E+01 -.540E+01 -.834E+00 0.210E-03 0.174E-03 0.313E-04
0.604E+02 -.287E+02 0.417E+02 -.658E+02 0.287E+02 -.431E+02 0.543E+01 -.352E-01 0.146E+01 -.145E-03 0.152E-03 -.107E-03
-.357E+02 -.153E+01 0.692E+02 0.386E+02 -.607E+00 -.734E+02 -.294E+01 0.215E+01 0.422E+01 0.102E-03 -.383E-03 -.226E-03
0.281E+02 -.602E+02 -.426E+02 -.315E+02 0.645E+02 0.437E+02 0.343E+01 -.429E+01 -.110E+01 0.205E-03 0.331E-04 -.717E-03
-.700E+02 -.346E+02 -.118E+02 0.748E+02 0.368E+02 0.100E+02 -.488E+01 -.215E+01 0.183E+01 -.245E-03 0.508E-04 -.151E-03
-.198E+02 0.243E+02 -.710E+02 0.207E+02 -.272E+02 0.758E+02 -.904E+00 0.289E+01 -.482E+01 -.149E-04 0.260E-03 -.287E-03
-.642E+02 -.280E+02 0.321E+02 0.675E+02 0.322E+02 -.340E+02 -.330E+01 -.416E+01 0.188E+01 0.556E-03 -.671E-03 0.314E-03
-.293E+02 0.626E+02 0.438E+02 0.299E+02 -.672E+02 -.471E+02 -.640E+00 0.461E+01 0.336E+01 0.102E-03 -.148E-03 0.618E-03
-.461E+02 0.379E+02 -.501E+02 0.475E+02 -.393E+02 0.553E+02 -.149E+01 0.139E+01 -.529E+01 0.113E-03 -.315E-04 0.934E-04
0.177E+02 -.619E+02 -.431E+02 -.161E+02 0.665E+02 0.458E+02 -.159E+01 -.460E+01 -.272E+01 0.269E-03 -.723E-03 0.277E-03
0.436E+02 0.400E+02 -.531E+02 -.452E+02 -.439E+02 0.568E+02 0.158E+01 0.385E+01 -.378E+01 -.373E-03 -.805E-04 -.158E-03
0.675E+02 -.210E+02 0.274E+02 -.720E+02 0.224E+02 -.306E+02 0.447E+01 -.135E+01 0.322E+01 0.229E-03 0.233E-03 0.361E-03
0.226E+02 0.478E+02 0.166E+02 -.227E+02 -.478E+02 -.166E+02 0.634E-01 -.136E-01 0.260E-01 -.517E-04 -.333E-04 -.407E-03
-----------------------------------------------------------------------------------------------
-.119E+02 -.323E+02 -.112E+02 0.284E-13 -.711E-14 0.888E-13 0.119E+02 0.323E+02 0.112E+02 0.308E-02 -.478E-02 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09609 6.40641 4.84714 -0.005269 0.026905 -0.006266
5.69624 7.90255 4.52131 0.002826 -0.011915 -0.020526
5.50143 6.09097 6.39886 -0.003758 -0.012834 -0.015168
5.73822 5.25130 3.83722 0.016012 -0.011009 0.005579
3.49589 6.28265 4.54704 0.000601 0.008261 0.011928
5.47216 8.62911 3.30785 0.004769 0.007450 -0.002589
6.06813 6.99696 7.34725 0.004178 0.023850 0.014155
7.12358 4.86813 3.90608 -0.030699 0.005110 0.008890
2.48130 6.81767 5.39908 -0.001062 -0.034226 0.009580
5.79528 9.66690 3.47212 -0.005460 -0.015143 -0.003969
4.40590 8.62775 3.02879 0.004375 -0.005464 0.006557
6.05637 8.19665 2.47792 -0.007951 0.010328 0.021728
5.38551 7.83606 7.55778 0.002008 -0.009823 0.005110
7.02318 7.40858 6.98538 0.001447 -0.002771 0.001216
6.24261 6.43743 8.27644 0.001781 -0.009770 0.009467
7.76016 5.68776 3.54007 0.009273 0.010275 -0.002246
7.24687 3.98965 3.25950 -0.000230 -0.004502 -0.007413
7.40997 4.60518 4.93609 0.002543 0.002717 -0.013997
2.81346 7.72389 5.93306 0.005936 0.013598 -0.007640
2.17179 6.06327 6.14079 0.013738 0.016956 -0.015359
1.61646 7.08052 4.77387 -0.017042 -0.002451 -0.007807
4.78310 3.72827 3.62221 0.001983 -0.005543 0.008772
-----------------------------------------------------------------------------------
total drift: -0.002311 0.013889 -0.000413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0701441207 eV
energy without entropy= -116.0137674797 energy(sigma->0) = -116.05135191
d Force = 0.9303986E-04[ 0.862E-04, 0.999E-04] d Energy = 0.9382844E-04-0.789E-06
d Force = 0.9248616E-01[ 0.927E-01, 0.923E-01] d Ewald = 0.9248617E-01-0.147E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000094 1 .order -0.000093 -0.000100 -0.000086
(g-gl).g = 0.516E-03 g.g = 0.530E-03 gl.gl = 0.309E-03
g(Force) = 0.530E-03 g(Stress)= 0.000E+00 ortho =-0.661E-06
gamma = 1.67146
trial = 0.18874
opt step = 0.75496 (harmonic = 1.37203) maximal distance =0.00406106
next E = -116.070413 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1084993E-03 (-0.6073374E-02)
number of electron 57.0000132 magnetization
augmentation part 3.0688056 magnetization
free energy = -0.116070253091E+03 energy without entropy= -0.116013877293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9617873E-04 (-0.1149077E-03)
number of electron 57.0000132 magnetization
augmentation part 3.0687908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
1.0614
free energy = -0.116070349270E+03 energy without entropy= -0.116013973421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 219( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.5462463E-05 (-0.3144736E-05)
number of electron 57.0000132 magnetization
augmentation part 3.0687908 magnetization
free energy = -0.116070343807E+03 energy without entropy= -0.116013967962E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5964 2 -79.7835 3 -79.7781 4 -80.2504 5 -79.7127
6 -58.8659 7 -58.8988 8 -58.9723 9 -58.9266 10 -41.0958
11 -41.1213 12 -41.1382 13 -41.1394 14 -41.1182 15 -41.1482
16 -41.3238 17 -41.2082 18 -41.2105 19 -41.2491 20 -41.0904
21 -41.1740 22 -39.1498
E-fermi : -2.9101 XC(G=0): -2.5402 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2635 2.00000
4 -24.2052 2.00000
5 -16.6872 2.00000
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8 -15.8933 2.00000
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10 -11.3949 2.00000
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38 1.8805 -0.00000
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40 2.1324 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2640 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4455 2.00000
3 -24.2639 2.00000
4 -24.2057 2.00000
5 -16.6873 2.00000
6 -16.1133 2.00000
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9 -12.5865 2.00000
10 -11.3956 2.00000
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12 -11.1934 2.00000
13 -10.3550 2.00000
14 -10.2356 2.00000
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16 -10.0675 2.00000
17 -10.0190 2.00000
18 -9.7898 2.00000
19 -9.6871 2.00000
20 -9.6138 2.00000
21 -7.6176 2.00000
22 -7.1399 2.00000
23 -6.8448 2.00000
24 -6.6108 2.00000
25 -6.4687 2.00000
26 -6.2265 2.00000
27 -6.0379 2.00000
28 -5.7200 2.00000
29 -2.9131 1.02563
30 -0.0849 -0.00000
31 0.3481 -0.00000
32 0.8607 -0.00000
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34 1.1921 -0.00000
35 1.2020 -0.00000
36 1.4632 -0.00000
37 1.5892 -0.00000
38 1.6977 -0.00000
39 1.9934 -0.00000
40 2.2839 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4455 2.00000
3 -24.2640 2.00000
4 -24.2058 2.00000
5 -16.6873 2.00000
6 -16.1127 2.00000
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12 -11.1935 2.00000
13 -10.3561 2.00000
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22 -7.1393 2.00000
23 -6.8445 2.00000
24 -6.6110 2.00000
25 -6.4714 2.00000
26 -6.2279 2.00000
27 -6.0381 2.00000
28 -5.7197 2.00000
29 -2.9063 0.96764
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33 1.1799 -0.00000
34 1.2128 -0.00000
35 1.3391 -0.00000
36 1.4364 -0.00000
37 1.4891 -0.00000
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40 2.1958 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4455 2.00000
3 -24.2640 2.00000
4 -24.2057 2.00000
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6 -16.1130 2.00000
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18 -9.7894 2.00000
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24 -6.6104 2.00000
25 -6.4703 2.00000
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29 -2.9141 1.03422
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35 1.3092 -0.00000
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39 1.9571 -0.00000
40 2.1193 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
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3 -24.2640 2.00000
4 -24.2057 2.00000
5 -16.6871 2.00000
6 -16.1129 2.00000
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9 -12.5859 2.00000
10 -11.3956 2.00000
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14 -10.2368 2.00000
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24 -6.6111 2.00000
25 -6.4690 2.00000
26 -6.2251 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2220 2.00000
2 -24.4454 2.00000
3 -24.2639 2.00000
4 -24.2057 2.00000
5 -16.6865 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4451 2.00000
3 -24.2636 2.00000
4 -24.2053 2.00000
5 -16.6863 2.00000
6 -16.1124 2.00000
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21 -7.6189 2.00000
22 -7.1360 2.00000
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24 -6.6103 2.00000
25 -6.4696 2.00000
26 -6.2241 2.00000
27 -6.0371 2.00000
28 -5.7206 2.00000
29 -2.9131 1.02534
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38 2.0735 -0.00000
39 2.2619 -0.00000
40 2.3026 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.882 -6.846 0.004 0.102 -0.082 -0.008 -0.043 0.030
-6.846 3.824 0.037 -0.047 0.048 -0.004 0.022 -0.016
0.004 0.037 5.803 0.059 0.237 -1.902 -0.033 -0.105
0.102 -0.047 0.059 5.900 0.326 -0.033 -1.938 -0.139
-0.082 0.048 0.237 0.326 5.929 -0.104 -0.138 -1.927
-0.008 -0.004 -1.902 -0.033 -0.104 0.648 0.014 0.042
-0.043 0.022 -0.033 -1.938 -0.138 0.014 0.661 0.055
0.030 -0.016 -0.105 -0.139 -1.927 0.042 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.55022 349.21454 619.51298 -177.72535 72.99591 -46.94476
Hartree 1510.57436 1165.12553 1346.36047 -128.14468 43.36933 -46.30148
E(xc) -233.50430 -233.63117 -233.56639 -0.00764 0.16019 0.04893
Local -2953.75697 -2144.44224 -2585.55020 301.36589 -110.72258 95.20973
n-local -115.58563 -119.75432 -117.52002 -1.27038 0.68008 0.07511
augment 21.75665 22.80119 22.06709 0.33861 -0.42137 -0.11967
Kinetic 929.01393 944.43466 932.75100 5.42652 -5.99184 -1.92836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7042104 -4.0042829 -3.6975489 -0.0170328 0.0697185 0.0395037
in kB -5.9348020 -6.4155713 -5.9241290 -0.0272896 0.1117014 0.0632919
external PRESSURE = -6.0915008 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.194E+02 0.386E+01 -.129E+02 -.173E+02 -.275E+01 0.268E+00 -.208E+01 -.113E+01 -.979E-03 0.284E-02 0.413E-02
-.120E+03 -.199E+03 -.434E+02 0.139E+03 0.211E+03 0.694E+02 -.183E+02 -.114E+02 -.260E+02 -.284E-01 0.171E-01 0.311E-01
-.156E+01 0.168E+03 -.191E+03 -.540E+01 -.199E+03 0.198E+03 0.694E+01 0.319E+02 -.745E+01 0.155E-01 0.303E-02 -.212E-02
0.334E+02 0.166E+03 0.180E+03 -.556E+02 -.177E+03 -.201E+03 0.222E+02 0.107E+02 0.218E+02 0.207E-01 -.680E-04 -.677E-02
0.191E+03 0.962E+02 0.138E+03 -.198E+03 -.114E+03 -.168E+03 0.689E+01 0.183E+02 0.298E+02 -.561E-02 -.213E-01 0.272E-02
-.753E+00 -.156E+03 0.160E+03 -.259E+00 0.160E+03 -.166E+03 0.101E+01 -.392E+01 0.570E+01 -.144E-02 0.304E-03 0.112E-02
-.833E+02 -.843E+02 -.186E+03 0.862E+02 0.886E+02 0.190E+03 -.290E+01 -.433E+01 -.477E+01 0.227E-04 0.494E-02 -.573E-02
-.188E+03 0.106E+03 0.443E+02 0.195E+03 -.109E+03 -.441E+02 -.699E+01 0.250E+01 -.213E+00 0.319E-02 -.588E-02 0.567E-02
0.190E+03 -.501E+02 -.853E+02 -.195E+03 0.522E+02 0.892E+02 0.521E+01 -.213E+01 -.395E+01 -.400E-04 0.178E-03 0.375E-02
-.195E+02 -.753E+02 0.883E+01 0.211E+02 0.806E+02 -.800E+01 -.165E+01 -.540E+01 -.838E+00 0.568E-03 0.170E-03 0.197E-03
0.604E+02 -.287E+02 0.417E+02 -.659E+02 0.287E+02 -.431E+02 0.543E+01 -.277E-01 0.145E+01 -.191E-03 0.518E-03 -.232E-03
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0.281E+02 -.601E+02 -.426E+02 -.315E+02 0.644E+02 0.437E+02 0.343E+01 -.429E+01 -.110E+01 0.575E-03 0.554E-03 -.230E-02
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-.198E+02 0.244E+02 -.709E+02 0.207E+02 -.273E+02 0.757E+02 -.905E+00 0.289E+01 -.481E+01 -.109E-03 0.119E-02 -.759E-03
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-.461E+02 0.379E+02 -.500E+02 0.476E+02 -.393E+02 0.553E+02 -.149E+01 0.140E+01 -.529E+01 0.159E-03 -.263E-04 0.439E-03
0.178E+02 -.619E+02 -.429E+02 -.162E+02 0.665E+02 0.456E+02 -.158E+01 -.459E+01 -.271E+01 0.979E-03 -.206E-02 0.876E-03
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0.675E+02 -.208E+02 0.274E+02 -.719E+02 0.222E+02 -.306E+02 0.447E+01 -.134E+01 0.322E+01 0.810E-03 0.866E-03 0.117E-02
0.226E+02 0.478E+02 0.165E+02 -.226E+02 -.478E+02 -.165E+02 0.633E-01 -.137E-01 0.261E-01 -.369E-03 -.267E-03 -.103E-02
-----------------------------------------------------------------------------------------------
-.119E+02 -.323E+02 -.113E+02 -.249E-13 -.213E-13 -.249E-13 0.119E+02 0.324E+02 0.113E+02 0.534E-02 -.198E-03 0.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09609 6.40704 4.84725 0.000390 0.014937 -0.005526
5.69771 7.90193 4.52010 0.001217 -0.005382 -0.006478
5.50072 6.09109 6.39908 0.003099 -0.002259 -0.004003
5.73733 5.25114 3.83758 0.032571 -0.020552 0.003632
3.49610 6.28375 4.54686 0.003194 0.006222 0.007640
5.47213 8.62941 3.30771 0.000664 0.000236 -0.001501
6.06820 6.99679 7.34828 0.001646 0.008241 0.008242
7.12343 4.86850 3.90528 -0.038764 0.009454 -0.001752
2.48132 6.81786 5.39869 -0.012625 -0.012764 0.009850
5.79469 9.66709 3.47253 -0.006456 -0.009543 -0.003927
4.40561 8.62669 3.02930 0.008526 -0.002335 0.005126
6.05666 8.19750 2.47808 -0.006603 0.011078 0.010810
5.38522 7.83570 7.55940 0.008793 -0.014625 0.005690
7.02327 7.40807 6.98550 -0.005181 -0.002606 0.006615
6.24320 6.43580 8.27709 -0.001139 0.000947 -0.003803
7.75906 5.68918 3.53957 0.007241 0.006511 -0.000232
7.24763 3.99041 3.25780 -0.006238 0.004214 -0.002614
7.41039 4.60495 4.93487 0.003196 0.002626 -0.011097
2.81246 7.72609 5.93151 -0.003579 -0.005154 -0.018089
2.17363 6.06368 6.14143 0.012337 0.020149 -0.014825
1.61550 7.07817 4.77269 -0.004457 -0.004495 0.007374
4.78335 3.72681 3.62526 0.002169 -0.004900 0.008867
-----------------------------------------------------------------------------------
total drift: -0.004149 0.014265 0.000682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0703438075 eV
energy without entropy= -116.0139679615 energy(sigma->0) = -116.05155186
d Force = 0.1962396E-03[ 0.134E-03, 0.259E-03] d Energy = 0.1996868E-03-0.345E-05
d Force = 0.2797591E+00[ 0.281E+00, 0.278E+00] d Ewald = 0.2797595E+00-0.400E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3348550E-03 (-0.2422475E-01)
number of electron 57.0000145 magnetization
augmentation part 3.0683608 magnetization
free energy = -0.116070014415E+03 energy without entropy= -0.116013640271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3794274E-03 (-0.4540474E-03)
number of electron 57.0000145 magnetization
augmentation part 3.0683607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
1.0711
free energy = -0.116070393842E+03 energy without entropy= -0.116014019585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2176789E-04 (-0.1334179E-04)
number of electron 57.0000145 magnetization
augmentation part 3.0682273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5997
0.9622 2.2372
free energy = -0.116070372074E+03 energy without entropy= -0.116013997829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 220( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1669341E-05 (-0.5998412E-05)
number of electron 57.0000145 magnetization
augmentation part 3.0682273 magnetization
free energy = -0.116070370405E+03 energy without entropy= -0.116013996104E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5926 2 -79.7837 3 -79.7780 4 -80.2412 5 -79.7146
6 -58.8642 7 -58.9061 8 -58.9744 9 -58.9312 10 -41.0993
11 -41.1215 12 -41.1414 13 -41.1428 14 -41.1212 15 -41.1430
16 -41.3206 17 -41.2044 18 -41.2148 19 -41.2361 20 -41.0905
21 -41.1621 22 -39.1459
E-fermi : -2.9071 XC(G=0): -2.5413 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4355 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2178 2.00000
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3 -24.2655 2.00000
4 -24.2062 2.00000
5 -16.6849 2.00000
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23 -6.8431 2.00000
24 -6.6120 2.00000
25 -6.4683 2.00000
26 -6.2242 2.00000
27 -6.0386 2.00000
28 -5.7206 2.00000
29 -2.9102 1.02614
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32 0.8590 -0.00000
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34 1.1912 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2656 2.00000
4 -24.2062 2.00000
5 -16.6848 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2656 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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25 -6.4693 2.00000
26 -6.2218 2.00000
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39 2.2593 -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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.893 -6.853 0.008 0.097 -0.084 -0.009 -0.041 0.031
-6.853 3.827 0.034 -0.044 0.049 -0.004 0.021 -0.017
0.008 0.034 5.808 0.053 0.243 -1.904 -0.030 -0.107
0.097 -0.044 0.053 5.903 0.324 -0.030 -1.939 -0.138
-0.084 0.049 0.243 0.324 5.935 -0.107 -0.138 -1.929
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0.031 -0.017 -0.107 -0.138 -1.929 0.043 0.055 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.80830 348.57576 619.32381 -177.43003 71.67336 -47.63616
Hartree 1510.60252 1164.64888 1346.33281 -127.97876 42.70990 -46.65477
E(xc) -233.48721 -233.61475 -233.55138 -0.00835 0.15824 0.04785
Local -2954.00106 -2143.36235 -2585.39828 300.91280 -108.83689 96.19551
n-local -115.53402 -119.70928 -117.48434 -1.25374 0.66434 0.08146
augment 21.75299 22.80282 22.07105 0.33666 -0.41601 -0.11851
Kinetic 928.84609 944.34260 932.72713 5.40102 -5.90690 -1.92858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7648666 -4.0687833 -3.7316686 -0.0204019 0.0460538 -0.0131933
in kB -6.0319839 -6.5189124 -5.9787948 -0.0326874 0.0737863 -0.0211381
external PRESSURE = -6.1765637 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.192E+02 0.354E+01 -.128E+02 -.171E+02 -.244E+01 0.282E+00 -.209E+01 -.110E+01 0.518E-04 0.256E-02 -.487E-02
-.121E+03 -.199E+03 -.432E+02 0.140E+03 0.210E+03 0.691E+02 -.185E+02 -.113E+02 -.259E+02 0.595E-02 -.217E-02 -.965E-02
-.138E+01 0.167E+03 -.191E+03 -.558E+01 -.199E+03 0.199E+03 0.699E+01 0.318E+02 -.747E+01 -.564E-02 0.761E-03 -.276E-02
0.335E+02 0.166E+03 0.179E+03 -.557E+02 -.177E+03 -.201E+03 0.222E+02 0.107E+02 0.217E+02 -.942E-02 0.534E-02 -.158E-02
0.191E+03 0.957E+02 0.138E+03 -.198E+03 -.114E+03 -.168E+03 0.685E+01 0.182E+02 0.298E+02 0.614E-02 0.380E-02 -.513E-02
-.418E+00 -.156E+03 0.160E+03 -.621E+00 0.160E+03 -.166E+03 0.103E+01 -.394E+01 0.571E+01 0.199E-02 -.370E-02 0.290E-02
-.832E+02 -.841E+02 -.185E+03 0.861E+02 0.884E+02 0.190E+03 -.290E+01 -.433E+01 -.479E+01 0.246E-02 0.400E-02 0.566E-02
-.188E+03 0.106E+03 0.446E+02 0.195E+03 -.109E+03 -.444E+02 -.699E+01 0.249E+01 -.207E+00 -.116E-02 0.328E-02 -.234E-02
0.190E+03 -.502E+02 -.854E+02 -.195E+03 0.523E+02 0.894E+02 0.522E+01 -.211E+01 -.396E+01 0.116E-02 -.167E-04 -.145E-02
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0.605E+02 -.286E+02 0.416E+02 -.659E+02 0.286E+02 -.431E+02 0.543E+01 -.125E-01 0.145E+01 0.835E-03 -.201E-03 0.173E-03
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0.434E+02 0.400E+02 -.533E+02 -.450E+02 -.438E+02 0.570E+02 0.156E+01 0.385E+01 -.379E+01 -.636E-03 -.791E-03 0.429E-03
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-----------------------------------------------------------------------------------------------
-.118E+02 -.324E+02 -.114E+02 -.117E-12 0.924E-13 0.462E-13 0.118E+02 0.324E+02 0.114E+02 0.384E-02 0.160E-01 -.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09610 6.40830 4.84748 0.010702 -0.009923 -0.003871
5.70065 7.90069 4.51769 -0.004696 0.008969 0.028276
5.49930 6.09132 6.39950 0.020736 0.024453 0.017649
5.73556 5.25081 3.83830 0.069845 -0.041331 -0.003231
3.49651 6.28595 4.54651 0.006713 0.000137 -0.002653
5.47207 8.62999 3.30743 -0.006769 -0.013130 -0.000906
6.06833 6.99645 7.35035 -0.004970 -0.021976 -0.007183
7.12313 4.86925 3.90367 -0.054298 0.013543 -0.017291
2.48135 6.81825 5.39790 -0.035902 0.031431 0.009987
5.79351 9.66748 3.47334 -0.008240 0.002480 -0.003571
4.40503 8.62458 3.03031 0.016189 0.003672 0.002382
6.05723 8.19921 2.47840 -0.003754 0.012141 -0.011620
5.38464 7.83498 7.56265 0.022655 -0.025053 0.005886
7.02345 7.40706 6.98574 -0.019758 -0.002449 0.017300
6.24439 6.43256 8.27841 -0.007748 0.023350 -0.031245
7.75688 5.69202 3.53855 0.003132 -0.001823 0.004320
7.24915 3.99192 3.25441 -0.018634 0.022548 0.008944
7.41124 4.60449 4.93242 0.003956 0.002594 -0.006864
2.81046 7.73047 5.92842 -0.023489 -0.045172 -0.039885
2.17730 6.06449 6.14272 0.009716 0.027476 -0.014933
1.61359 7.07349 4.77032 0.022234 -0.008444 0.039258
4.78385 3.72389 3.63135 0.002379 -0.003493 0.009252
-----------------------------------------------------------------------------------
total drift: -0.000646 0.014339 0.002617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0703704050 eV
energy without entropy= -116.0139961037 energy(sigma->0) = -116.05157897
d Force =-0.2586751E-04[-0.320E-03, 0.268E-03] d Energy = 0.2659759E-04-0.525E-04
d Force = 0.5698544E+00[ 0.577E+00, 0.563E+00] d Ewald = 0.5698576E+00-0.320E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5882954E-04 (-0.7175327E-02)
number of electron 57.0000138 magnetization
augmentation part 3.0684694 magnetization
free energy = -0.116070313245E+03 energy without entropy= -0.116013937947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1139678E-03 (-0.1359462E-03)
number of electron 57.0000138 magnetization
augmentation part 3.0685270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
1.0228
free energy = -0.116070427213E+03 energy without entropy= -0.116014051946E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 221( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7346874E-05 (-0.4172855E-05)
number of electron 57.0000138 magnetization
augmentation part 3.0685270 magnetization
free energy = -0.116070419866E+03 energy without entropy= -0.116014044601E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5944 2 -79.7851 3 -79.7777 4 -80.2462 5 -79.7148
6 -58.8645 7 -58.9019 8 -58.9733 9 -58.9282 10 -41.0962
11 -41.1210 12 -41.1394 13 -41.1430 14 -41.1226 15 -41.1444
16 -41.3209 17 -41.2063 18 -41.2155 19 -41.2430 20 -41.0919
21 -41.1676 22 -39.1467
E-fermi : -2.9077 XC(G=0): -2.5415 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2200 2.00000
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25 -6.4684 2.00000
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28 -5.7206 2.00000
29 -2.9107 1.02582
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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39 2.2608 -0.00000
40 2.3026 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.890 -6.852 0.006 0.099 -0.084 -0.008 -0.042 0.031
-6.852 3.826 0.035 -0.046 0.049 -0.004 0.021 -0.017
0.006 0.035 5.806 0.056 0.239 -1.904 -0.032 -0.106
0.099 -0.046 0.056 5.903 0.325 -0.032 -1.939 -0.139
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-0.042 0.021 -0.032 -1.939 -0.138 0.014 0.662 0.055
0.031 -0.017 -0.106 -0.139 -1.929 0.042 0.055 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.66836 348.92373 619.42750 -177.59010 72.39271 -47.25973
Hartree 1510.59586 1164.91393 1346.34710 -128.06676 43.07209 -46.45662
E(xc) -233.49536 -233.62236 -233.55816 -0.00816 0.15956 0.04838
Local -2953.87381 -2143.95471 -2585.47804 301.15438 -109.86750 95.64907
n-local -115.56388 -119.73562 -117.50595 -1.26263 0.67400 0.07888
augment 21.75588 22.80276 22.06950 0.33774 -0.41908 -0.11927
Kinetic 928.94133 944.39977 932.74163 5.41493 -5.95379 -1.92948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7240810 -4.0249686 -3.7088763 -0.0206053 0.0579885 0.0112266
in kB -5.9666382 -6.4487134 -5.9422775 -0.0330134 0.0929079 0.0179871
external PRESSURE = -6.1192097 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.193E+02 0.372E+01 -.129E+02 -.172E+02 -.261E+01 0.275E+00 -.209E+01 -.112E+01 0.126E-02 -.277E-02 -.380E-02
-.121E+03 -.199E+03 -.433E+02 0.139E+03 0.210E+03 0.693E+02 -.184E+02 -.114E+02 -.259E+02 0.328E-01 -.201E-01 -.351E-01
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0.335E+02 0.166E+03 0.180E+03 -.557E+02 -.177E+03 -.201E+03 0.222E+02 0.107E+02 0.218E+02 -.231E-01 0.480E-03 0.640E-02
0.191E+03 0.960E+02 0.138E+03 -.198E+03 -.114E+03 -.168E+03 0.687E+01 0.183E+02 0.298E+02 0.526E-02 0.258E-01 -.300E-02
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0.675E+02 -.207E+02 0.274E+02 -.719E+02 0.220E+02 -.306E+02 0.446E+01 -.132E+01 0.322E+01 -.816E-03 -.104E-02 -.131E-02
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-----------------------------------------------------------------------------------------------
-.118E+02 -.324E+02 -.113E+02 0.711E-14 0.121E-12 -.213E-13 0.118E+02 0.324E+02 0.113E+02 -.280E-02 0.372E-02 -.380E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09610 6.40761 4.84735 0.005559 0.002662 -0.004955
5.69905 7.90136 4.51900 0.005879 -0.003291 0.004598
5.50007 6.09119 6.39927 0.006949 0.011786 0.006773
5.73652 5.25099 3.83791 0.046765 -0.031759 0.000582
3.49629 6.28475 4.54670 0.006357 0.010486 0.001693
5.47210 8.62967 3.30758 -0.001983 -0.006873 -0.001764
6.06826 6.99664 7.34923 -0.001885 -0.005632 0.001821
7.12329 4.86884 3.90454 -0.047018 0.010994 -0.007849
2.48133 6.81804 5.39833 -0.022664 0.007160 0.009429
5.79415 9.66727 3.47290 -0.007143 -0.003285 -0.003149
4.40534 8.62573 3.02976 0.011252 0.000102 0.004386
6.05692 8.19828 2.47823 -0.005053 0.011286 0.000647
5.38496 7.83537 7.56088 0.015108 -0.019745 0.006475
7.02335 7.40761 6.98561 -0.012136 -0.002706 0.012018
6.24374 6.43432 8.27769 -0.004362 0.011326 -0.015995
7.75807 5.69048 3.53910 0.005344 0.002864 0.002150
7.24832 3.99110 3.25626 -0.012192 0.013199 0.003668
7.41078 4.60474 4.93375 0.003135 0.002661 -0.009539
2.81155 7.72809 5.93010 -0.013197 -0.023920 -0.028467
2.17530 6.06405 6.14202 0.011404 0.023397 -0.014516
1.61463 7.07604 4.77161 0.007734 -0.006540 0.022324
4.78358 3.72548 3.62804 0.002148 -0.004170 0.009670
-----------------------------------------------------------------------------------
total drift: 0.002401 0.014068 -0.006439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0704198658 eV
energy without entropy= -116.0140446013 energy(sigma->0) = -116.05162811
d Force = 0.6705767E-04[-0.398E-04, 0.174E-03] d Energy = 0.4946071E-04 0.176E-04
d Force =-0.3117214E+00[-0.310E+00,-0.314E+00] d Ewald =-0.3117218E+00 0.498E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1034827E-03 (-0.3091840E-02)
number of electron 57.0000143 magnetization
augmentation part 3.0689131 magnetization
free energy = -0.116070530695E+03 energy without entropy= -0.116014155852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6246489E-04 (-0.7054352E-04)
number of electron 57.0000142 magnetization
augmentation part 3.0688999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
free energy = -0.116070593160E+03 energy without entropy= -0.116014218318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 222( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.3967588E-05 (-0.1069531E-05)
number of electron 57.0000142 magnetization
augmentation part 3.0688999 magnetization
free energy = -0.116070589193E+03 energy without entropy= -0.116014214364E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5955 2 -79.7864 3 -79.7758 4 -80.2474 5 -79.7133
6 -58.8660 7 -58.9016 8 -58.9707 9 -58.9280 10 -41.0982
11 -41.1239 12 -41.1428 13 -41.1442 14 -41.1210 15 -41.1486
16 -41.3162 17 -41.2030 18 -41.2070 19 -41.2454 20 -41.0962
21 -41.1714 22 -39.1472
E-fermi : -2.9081 XC(G=0): -2.5409 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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2 -24.4461 2.00000
3 -24.2634 2.00000
4 -24.2072 2.00000
5 -16.6865 2.00000
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23 -6.8420 2.00000
24 -6.6105 2.00000
25 -6.4665 2.00000
26 -6.2266 2.00000
27 -6.0384 2.00000
28 -5.7209 2.00000
29 -2.9112 1.02597
30 -0.0863 -0.00000
31 0.3494 -0.00000
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35 1.2011 -0.00000
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39 1.9941 -0.00000
40 2.2813 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
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3 -24.2634 2.00000
4 -24.2072 2.00000
5 -16.6864 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2634 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2220 2.00000
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3 -24.2634 2.00000
4 -24.2072 2.00000
5 -16.6862 2.00000
6 -16.1123 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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3 -24.2630 2.00000
4 -24.2068 2.00000
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24 -6.6100 2.00000
25 -6.4674 2.00000
26 -6.2242 2.00000
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36 1.2120 -0.00000
37 1.3541 -0.00000
38 2.0756 -0.00000
39 2.2611 -0.00000
40 2.3018 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.886 -6.849 0.013 0.100 -0.085 -0.011 -0.042 0.031
-6.849 3.825 0.032 -0.046 0.050 -0.003 0.021 -0.017
0.013 0.032 5.805 0.052 0.243 -1.903 -0.030 -0.107
0.100 -0.046 0.052 5.898 0.325 -0.030 -1.937 -0.139
-0.085 0.050 0.243 0.325 5.934 -0.107 -0.138 -1.929
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-0.042 0.021 -0.030 -1.937 -0.138 0.013 0.661 0.055
0.031 -0.017 -0.107 -0.139 -1.929 0.043 0.055 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.15308 348.70576 619.31702 -177.60997 71.98198 -47.39962
Hartree 1510.69418 1164.81614 1346.45212 -128.08319 42.88992 -46.59017
E(xc) -233.50131 -233.63025 -233.56637 -0.00854 0.15904 0.04832
Local -2954.38363 -2143.65287 -2585.50941 301.18339 -109.30506 95.92868
n-local -115.58157 -119.75304 -117.52868 -1.25196 0.66180 0.07682
augment 21.75390 22.80411 22.07203 0.33731 -0.41683 -0.11874
Kinetic 928.93814 944.45176 932.81341 5.40982 -5.92293 -1.92612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6796752 -4.0108510 -3.7023373 -0.0231413 0.0479109 0.0191789
in kB -5.8954922 -6.4260945 -5.9318010 -0.0370765 0.0767617 0.0307281
external PRESSURE = -6.0844626 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.193E+02 0.370E+01 -.128E+02 -.172E+02 -.258E+01 0.294E+00 -.213E+01 -.112E+01 -.224E-02 0.434E-03 0.123E-02
-.121E+03 -.199E+03 -.433E+02 0.140E+03 0.210E+03 0.692E+02 -.185E+02 -.114E+02 -.259E+02 -.264E-01 0.146E-01 0.208E-01
-.138E+01 0.167E+03 -.191E+03 -.560E+01 -.199E+03 0.198E+03 0.698E+01 0.318E+02 -.745E+01 0.552E-02 -.278E-02 -.798E-02
0.339E+02 0.166E+03 0.179E+03 -.561E+02 -.177E+03 -.201E+03 0.223E+02 0.107E+02 0.218E+02 -.187E-01 0.220E-01 -.228E-02
0.191E+03 0.958E+02 0.138E+03 -.198E+03 -.114E+03 -.168E+03 0.688E+01 0.182E+02 0.298E+02 -.691E-02 -.210E-01 0.227E-02
-.493E+00 -.156E+03 0.160E+03 -.534E+00 0.160E+03 -.166E+03 0.103E+01 -.394E+01 0.571E+01 -.186E-02 0.593E-03 0.122E-02
-.832E+02 -.841E+02 -.186E+03 0.861E+02 0.885E+02 0.190E+03 -.290E+01 -.433E+01 -.478E+01 -.162E-02 0.367E-02 -.661E-02
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0.190E+03 -.501E+02 -.853E+02 -.195E+03 0.522E+02 0.892E+02 0.522E+01 -.211E+01 -.396E+01 0.354E-02 -.165E-02 0.596E-03
-.194E+02 -.753E+02 0.878E+01 0.211E+02 0.807E+02 -.794E+01 -.165E+01 -.540E+01 -.843E+00 0.168E-03 0.167E-03 0.163E-03
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0.281E+02 -.601E+02 -.426E+02 -.315E+02 0.644E+02 0.438E+02 0.344E+01 -.429E+01 -.110E+01 -.303E-03 0.833E-03 -.179E-02
-.699E+02 -.345E+02 -.118E+02 0.748E+02 0.367E+02 0.992E+01 -.487E+01 -.214E+01 0.185E+01 -.480E-03 0.787E-03 -.832E-03
-.198E+02 0.245E+02 -.708E+02 0.207E+02 -.274E+02 0.756E+02 -.908E+00 0.290E+01 -.480E+01 -.260E-03 0.465E-03 -.465E-04
-.641E+02 -.281E+02 0.321E+02 0.674E+02 0.322E+02 -.340E+02 -.329E+01 -.416E+01 0.187E+01 0.940E-03 -.588E-03 0.832E-03
-.294E+02 0.625E+02 0.439E+02 0.300E+02 -.670E+02 -.472E+02 -.656E+00 0.459E+01 0.336E+01 0.133E-03 -.102E-02 0.112E-02
-.461E+02 0.379E+02 -.500E+02 0.476E+02 -.393E+02 0.553E+02 -.150E+01 0.140E+01 -.529E+01 -.679E-04 -.708E-05 0.608E-03
0.178E+02 -.620E+02 -.428E+02 -.163E+02 0.666E+02 0.454E+02 -.157E+01 -.460E+01 -.269E+01 0.112E-02 -.564E-03 0.115E-02
0.434E+02 0.400E+02 -.533E+02 -.450E+02 -.439E+02 0.571E+02 0.156E+01 0.386E+01 -.380E+01 -.458E-03 -.694E-03 0.334E-03
0.675E+02 -.206E+02 0.275E+02 -.720E+02 0.219E+02 -.307E+02 0.446E+01 -.131E+01 0.322E+01 0.358E-03 0.813E-03 0.117E-03
0.226E+02 0.479E+02 0.164E+02 -.226E+02 -.479E+02 -.164E+02 0.631E-01 -.138E-01 0.259E-01 -.644E-03 0.253E-03 -.452E-03
-----------------------------------------------------------------------------------------------
-.119E+02 -.323E+02 -.113E+02 0.746E-13 -.171E-12 0.995E-13 0.119E+02 0.323E+02 0.113E+02 -.442E-01 0.130E-01 0.150E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09619 6.40804 4.84734 0.010197 -0.014463 -0.003358
5.70004 7.90093 4.51835 0.003453 0.004445 0.009010
5.49976 6.09146 6.39951 0.007454 0.010086 0.002714
5.73677 5.25035 3.83814 0.011162 -0.011619 0.007212
3.49652 6.28560 4.54662 0.003190 0.005977 -0.000153
5.47205 8.62973 3.30747 -0.000187 -0.005485 0.005507
6.06827 6.99644 7.34989 -0.000031 -0.013000 -0.006266
7.12241 4.86925 3.90392 -0.006045 0.008371 -0.007336
2.48096 6.81828 5.39825 -0.007714 0.011480 -0.006044
5.79367 9.66733 3.47309 -0.007779 -0.001467 -0.003020
4.40536 8.62508 3.03014 0.007666 0.000971 0.002146
6.05701 8.19900 2.47833 -0.001740 0.008775 -0.008637
5.38504 7.83481 7.56198 0.012041 -0.013845 0.008454
7.02321 7.40726 6.98589 -0.009902 -0.000158 0.013231
6.24403 6.43353 8.27782 -0.003819 0.010527 -0.013506
7.75749 5.69139 3.53883 -0.001756 -0.004923 0.004527
7.24858 3.99178 3.25528 -0.013723 0.015201 0.003420
7.41109 4.60465 4.93285 0.002246 0.003210 -0.011257
2.81071 7.72902 5.92868 -0.014263 -0.018597 -0.023972
2.17661 6.06469 6.14217 0.005037 0.013386 -0.002861
1.61418 7.07450 4.77126 0.002448 -0.004487 0.020829
4.78376 3.72452 3.63006 0.002062 -0.004385 0.009362
-----------------------------------------------------------------------------------
total drift: -0.001689 0.013611 -0.002492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0705891927 eV
energy without entropy= -116.0142143640 energy(sigma->0) = -116.05179758
d Force = 0.1754863E-03[ 0.122E-03, 0.229E-03] d Energy = 0.1693269E-03 0.616E-05
d Force =-0.1562725E+00[-0.156E+00,-0.157E+00] d Ewald =-0.1562726E+00 0.649E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000169 1 .order -0.000175 -0.000229 -0.000122
(g-gl).g = 0.522E-03 g.g = 0.590E-03 gl.gl = 0.530E-03
g(Force) = 0.590E-03 g(Stress)= 0.000E+00 ortho = 0.646E-04
gamma = 0.98397
trial = 0.35093
opt step = 0.74680 (harmonic = 0.74680) maximal distance =0.00430116
next E = -116.070664 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1927227E-05 (-0.3806491E-02)
number of electron 57.0000147 magnetization
augmentation part 3.0693292 magnetization
free energy = -0.116070595087E+03 energy without entropy= -0.116014220676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6465929E-04 (-0.7766615E-04)
number of electron 57.0000147 magnetization
augmentation part 3.0693216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
1.0410
free energy = -0.116070659747E+03 energy without entropy= -0.116014285303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 223( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3855044E-05 (-0.1209970E-05)
number of electron 57.0000147 magnetization
augmentation part 3.0693216 magnetization
free energy = -0.116070655892E+03 energy without entropy= -0.116014281449E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5971 2 -79.7887 3 -79.7746 4 -80.2482 5 -79.7136
6 -58.8660 7 -58.9014 8 -58.9676 9 -58.9279 10 -41.0997
11 -41.1271 12 -41.1465 13 -41.1471 14 -41.1220 15 -41.1499
16 -41.3078 17 -41.1981 18 -41.2006 19 -41.2483 20 -41.1034
21 -41.1745 22 -39.1461
E-fermi : -2.9078 XC(G=0): -2.5400 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2621 2.00000
4 -24.2079 2.00000
5 -16.6868 2.00000
6 -16.1123 2.00000
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8 -15.8900 2.00000
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10 -11.3945 2.00000
11 -11.2169 2.00000
12 -11.1944 2.00000
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37 1.8614 -0.00000
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40 2.1313 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2626 2.00000
4 -24.2084 2.00000
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25 -6.4679 2.00000
26 -6.2300 2.00000
27 -6.0384 2.00000
28 -5.7241 2.00000
29 -2.9056 0.98184
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31 0.2309 -0.00000
32 0.7849 -0.00000
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34 1.3414 -0.00000
35 1.3676 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4517 2.00000
3 -24.2625 2.00000
4 -24.2084 2.00000
5 -16.6870 2.00000
6 -16.1127 2.00000
7 -16.0101 2.00000
8 -15.8902 2.00000
9 -12.5866 2.00000
10 -11.3952 2.00000
11 -11.2173 2.00000
12 -11.1947 2.00000
13 -10.3560 2.00000
14 -10.2380 2.00000
15 -10.1177 2.00000
16 -10.0720 2.00000
17 -10.0202 2.00000
18 -9.7966 2.00000
19 -9.6900 2.00000
20 -9.6183 2.00000
21 -7.6066 2.00000
22 -7.1414 2.00000
23 -6.8400 2.00000
24 -6.6099 2.00000
25 -6.4642 2.00000
26 -6.2279 2.00000
27 -6.0389 2.00000
28 -5.7219 2.00000
29 -2.9108 1.02611
30 -0.0864 -0.00000
31 0.3519 -0.00000
32 0.8593 -0.00000
33 0.9323 -0.00000
34 1.1910 -0.00000
35 1.2013 -0.00000
36 1.4630 -0.00000
37 1.5896 -0.00000
38 1.6972 -0.00000
39 1.9960 -0.00000
40 2.2808 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2243 2.00000
2 -24.4517 2.00000
3 -24.2625 2.00000
4 -24.2084 2.00000
5 -16.6869 2.00000
6 -16.1121 2.00000
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8 -15.8902 2.00000
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11 -11.2190 2.00000
12 -11.1949 2.00000
13 -10.3571 2.00000
14 -10.2401 2.00000
15 -10.1123 2.00000
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19 -9.6898 2.00000
20 -9.6186 2.00000
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22 -7.1407 2.00000
23 -6.8397 2.00000
24 -6.6100 2.00000
25 -6.4669 2.00000
26 -6.2294 2.00000
27 -6.0393 2.00000
28 -5.7216 2.00000
29 -2.9039 0.96719
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32 0.8634 -0.00000
33 1.1780 -0.00000
34 1.2134 -0.00000
35 1.3417 -0.00000
36 1.4374 -0.00000
37 1.4905 -0.00000
38 1.7187 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2243 2.00000
2 -24.4517 2.00000
3 -24.2626 2.00000
4 -24.2083 2.00000
5 -16.6863 2.00000
6 -16.1124 2.00000
7 -16.0101 2.00000
8 -15.8916 2.00000
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14 -10.2380 2.00000
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18 -9.7962 2.00000
19 -9.6934 2.00000
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23 -6.8389 2.00000
24 -6.6095 2.00000
25 -6.4658 2.00000
26 -6.2273 2.00000
27 -6.0387 2.00000
28 -5.7239 2.00000
29 -2.9119 1.03466
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31 0.2918 -0.00000
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33 0.7914 -0.00000
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35 1.3098 -0.00000
36 1.4490 -0.00000
37 1.5881 -0.00000
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39 1.9575 -0.00000
40 2.1244 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4516 2.00000
3 -24.2625 2.00000
4 -24.2084 2.00000
5 -16.6867 2.00000
6 -16.1123 2.00000
7 -16.0108 2.00000
8 -15.8902 2.00000
9 -12.5860 2.00000
10 -11.3952 2.00000
11 -11.2188 2.00000
12 -11.1947 2.00000
13 -10.3559 2.00000
14 -10.2392 2.00000
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16 -10.0724 2.00000
17 -10.0202 2.00000
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19 -9.6898 2.00000
20 -9.6182 2.00000
21 -7.6066 2.00000
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23 -6.8401 2.00000
24 -6.6101 2.00000
25 -6.4645 2.00000
26 -6.2265 2.00000
27 -6.0391 2.00000
28 -5.7215 2.00000
29 -2.9102 1.02086
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38 1.7800 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4517 2.00000
3 -24.2625 2.00000
4 -24.2084 2.00000
5 -16.6862 2.00000
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19 -9.6932 2.00000
20 -9.6183 2.00000
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23 -6.8385 2.00000
24 -6.6101 2.00000
25 -6.4681 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2240 2.00000
2 -24.4514 2.00000
3 -24.2621 2.00000
4 -24.2080 2.00000
5 -16.6859 2.00000
6 -16.1118 2.00000
7 -16.0106 2.00000
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10 -11.3938 2.00000
11 -11.2185 2.00000
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20 -9.6178 2.00000
21 -7.6079 2.00000
22 -7.1373 2.00000
23 -6.8385 2.00000
24 -6.6094 2.00000
25 -6.4651 2.00000
26 -6.2255 2.00000
27 -6.0381 2.00000
28 -5.7225 2.00000
29 -2.9108 1.02573
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36 1.2131 -0.00000
37 1.3557 -0.00000
38 2.0777 -0.00000
39 2.2618 -0.00000
40 2.3010 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.881 -6.846 0.021 0.100 -0.088 -0.014 -0.043 0.032
-6.846 3.823 0.027 -0.046 0.051 -0.001 0.021 -0.018
0.021 0.027 5.804 0.047 0.247 -1.903 -0.028 -0.109
0.100 -0.046 0.047 5.892 0.325 -0.028 -1.935 -0.139
-0.088 0.051 0.247 0.325 5.935 -0.109 -0.138 -1.929
-0.014 -0.001 -1.903 -0.028 -0.109 0.648 0.012 0.043
-0.043 0.021 -0.028 -1.935 -0.138 0.012 0.660 0.055
0.032 -0.018 -0.109 -0.139 -1.929 0.043 0.055 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.70010 348.45898 619.19175 -177.63207 71.51871 -47.55864
Hartree 1510.81206 1164.71648 1346.56750 -128.09853 42.69226 -46.73266
E(xc) -233.50743 -233.63847 -233.57481 -0.00909 0.15860 0.04823
Local -2954.95924 -2143.32205 -2585.54074 301.21033 -108.68170 96.23288
n-local -115.60270 -119.77500 -117.55474 -1.24015 0.64837 0.07479
augment 21.75309 22.80642 22.07543 0.33684 -0.41468 -0.11812
Kinetic 928.93924 944.51174 932.89193 5.40424 -5.89234 -1.92192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6173487 -3.9943646 -3.6961471 -0.0284347 0.0292079 0.0245541
in kB -5.7956341 -6.3996804 -5.9218830 -0.0455575 0.0467962 0.0393401
external PRESSURE = -6.0390659 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.194E+02 0.369E+01 -.128E+02 -.173E+02 -.256E+01 0.312E+00 -.217E+01 -.113E+01 -.301E-02 0.156E-02 0.100E-02
-.121E+03 -.199E+03 -.432E+02 0.140E+03 0.210E+03 0.691E+02 -.185E+02 -.113E+02 -.259E+02 -.249E-01 0.142E-01 0.171E-01
-.127E+01 0.167E+03 -.191E+03 -.573E+01 -.199E+03 0.198E+03 0.700E+01 0.318E+02 -.745E+01 0.313E-02 -.113E-02 -.649E-02
0.343E+02 0.166E+03 0.179E+03 -.567E+02 -.177E+03 -.201E+03 0.224E+02 0.107E+02 0.217E+02 -.199E-01 0.219E-01 -.341E-02
0.191E+03 0.956E+02 0.138E+03 -.198E+03 -.114E+03 -.168E+03 0.689E+01 0.182E+02 0.298E+02 -.723E-02 -.169E-01 0.206E-02
-.375E+00 -.156E+03 0.160E+03 -.658E+00 0.160E+03 -.166E+03 0.104E+01 -.394E+01 0.571E+01 -.216E-02 0.389E-03 0.105E-02
-.832E+02 -.841E+02 -.186E+03 0.861E+02 0.884E+02 0.190E+03 -.290E+01 -.433E+01 -.479E+01 -.212E-02 0.413E-02 -.577E-02
-.188E+03 0.106E+03 0.446E+02 0.195E+03 -.109E+03 -.444E+02 -.697E+01 0.249E+01 -.202E+00 0.354E-02 -.198E-02 0.449E-02
0.190E+03 -.500E+02 -.852E+02 -.195E+03 0.522E+02 0.892E+02 0.524E+01 -.211E+01 -.397E+01 0.346E-02 -.865E-03 0.728E-03
-.194E+02 -.753E+02 0.875E+01 0.210E+02 0.807E+02 -.791E+01 -.165E+01 -.540E+01 -.845E+00 0.664E-05 -.264E-03 0.678E-04
0.605E+02 -.286E+02 0.416E+02 -.659E+02 0.286E+02 -.431E+02 0.544E+01 -.130E-01 0.145E+01 -.407E-03 0.376E-03 -.206E-03
-.358E+02 -.164E+01 0.693E+02 0.388E+02 -.503E+00 -.736E+02 -.296E+01 0.215E+01 0.423E+01 -.425E-03 -.573E-03 -.290E-03
0.281E+02 -.601E+02 -.427E+02 -.315E+02 0.644E+02 0.438E+02 0.344E+01 -.429E+01 -.111E+01 -.503E-03 0.101E-02 -.187E-02
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-.199E+02 0.245E+02 -.708E+02 0.208E+02 -.274E+02 0.756E+02 -.910E+00 0.291E+01 -.480E+01 -.395E-03 0.655E-03 0.272E-04
-.641E+02 -.281E+02 0.321E+02 0.674E+02 0.322E+02 -.340E+02 -.328E+01 -.416E+01 0.187E+01 0.880E-03 -.471E-03 0.727E-03
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0.178E+02 -.621E+02 -.427E+02 -.163E+02 0.667E+02 0.454E+02 -.157E+01 -.461E+01 -.269E+01 0.129E-02 -.638E-03 0.122E-02
0.434E+02 0.400E+02 -.533E+02 -.449E+02 -.439E+02 0.571E+02 0.155E+01 0.386E+01 -.381E+01 -.543E-03 -.547E-03 0.238E-03
0.675E+02 -.205E+02 0.275E+02 -.720E+02 0.218E+02 -.307E+02 0.447E+01 -.130E+01 0.323E+01 0.627E-03 0.103E-02 0.232E-03
0.226E+02 0.479E+02 0.163E+02 -.226E+02 -.479E+02 -.163E+02 0.630E-01 -.138E-01 0.260E-01 -.870E-03 0.344E-03 -.740E-03
-----------------------------------------------------------------------------------------------
-.120E+02 -.323E+02 -.113E+02 0.639E-13 0.142E-12 0.107E-13 0.120E+02 0.323E+02 0.113E+02 -.502E-01 0.223E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09630 6.40853 4.84732 0.016436 -0.035307 -0.001833
5.70117 7.90044 4.51761 0.004636 0.010110 0.012865
5.49940 6.09176 6.39978 0.005968 0.011304 -0.002249
5.73705 5.24963 3.83839 -0.032496 0.010869 0.014927
3.49679 6.28656 4.54653 -0.000051 0.005177 -0.002312
5.47199 8.62980 3.30734 0.002668 -0.004383 0.012902
6.06828 6.99621 7.35064 0.001288 -0.021104 -0.015838
7.12141 4.86972 3.90322 0.041999 0.003667 -0.005305
2.48053 6.81855 5.39816 0.010138 0.017108 -0.022945
5.79313 9.66740 3.47331 -0.008209 0.001860 -0.002398
4.40537 8.62436 3.03058 0.002072 0.001618 -0.000306
6.05711 8.19980 2.47846 0.002601 0.005477 -0.020083
5.38512 7.83419 7.56322 0.008559 -0.007625 0.010727
7.02304 7.40686 6.98620 -0.008227 0.002411 0.014608
6.24436 6.43263 8.27797 -0.003365 0.009547 -0.010512
7.75684 5.69242 3.53852 -0.009551 -0.013739 0.007428
7.24887 3.99256 3.25419 -0.015558 0.017585 0.003938
7.41144 4.60454 4.93182 0.000857 0.003759 -0.013986
2.80977 7.73007 5.92707 -0.015899 -0.013007 -0.019219
2.17809 6.06542 6.14233 -0.002037 0.001590 0.010933
1.61367 7.07276 4.77087 -0.003647 -0.002405 0.019334
4.78398 3.72344 3.63234 0.001818 -0.004513 0.009324
-----------------------------------------------------------------------------------
total drift: -0.001005 0.014146 -0.000898
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0706558917 eV
energy without entropy= -116.0142814485 energy(sigma->0) = -116.05186441
d Force = 0.7272722E-04[ 0.829E-05, 0.137E-03] d Energy = 0.6669906E-04 0.603E-05
d Force =-0.1749498E+00[-0.174E+00,-0.176E+00] d Ewald =-0.1749500E+00 0.189E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1229427E-03 (-0.4045866E-02)
number of electron 57.0000152 magnetization
augmentation part 3.0698756 magnetization
free energy = -0.116070782689E+03 energy without entropy= -0.116014408861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6057115E-04 (-0.7388790E-04)
number of electron 57.0000152 magnetization
augmentation part 3.0698763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
1.1167
free energy = -0.116070843261E+03 energy without entropy= -0.116014469426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 224( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2740643E-05 (-0.1970686E-05)
number of electron 57.0000152 magnetization
augmentation part 3.0698763 magnetization
free energy = -0.116070840520E+03 energy without entropy= -0.116014466672E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5981 2 -79.7881 3 -79.7755 4 -80.2507 5 -79.7127
6 -58.8647 7 -58.9003 8 -58.9668 9 -58.9260 10 -41.0999
11 -41.1281 12 -41.1454 13 -41.1461 14 -41.1239 15 -41.1524
16 -41.3117 17 -41.1998 18 -41.2005 19 -41.2557 20 -41.1016
21 -41.1803 22 -39.1469
E-fermi : -2.9087 XC(G=0): -2.5395 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2263 2.00000
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3 -24.2630 2.00000
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24 -6.6091 2.00000
25 -6.4651 2.00000
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28 -5.7217 2.00000
29 -2.9118 1.02631
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2263 2.00000
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3 -24.2630 2.00000
4 -24.2099 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2630 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2263 2.00000
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4 -24.2099 2.00000
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6 -16.1139 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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25 -6.4661 2.00000
26 -6.2241 2.00000
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39 2.2635 -0.00000
40 2.3006 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.881 -6.846 0.016 0.099 -0.087 -0.012 -0.042 0.032
-6.846 3.823 0.030 -0.045 0.051 -0.002 0.021 -0.018
0.016 0.030 5.803 0.050 0.244 -1.902 -0.029 -0.108
0.099 -0.045 0.050 5.895 0.324 -0.029 -1.936 -0.138
-0.087 0.051 0.244 0.324 5.934 -0.107 -0.138 -1.929
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0.032 -0.018 -0.108 -0.138 -1.929 0.043 0.054 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 827.09421 348.26276 619.37556 -177.65017 71.46487 -47.61636
Hartree 1511.08540 1164.63665 1346.73530 -128.09401 42.55921 -46.79333
E(xc) -233.51914 -233.65143 -233.58791 -0.00832 0.15784 0.04844
Local -2955.58414 -2143.05116 -2585.88430 301.23342 -108.48634 96.36395
n-local -115.63303 -119.81095 -117.58281 -1.25155 0.65610 0.06735
augment 21.75322 22.80947 22.07701 0.33736 -0.41484 -0.11761
Kinetic 928.98156 944.62340 932.97806 5.40589 -5.89533 -1.91843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5743871 -3.9337334 -3.6415518 -0.0273642 0.0415153 0.0340006
in kB -5.7268020 -6.3025384 -5.8344117 -0.0438423 0.0665148 0.0544750
external PRESSURE = -5.9545840 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.194E+02 0.363E+01 -.128E+02 -.172E+02 -.251E+01 0.301E+00 -.215E+01 -.112E+01 -.130E-02 -.115E-02 0.128E-02
-.122E+03 -.199E+03 -.432E+02 0.140E+03 0.210E+03 0.690E+02 -.186E+02 -.113E+02 -.259E+02 -.225E-01 0.194E-02 0.969E-02
-.111E+01 0.167E+03 -.191E+03 -.593E+01 -.199E+03 0.198E+03 0.704E+01 0.318E+02 -.742E+01 0.293E-02 -.129E-01 -.384E-02
0.344E+02 0.167E+03 0.179E+03 -.568E+02 -.177E+03 -.201E+03 0.224E+02 0.107E+02 0.217E+02 0.839E-02 0.265E-02 -.143E-01
0.191E+03 0.954E+02 0.138E+03 -.198E+03 -.114E+03 -.168E+03 0.687E+01 0.182E+02 0.298E+02 -.535E-02 -.202E-01 0.222E-02
-.280E+00 -.156E+03 0.160E+03 -.759E+00 0.160E+03 -.166E+03 0.105E+01 -.394E+01 0.571E+01 -.324E-03 0.510E-04 -.235E-02
-.833E+02 -.840E+02 -.186E+03 0.862E+02 0.884E+02 0.190E+03 -.291E+01 -.432E+01 -.479E+01 -.166E-02 0.293E-02 -.437E-02
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-.193E+02 -.753E+02 0.874E+01 0.210E+02 0.807E+02 -.790E+01 -.165E+01 -.541E+01 -.845E+00 0.286E-03 0.210E-03 -.356E-03
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0.281E+02 -.601E+02 -.427E+02 -.315E+02 0.644E+02 0.438E+02 0.344E+01 -.429E+01 -.111E+01 -.432E-03 0.842E-03 -.142E-02
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-.199E+02 0.246E+02 -.708E+02 0.208E+02 -.275E+02 0.756E+02 -.913E+00 0.291E+01 -.481E+01 -.208E-03 0.474E-04 0.547E-03
-.641E+02 -.281E+02 0.321E+02 0.674E+02 0.323E+02 -.340E+02 -.328E+01 -.417E+01 0.187E+01 0.107E-02 -.619E-03 0.464E-03
-.295E+02 0.624E+02 0.439E+02 0.301E+02 -.670E+02 -.473E+02 -.665E+00 0.459E+01 0.337E+01 -.923E-04 -.117E-02 0.105E-02
-.462E+02 0.380E+02 -.499E+02 0.477E+02 -.394E+02 0.552E+02 -.151E+01 0.141E+01 -.528E+01 -.386E-03 -.219E-03 0.723E-03
0.178E+02 -.622E+02 -.427E+02 -.163E+02 0.668E+02 0.453E+02 -.157E+01 -.462E+01 -.269E+01 0.109E-02 -.365E-03 0.201E-02
0.433E+02 0.400E+02 -.534E+02 -.449E+02 -.439E+02 0.572E+02 0.154E+01 0.386E+01 -.381E+01 -.607E-03 -.725E-03 -.537E-04
0.676E+02 -.204E+02 0.275E+02 -.721E+02 0.217E+02 -.307E+02 0.448E+01 -.129E+01 0.323E+01 -.205E-03 0.542E-03 -.155E-03
0.226E+02 0.479E+02 0.163E+02 -.226E+02 -.479E+02 -.163E+02 0.629E-01 -.137E-01 0.260E-01 -.291E-03 0.148E-03 -.889E-03
-----------------------------------------------------------------------------------------------
-.120E+02 -.322E+02 -.113E+02 -.124E-12 -.135E-12 0.568E-13 0.120E+02 0.323E+02 0.113E+02 -.190E-01 -.375E-01 -.434E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09675 6.40829 4.84727 0.007301 -0.018107 0.004471
5.70239 7.90015 4.51712 0.000285 0.002256 0.019812
5.49916 6.09230 6.40001 0.002326 0.000335 -0.010468
5.73668 5.24913 3.83896 -0.033297 0.009139 0.008573
3.49705 6.28762 4.54639 0.004329 0.002310 -0.007271
5.47199 8.62979 3.30747 0.008003 -0.004588 0.007714
6.06832 6.99556 7.35107 -0.002680 -0.009023 -0.015548
7.12126 4.87027 3.90240 0.038010 -0.001898 0.002859
2.48032 6.81917 5.39760 0.018552 -0.011678 -0.018787
5.79241 9.66751 3.47349 -0.007489 0.004909 -0.000695
4.40543 8.62366 3.03100 -0.002013 0.000998 -0.000833
6.05726 8.20072 2.47817 0.002009 0.005033 -0.020774
5.38539 7.83340 7.56469 0.007126 -0.005450 0.010209
7.02270 7.40651 6.98681 -0.000424 0.005473 0.011674
6.24461 6.43191 8.27790 -0.001043 0.001549 -0.002153
7.75599 5.69318 3.53836 -0.003575 -0.002934 0.001456
7.24885 3.99369 3.25316 -0.014026 0.010003 -0.003424
7.41181 4.60451 4.93051 0.003720 0.002177 -0.007705
2.80850 7.73087 5.92506 -0.009529 0.008552 -0.007598
2.17954 6.06618 6.14272 -0.003179 0.003651 0.011069
1.61308 7.07097 4.77087 -0.015926 0.002291 0.008090
4.78423 3.72226 3.63482 0.001521 -0.004998 0.009328
-----------------------------------------------------------------------------------
total drift: -0.005082 0.014288 -0.002441
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0708405199 eV
energy without entropy= -116.0144666718 energy(sigma->0) = -116.05204924
d Force = 0.1852793E-03[ 0.142E-03, 0.229E-03] d Energy = 0.1846282E-03 0.651E-06
d Force =-0.3817043E+00[-0.380E+00,-0.383E+00] d Ewald =-0.3817047E+00 0.434E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000185 1 .order -0.000185 -0.000229 -0.000142
(g-gl).g = 0.557E-03 g.g = 0.522E-03 gl.gl = 0.590E-03
g(Force) = 0.522E-03 g(Stress)= 0.000E+00 ortho = 0.209E-04
gamma = 0.94445
trial = 0.42225
opt step = 1.10730 (harmonic = 1.10730) maximal distance =0.00652121
next E = -116.070956 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3662749E-04 (-0.1071066E-01)
number of electron 57.0000159 magnetization
augmentation part 3.0707600 magnetization
free energy = -0.116070806633E+03 energy without entropy= -0.116014433832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1632372E-03 (-0.1975123E-03)
number of electron 57.0000159 magnetization
augmentation part 3.0707578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
1.1049
free energy = -0.116070969870E+03 energy without entropy= -0.116014597090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 225( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.8330922E-05 (-0.5298354E-05)
number of electron 57.0000159 magnetization
augmentation part 3.0707578 magnetization
free energy = -0.116070961539E+03 energy without entropy= -0.116014588755E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5987 2 -79.7859 3 -79.7773 4 -80.2548 5 -79.7105
6 -58.8625 7 -58.8983 8 -58.9665 9 -58.9224 10 -41.0994
11 -41.1286 12 -41.1429 13 -41.1439 14 -41.1258 15 -41.1569
16 -41.3202 17 -41.2053 18 -41.2022 19 -41.2663 20 -41.0980
21 -41.1890 22 -39.1494
E-fermi : -2.9110 XC(G=0): -2.5398 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2629 2.00000
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38 1.8820 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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29 -2.9088 0.98129
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2292 2.00000
2 -24.4590 2.00000
3 -24.2633 2.00000
4 -24.2115 2.00000
5 -16.6938 2.00000
6 -16.1167 2.00000
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8 -15.8980 2.00000
9 -12.5914 2.00000
10 -11.3994 2.00000
11 -11.2217 2.00000
12 -11.1999 2.00000
13 -10.3624 2.00000
14 -10.2414 2.00000
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16 -10.0736 2.00000
17 -10.0247 2.00000
18 -9.7977 2.00000
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20 -9.6220 2.00000
21 -7.6113 2.00000
22 -7.1420 2.00000
23 -6.8388 2.00000
24 -6.6077 2.00000
25 -6.4665 2.00000
26 -6.2232 2.00000
27 -6.0356 2.00000
28 -5.7210 2.00000
29 -2.9142 1.02667
30 -0.0849 -0.00000
31 0.3527 -0.00000
32 0.8619 -0.00000
33 0.9330 -0.00000
34 1.1914 -0.00000
35 1.2025 -0.00000
36 1.4629 -0.00000
37 1.5897 -0.00000
38 1.6971 -0.00000
39 1.9977 -0.00000
40 2.2822 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4590 2.00000
3 -24.2634 2.00000
4 -24.2116 2.00000
5 -16.6937 2.00000
6 -16.1161 2.00000
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11 -11.2235 2.00000
12 -11.2000 2.00000
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22 -7.1414 2.00000
23 -6.8386 2.00000
24 -6.6078 2.00000
25 -6.4693 2.00000
26 -6.2247 2.00000
27 -6.0360 2.00000
28 -5.7207 2.00000
29 -2.9071 0.96671
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33 1.1791 -0.00000
34 1.2147 -0.00000
35 1.3423 -0.00000
36 1.4387 -0.00000
37 1.4912 -0.00000
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40 2.1977 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2291 2.00000
2 -24.4590 2.00000
3 -24.2634 2.00000
4 -24.2115 2.00000
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8 -15.8994 2.00000
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24 -6.6074 2.00000
25 -6.4681 2.00000
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28 -5.7229 2.00000
29 -2.9152 1.03513
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35 1.3125 -0.00000
36 1.4515 -0.00000
37 1.5877 -0.00000
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39 1.9602 -0.00000
40 2.1264 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2291 2.00000
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3 -24.2634 2.00000
4 -24.2115 2.00000
5 -16.6936 2.00000
6 -16.1163 2.00000
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9 -12.5908 2.00000
10 -11.3993 2.00000
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12 -11.1999 2.00000
13 -10.3622 2.00000
14 -10.2426 2.00000
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24 -6.6080 2.00000
25 -6.4668 2.00000
26 -6.2218 2.00000
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29 -2.9136 1.02146
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2292 2.00000
2 -24.4590 2.00000
3 -24.2633 2.00000
4 -24.2115 2.00000
5 -16.6930 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2288 2.00000
2 -24.4587 2.00000
3 -24.2629 2.00000
4 -24.2112 2.00000
5 -16.6927 2.00000
6 -16.1158 2.00000
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10 -11.3979 2.00000
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21 -7.6126 2.00000
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24 -6.6072 2.00000
25 -6.4674 2.00000
26 -6.2208 2.00000
27 -6.0348 2.00000
28 -5.7215 2.00000
29 -2.9141 1.02620
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38 2.0798 -0.00000
39 2.2652 -0.00000
40 2.2999 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.883 -6.847 0.007 0.096 -0.085 -0.009 -0.041 0.031
-6.847 3.824 0.035 -0.044 0.050 -0.004 0.020 -0.017
0.007 0.035 5.802 0.056 0.238 -1.902 -0.031 -0.106
0.096 -0.044 0.056 5.900 0.321 -0.032 -1.938 -0.137
-0.085 0.050 0.238 0.321 5.932 -0.105 -0.137 -1.928
-0.009 -0.004 -1.902 -0.032 -0.105 0.647 0.014 0.042
-0.041 0.020 -0.031 -1.938 -0.137 0.014 0.661 0.054
0.031 -0.017 -0.106 -0.137 -1.928 0.042 0.054 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 827.72999 347.94488 619.67167 -177.67859 71.37657 -47.71108
Hartree 1511.51707 1164.49769 1346.99305 -128.08711 42.33900 -46.89450
E(xc) -233.53809 -233.67236 -233.60913 -0.00712 0.15662 0.04872
Local -2956.58887 -2142.60248 -2586.42292 301.27080 -108.15987 96.58095
n-local -115.67923 -119.86742 -117.62533 -1.27033 0.66786 0.05572
augment 21.75308 22.81454 22.08000 0.33813 -0.41480 -0.11695
Kinetic 929.04063 944.79902 933.11527 5.40840 -5.89590 -1.91364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5178973 -3.8385934 -3.5498608 -0.0258178 0.0694799 0.0492223
in kB -5.6362953 -6.1501073 -5.6875065 -0.0413647 0.1113192 0.0788628
external PRESSURE = -5.8246364 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.193E+02 0.355E+01 -.128E+02 -.172E+02 -.244E+01 0.288E+00 -.212E+01 -.110E+01 -.763E-03 -.353E-02 0.162E-02
-.122E+03 -.198E+03 -.431E+02 0.141E+03 0.210E+03 0.690E+02 -.186E+02 -.113E+02 -.259E+02 -.368E-01 0.375E-02 0.162E-01
-.864E+00 0.167E+03 -.191E+03 -.625E+01 -.199E+03 0.198E+03 0.711E+01 0.318E+02 -.738E+01 0.801E-02 -.232E-01 -.672E-02
0.346E+02 0.167E+03 0.179E+03 -.571E+02 -.178E+03 -.200E+03 0.224E+02 0.108E+02 0.216E+02 0.148E-01 0.457E-02 -.226E-01
0.191E+03 0.951E+02 0.138E+03 -.197E+03 -.113E+03 -.168E+03 0.684E+01 0.181E+02 0.298E+02 -.101E-01 -.351E-01 0.393E-02
-.125E+00 -.156E+03 0.160E+03 -.923E+00 0.160E+03 -.166E+03 0.106E+01 -.394E+01 0.570E+01 0.327E-03 -.203E-03 -.333E-02
-.833E+02 -.840E+02 -.186E+03 0.862E+02 0.883E+02 0.190E+03 -.292E+01 -.431E+01 -.480E+01 -.179E-02 0.361E-02 -.764E-02
-.189E+03 0.106E+03 0.450E+02 0.196E+03 -.109E+03 -.449E+02 -.698E+01 0.247E+01 -.167E+00 0.132E-02 -.739E-02 0.795E-02
0.190E+03 -.500E+02 -.851E+02 -.195E+03 0.521E+02 0.890E+02 0.525E+01 -.214E+01 -.396E+01 0.204E-02 -.967E-02 0.296E-02
-.193E+02 -.754E+02 0.873E+01 0.209E+02 0.808E+02 -.788E+01 -.164E+01 -.541E+01 -.845E+00 0.660E-03 0.495E-03 -.534E-03
0.605E+02 -.285E+02 0.416E+02 -.660E+02 0.285E+02 -.431E+02 0.544E+01 -.428E-02 0.145E+01 -.406E-03 0.928E-03 -.115E-02
-.358E+02 -.176E+01 0.693E+02 0.388E+02 -.374E+00 -.736E+02 -.296E+01 0.214E+01 0.424E+01 -.165E-03 -.132E-02 -.160E-03
0.281E+02 -.600E+02 -.428E+02 -.315E+02 0.643E+02 0.439E+02 0.344E+01 -.429E+01 -.112E+01 -.423E-03 0.111E-02 -.240E-02
-.699E+02 -.346E+02 -.117E+02 0.748E+02 0.367E+02 0.991E+01 -.488E+01 -.215E+01 0.185E+01 0.226E-03 0.643E-03 -.136E-02
-.199E+02 0.246E+02 -.708E+02 0.208E+02 -.275E+02 0.757E+02 -.916E+00 0.291E+01 -.481E+01 -.182E-03 -.117E-03 0.686E-03
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-----------------------------------------------------------------------------------------------
-.120E+02 -.322E+02 -.113E+02 -.213E-13 -.149E-12 -.103E-12 0.120E+02 0.323E+02 0.113E+02 -.219E-01 -.703E-01 -.769E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09747 6.40792 4.84718 -0.009475 0.012937 0.014570
5.70438 7.89969 4.51634 -0.006294 -0.011852 0.030202
5.49878 6.09317 6.40039 -0.003600 -0.019038 -0.024961
5.73606 5.24831 3.83987 -0.030398 0.003967 -0.003488
3.49748 6.28936 4.54617 0.013539 -0.003204 -0.015755
5.47198 8.62975 3.30768 0.016280 -0.005235 -0.000461
6.06837 6.99449 7.35176 -0.008609 0.011498 -0.013314
7.12101 4.87115 3.90108 0.029094 -0.012089 0.018329
2.47996 6.82018 5.39670 0.031336 -0.059698 -0.010120
5.79125 9.66768 3.47377 -0.006607 0.009946 0.001728
4.40552 8.62253 3.03170 -0.008608 0.000266 -0.001874
6.05751 8.20222 2.47771 0.000421 0.004920 -0.021591
5.38581 7.83213 7.56707 0.004584 -0.001485 0.009314
7.02215 7.40593 6.98780 0.012767 0.011011 0.006601
6.24503 6.43076 8.27779 0.002566 -0.011486 0.012046
7.75461 5.69441 3.53811 0.006513 0.015546 -0.008611
7.24881 3.99554 3.25150 -0.011838 -0.002320 -0.015849
7.41241 4.60446 4.92837 0.008300 -0.000300 0.002423
2.80644 7.73216 5.92180 0.000716 0.044784 0.011939
2.18190 6.06742 6.14335 -0.004968 0.007623 0.010362
1.61213 7.06805 4.77088 -0.036746 0.009739 -0.010594
4.78464 3.72034 3.63886 0.001027 -0.005529 0.009105
-----------------------------------------------------------------------------------
total drift: -0.007270 0.010076 -0.000384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0709615394 eV
energy without entropy= -116.0145887547 energy(sigma->0) = -116.05217061
d Force = 0.1096234E-03[-0.105E-04, 0.230E-03] d Energy = 0.1210194E-03-0.114E-04
d Force =-0.6140079E+00[-0.611E+00,-0.617E+00] d Ewald =-0.6140092E+00 0.125E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1203726E-03 (-0.2567740E-02)
number of electron 57.0000161 magnetization
augmentation part 3.0707507 magnetization
free energy = -0.116071090243E+03 energy without entropy= -0.116014717849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3935415E-04 (-0.4676168E-04)
number of electron 57.0000161 magnetization
augmentation part 3.0708686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
1.1749
free energy = -0.116071129597E+03 energy without entropy= -0.116014757156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 226( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.1873858E-05 (-0.1229835E-05)
number of electron 57.0000161 magnetization
augmentation part 3.0708686 magnetization
free energy = -0.116071127723E+03 energy without entropy= -0.116014755269E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5972 2 -79.7847 3 -79.7787 4 -80.2543 5 -79.7108
6 -58.8617 7 -58.8976 8 -58.9672 9 -58.9214 10 -41.0978
11 -41.1256 12 -41.1416 13 -41.1450 14 -41.1263 15 -41.1534
16 -41.3229 17 -41.2084 18 -41.2092 19 -41.2606 20 -41.0995
21 -41.1836 22 -39.1498
E-fermi : -2.9113 XC(G=0): -2.5395 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2292 2.00000
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4 -24.2110 2.00000
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28 -5.7214 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.2110 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2292 2.00000
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6 -16.1171 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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25 -6.4691 2.00000
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40 2.3008 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.890 -6.851 0.004 0.098 -0.086 -0.008 -0.042 0.031
-6.851 3.826 0.037 -0.045 0.051 -0.004 0.021 -0.017
0.004 0.037 5.803 0.057 0.237 -1.902 -0.032 -0.105
0.098 -0.045 0.057 5.906 0.322 -0.032 -1.940 -0.138
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0.031 -0.017 -0.105 -0.138 -1.929 0.042 0.054 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 827.91074 347.76564 619.88939 -177.53179 71.29744 -47.80900
Hartree 1511.70147 1164.43405 1347.08318 -128.00635 42.25068 -46.92187
E(xc) -233.54193 -233.67668 -233.61333 -0.00660 0.15631 0.04827
Local -2956.95267 -2142.37882 -2586.71041 301.05551 -107.99493 96.68685
n-local -115.67635 -119.87092 -117.61744 -1.27272 0.66899 0.05830
augment 21.75229 22.81647 22.07990 0.33759 -0.41430 -0.11644
Kinetic 929.03279 944.83926 933.11517 5.39701 -5.89310 -1.90489
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5261290 -3.8234690 -3.5260073 -0.0273536 0.0710954 0.0412257
in kB -5.6494840 -6.1258754 -5.6492890 -0.0438254 0.1139074 0.0660509
external PRESSURE = -5.8082161 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.193E+02 0.353E+01 -.128E+02 -.172E+02 -.242E+01 0.277E+00 -.211E+01 -.110E+01 -.552E-03 -.174E-02 0.962E-03
-.122E+03 -.198E+03 -.430E+02 0.141E+03 0.210E+03 0.689E+02 -.186E+02 -.112E+02 -.258E+02 -.137E-01 0.632E-02 -.138E-02
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0.191E+03 0.949E+02 0.138E+03 -.197E+03 -.113E+03 -.168E+03 0.680E+01 0.181E+02 0.298E+02 -.958E-02 -.168E-01 0.433E-02
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-.295E+02 0.624E+02 0.441E+02 0.302E+02 -.670E+02 -.475E+02 -.666E+00 0.460E+01 0.338E+01 0.313E-03 -.811E-03 0.868E-03
-.463E+02 0.380E+02 -.499E+02 0.478E+02 -.394E+02 0.552E+02 -.152E+01 0.142E+01 -.529E+01 -.387E-04 -.317E-03 0.494E-03
0.179E+02 -.624E+02 -.425E+02 -.164E+02 0.670E+02 0.452E+02 -.156E+01 -.465E+01 -.268E+01 0.392E-03 -.130E-02 0.104E-02
0.432E+02 0.400E+02 -.535E+02 -.447E+02 -.438E+02 0.574E+02 0.153E+01 0.386E+01 -.382E+01 -.673E-03 -.532E-03 -.185E-03
0.677E+02 -.201E+02 0.275E+02 -.722E+02 0.213E+02 -.307E+02 0.450E+01 -.127E+01 0.323E+01 0.524E-03 0.283E-03 0.355E-03
0.225E+02 0.479E+02 0.161E+02 -.226E+02 -.479E+02 -.161E+02 0.628E-01 -.135E-01 0.261E-01 -.200E-03 -.132E-03 -.969E-03
-----------------------------------------------------------------------------------------------
-.119E+02 -.323E+02 -.113E+02 -.711E-14 -.149E-12 0.107E-13 0.119E+02 0.323E+02 0.113E+02 -.855E-03 -.273E-01 -.565E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09773 6.40787 4.84729 -0.013768 0.021013 0.009706
5.70531 7.89932 4.51627 -0.003312 -0.008987 0.022422
5.49855 6.09340 6.40030 -0.001706 -0.021531 -0.016118
5.73542 5.24794 3.84029 -0.013202 -0.004443 -0.006923
3.49784 6.29019 4.54588 0.011933 -0.005391 -0.018248
5.47215 8.62968 3.30778 0.011863 -0.005120 -0.001386
6.06831 6.99408 7.35197 -0.004759 0.008336 -0.004887
7.12121 4.87146 3.90061 0.007499 -0.006970 0.010929
2.48013 6.82003 5.39613 0.020878 -0.039841 -0.007552
5.79059 9.66788 3.47393 -0.005688 0.008775 0.003321
4.40547 8.62196 3.03203 -0.004528 -0.001102 -0.000352
6.05764 8.20302 2.47724 0.000161 0.003800 -0.018472
5.38608 7.83147 7.56837 -0.000384 0.002312 0.007669
7.02202 7.40577 6.98837 0.015165 0.011520 0.003634
6.24527 6.43005 8.27787 0.002161 -0.013083 0.009714
7.75399 5.69520 3.53788 0.008830 0.019706 -0.010757
7.24866 3.99644 3.25049 -0.009789 -0.006981 -0.018840
7.41280 4.60444 4.92732 0.011655 -0.003422 0.012977
2.80541 7.73330 5.92029 0.000173 0.039633 0.009842
2.18302 6.06813 6.14378 -0.004576 0.001663 0.013221
1.61124 7.06669 4.77076 -0.029640 0.005833 -0.009128
4.78485 3.71931 3.64099 0.001035 -0.005720 0.009227
-----------------------------------------------------------------------------------
total drift: -0.007391 0.014671 0.000034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0711277232 eV
energy without entropy= -116.0147552691 energy(sigma->0) = -116.05233691
d Force = 0.1606981E-03[ 0.141E-03, 0.180E-03] d Energy = 0.1661838E-03-0.549E-05
d Force =-0.2192254E+00[-0.218E+00,-0.220E+00] d Ewald =-0.2192253E+00-0.519E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000166 1 .order -0.000161 -0.000180 -0.000141
(g-gl).g = 0.789E-03 g.g = 0.814E-03 gl.gl = 0.522E-03
g(Force) = 0.814E-03 g(Stress)= 0.000E+00 ortho =-0.154E-04
gamma = 1.51069
trial = 0.22807
opt step = 0.91230 (harmonic = 1.04135) maximal distance =0.00851738
next E = -116.071374 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1549377E-03 (-0.2352189E-01)
number of electron 57.0000167 magnetization
augmentation part 3.0708786 magnetization
free energy = -0.116070974659E+03 energy without entropy= -0.116014603344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3929721E-03 (-0.4534847E-03)
number of electron 57.0000167 magnetization
augmentation part 3.0712565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
1.0968
free energy = -0.116071367632E+03 energy without entropy= -0.116014996183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1829533E-04 (-0.9321558E-05)
number of electron 57.0000167 magnetization
augmentation part 3.0711922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
0.9707 2.3851
free energy = -0.116071349336E+03 energy without entropy= -0.116014977865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 227( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3084484E-05 (-0.5733699E-05)
number of electron 57.0000167 magnetization
augmentation part 3.0711922 magnetization
free energy = -0.116071346252E+03 energy without entropy= -0.116014974818E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5912 2 -79.7797 3 -79.7817 4 -80.2498 5 -79.7119
6 -58.8629 7 -58.8972 8 -58.9679 9 -58.9206 10 -41.0961
11 -41.1206 12 -41.1398 13 -41.1493 14 -41.1293 15 -41.1482
16 -41.3323 17 -41.2176 18 -41.2269 19 -41.2473 20 -41.1017
21 -41.1714 22 -39.1507
E-fermi : -2.9109 XC(G=0): -2.5397 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2279 2.00000
2 -24.4508 2.00000
3 -24.2716 2.00000
4 -24.2089 2.00000
5 -16.6965 2.00000
6 -16.1201 2.00000
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10 -11.4004 2.00000
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12 -11.1983 2.00000
13 -10.3617 2.00000
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23 -6.8377 2.00000
24 -6.6066 2.00000
25 -6.4735 2.00000
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34 1.0599 -0.00000
35 1.1875 -0.00000
36 1.2719 -0.00000
37 1.8625 -0.00000
38 1.8822 -0.00000
39 2.0624 -0.00000
40 2.1355 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4512 2.00000
3 -24.2721 2.00000
4 -24.2094 2.00000
5 -16.6961 2.00000
6 -16.1200 2.00000
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24 -6.6073 2.00000
25 -6.4756 2.00000
26 -6.2232 2.00000
27 -6.0334 2.00000
28 -5.7244 2.00000
29 -2.9087 0.98090
30 0.0019 -0.00000
31 0.2352 -0.00000
32 0.7897 -0.00000
33 1.0816 -0.00000
34 1.3422 -0.00000
35 1.3704 -0.00000
36 1.4257 -0.00000
37 1.6100 -0.00000
38 1.6399 -0.00000
39 1.8134 -0.00000
40 2.1520 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4512 2.00000
3 -24.2720 2.00000
4 -24.2094 2.00000
5 -16.6966 2.00000
6 -16.1205 2.00000
7 -16.0094 2.00000
8 -15.8993 2.00000
9 -12.5925 2.00000
10 -11.4011 2.00000
11 -11.2244 2.00000
12 -11.1987 2.00000
13 -10.3610 2.00000
14 -10.2401 2.00000
15 -10.1187 2.00000
16 -10.0733 2.00000
17 -10.0263 2.00000
18 -9.7942 2.00000
19 -9.6951 2.00000
20 -9.6184 2.00000
21 -7.6202 2.00000
22 -7.1381 2.00000
23 -6.8392 2.00000
24 -6.6076 2.00000
25 -6.4717 2.00000
26 -6.2210 2.00000
27 -6.0340 2.00000
28 -5.7223 2.00000
29 -2.9142 1.02711
30 -0.0829 -0.00000
31 0.3498 -0.00000
32 0.8657 -0.00000
33 0.9338 -0.00000
34 1.1916 -0.00000
35 1.2044 -0.00000
36 1.4613 -0.00000
37 1.5907 -0.00000
38 1.6979 -0.00000
39 1.9970 -0.00000
40 2.2827 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4512 2.00000
3 -24.2720 2.00000
4 -24.2095 2.00000
5 -16.6966 2.00000
6 -16.1199 2.00000
7 -16.0100 2.00000
8 -15.8994 2.00000
9 -12.5918 2.00000
10 -11.4008 2.00000
11 -11.2261 2.00000
12 -11.1988 2.00000
13 -10.3621 2.00000
14 -10.2422 2.00000
15 -10.1135 2.00000
16 -10.0737 2.00000
17 -10.0264 2.00000
18 -9.7939 2.00000
19 -9.6949 2.00000
20 -9.6187 2.00000
21 -7.6202 2.00000
22 -7.1375 2.00000
23 -6.8390 2.00000
24 -6.6077 2.00000
25 -6.4746 2.00000
26 -6.2226 2.00000
27 -6.0343 2.00000
28 -5.7220 2.00000
29 -2.9070 0.96629
30 -0.0111 -0.00000
31 0.1367 -0.00000
32 0.8674 -0.00000
33 1.1809 -0.00000
34 1.2142 -0.00000
35 1.3402 -0.00000
36 1.4405 -0.00000
37 1.4904 -0.00000
38 1.7204 -0.00000
39 1.8066 -0.00000
40 2.1988 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4512 2.00000
3 -24.2721 2.00000
4 -24.2094 2.00000
5 -16.6959 2.00000
6 -16.1202 2.00000
7 -16.0093 2.00000
8 -15.9008 2.00000
9 -12.5915 2.00000
10 -11.4003 2.00000
11 -11.2243 2.00000
12 -11.1979 2.00000
13 -10.3628 2.00000
14 -10.2401 2.00000
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16 -10.0722 2.00000
17 -10.0249 2.00000
18 -9.7938 2.00000
19 -9.6984 2.00000
20 -9.6181 2.00000
21 -7.6217 2.00000
22 -7.1354 2.00000
23 -6.8382 2.00000
24 -6.6072 2.00000
25 -6.4734 2.00000
26 -6.2205 2.00000
27 -6.0337 2.00000
28 -5.7242 2.00000
29 -2.9151 1.03554
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33 0.7953 -0.00000
34 1.1020 -0.00000
35 1.3151 -0.00000
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37 1.5857 -0.00000
38 1.8504 -0.00000
39 1.9641 -0.00000
40 2.1269 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4511 2.00000
3 -24.2720 2.00000
4 -24.2094 2.00000
5 -16.6964 2.00000
6 -16.1201 2.00000
7 -16.0100 2.00000
8 -15.8994 2.00000
9 -12.5919 2.00000
10 -11.4011 2.00000
11 -11.2259 2.00000
12 -11.1987 2.00000
13 -10.3608 2.00000
14 -10.2413 2.00000
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17 -10.0263 2.00000
18 -9.7946 2.00000
19 -9.6948 2.00000
20 -9.6183 2.00000
21 -7.6203 2.00000
22 -7.1379 2.00000
23 -6.8394 2.00000
24 -6.6078 2.00000
25 -6.4721 2.00000
26 -6.2197 2.00000
27 -6.0341 2.00000
28 -5.7219 2.00000
29 -2.9135 1.02190
30 0.1309 -0.00000
31 0.2489 -0.00000
32 0.6046 -0.00000
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34 1.0782 -0.00000
35 1.4194 -0.00000
36 1.5251 -0.00000
37 1.7422 -0.00000
38 1.7807 -0.00000
39 1.9338 -0.00000
40 2.1330 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2283 2.00000
2 -24.4511 2.00000
3 -24.2720 2.00000
4 -24.2095 2.00000
5 -16.6958 2.00000
6 -16.1196 2.00000
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23 -6.8377 2.00000
24 -6.6078 2.00000
25 -6.4759 2.00000
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28 -5.7240 2.00000
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35 1.4084 -0.00000
36 1.6301 -0.00000
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39 1.9846 -0.00000
40 2.1755 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2280 2.00000
2 -24.4508 2.00000
3 -24.2716 2.00000
4 -24.2091 2.00000
5 -16.6956 2.00000
6 -16.1196 2.00000
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8 -15.9006 2.00000
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23 -6.8377 2.00000
24 -6.6070 2.00000
25 -6.4727 2.00000
26 -6.2187 2.00000
27 -6.0331 2.00000
28 -5.7228 2.00000
29 -2.9141 1.02657
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36 1.2146 -0.00000
37 1.3528 -0.00000
38 2.0795 -0.00000
39 2.2661 -0.00000
40 2.3031 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.917 -6.867 -0.003 0.103 -0.085 -0.005 -0.044 0.031
-6.867 3.835 0.041 -0.048 0.050 -0.006 0.022 -0.017
-0.003 0.041 5.810 0.060 0.234 -1.905 -0.033 -0.104
0.103 -0.048 0.060 5.925 0.325 -0.033 -1.948 -0.139
-0.085 0.050 0.234 0.325 5.940 -0.104 -0.138 -1.932
-0.005 -0.006 -1.905 -0.033 -0.104 0.648 0.014 0.042
-0.044 0.022 -0.033 -1.948 -0.138 0.014 0.665 0.055
0.031 -0.017 -0.104 -0.139 -1.932 0.042 0.055 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.44557 347.22538 620.54245 -177.09140 71.05381 -48.10101
Hartree 1512.22638 1164.22434 1347.33199 -127.76059 41.97357 -47.00313
E(xc) -233.55039 -233.68682 -233.62325 -0.00500 0.15526 0.04687
Local -2958.02006 -2141.69754 -2587.55853 300.40787 -107.48207 97.00117
n-local -115.66689 -119.87719 -117.59986 -1.28050 0.67475 0.06457
augment 21.74749 22.81989 22.07762 0.33562 -0.41273 -0.11520
Kinetic 929.00173 944.95269 933.11478 5.35771 -5.88266 -1.88269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5686358 -3.7917201 -3.4672740 -0.0362871 0.0799343 0.0105860
in kB -5.7175874 -6.0750079 -5.5551878 -0.0581384 0.1280690 0.0169607
external PRESSURE = -5.7825944 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.192E+02 0.347E+01 -.127E+02 -.171E+02 -.236E+01 0.254E+00 -.207E+01 -.111E+01 0.215E-02 -.277E-02 -.543E-03
-.123E+03 -.198E+03 -.428E+02 0.142E+03 0.209E+03 0.687E+02 -.187E+02 -.112E+02 -.258E+02 0.138E-01 -.148E-01 0.351E-02
-.604E+00 0.167E+03 -.191E+03 -.656E+01 -.198E+03 0.198E+03 0.717E+01 0.317E+02 -.735E+01 -.162E-02 0.903E-04 -.541E-02
0.346E+02 0.168E+03 0.178E+03 -.570E+02 -.179E+03 -.200E+03 0.224E+02 0.110E+02 0.215E+02 -.970E-02 -.290E-02 0.650E-02
0.190E+03 0.943E+02 0.138E+03 -.197E+03 -.112E+03 -.168E+03 0.669E+01 0.179E+02 0.299E+02 0.115E-01 0.722E-02 -.665E-02
-.451E-01 -.156E+03 0.160E+03 -.103E+01 0.160E+03 -.165E+03 0.107E+01 -.394E+01 0.568E+01 0.205E-02 -.257E-02 0.141E-02
-.833E+02 -.837E+02 -.186E+03 0.863E+02 0.880E+02 0.191E+03 -.292E+01 -.432E+01 -.479E+01 -.292E-03 -.445E-02 0.748E-03
-.188E+03 0.106E+03 0.455E+02 0.195E+03 -.108E+03 -.453E+02 -.701E+01 0.246E+01 -.153E+00 0.472E-03 0.191E-02 -.277E-02
0.190E+03 -.498E+02 -.850E+02 -.196E+03 0.519E+02 0.890E+02 0.523E+01 -.209E+01 -.397E+01 0.186E-02 -.223E-02 -.247E-02
-.190E+02 -.754E+02 0.869E+01 0.207E+02 0.808E+02 -.784E+01 -.162E+01 -.541E+01 -.845E+00 0.599E-03 0.886E-03 0.500E-04
0.605E+02 -.285E+02 0.416E+02 -.659E+02 0.285E+02 -.430E+02 0.543E+01 0.529E-02 0.144E+01 -.852E-03 -.247E-03 -.373E-03
-.357E+02 -.192E+01 0.694E+02 0.387E+02 -.193E+00 -.736E+02 -.296E+01 0.211E+01 0.425E+01 0.932E-03 -.114E-02 -.797E-03
0.281E+02 -.600E+02 -.429E+02 -.315E+02 0.643E+02 0.441E+02 0.344E+01 -.429E+01 -.115E+01 0.326E-03 -.794E-03 0.251E-03
-.699E+02 -.346E+02 -.118E+02 0.749E+02 0.368E+02 0.997E+01 -.489E+01 -.216E+01 0.184E+01 -.164E-03 -.826E-03 0.283E-03
-.200E+02 0.247E+02 -.708E+02 0.209E+02 -.276E+02 0.756E+02 -.921E+00 0.291E+01 -.480E+01 -.238E-04 -.165E-03 -.145E-03
-.640E+02 -.283E+02 0.321E+02 0.673E+02 0.325E+02 -.340E+02 -.328E+01 -.420E+01 0.187E+01 -.546E-03 -.104E-02 -.132E-03
-.295E+02 0.623E+02 0.443E+02 0.301E+02 -.669E+02 -.477E+02 -.660E+00 0.460E+01 0.340E+01 0.934E-04 0.111E-02 -.960E-04
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0.431E+02 0.399E+02 -.537E+02 -.446E+02 -.437E+02 0.576E+02 0.152E+01 0.385E+01 -.385E+01 -.240E-03 -.837E-03 0.950E-04
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0.225E+02 0.480E+02 0.159E+02 -.226E+02 -.480E+02 -.160E+02 0.628E-01 -.135E-01 0.261E-01 0.340E-03 0.113E-02 -.588E-03
-----------------------------------------------------------------------------------------------
-.118E+02 -.323E+02 -.113E+02 -.355E-13 -.355E-13 -.657E-13 0.117E+02 0.324E+02 0.113E+02 0.206E-01 -.221E-01 -.839E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09851 6.40773 4.84764 -0.025276 0.041884 -0.005853
5.70810 7.89823 4.51608 -0.008955 0.009467 0.002848
5.49785 6.09408 6.40004 0.006184 -0.032882 0.013668
5.73349 5.24684 3.84156 0.047274 -0.025109 -0.023500
3.49894 6.29270 4.54503 0.005228 -0.023286 -0.029147
5.47268 8.62946 3.30809 -0.001354 -0.004869 -0.004025
6.06811 6.99286 7.35258 0.007831 -0.002997 0.016908
7.12180 4.87239 3.89922 -0.056722 0.006368 -0.006934
2.48063 6.81958 5.39443 -0.011939 0.019270 -0.000663
5.78863 9.66847 3.47441 -0.003141 0.005059 0.007889
4.40533 8.62026 3.03302 0.010177 -0.003820 0.004722
6.05803 8.20544 2.47582 -0.001497 0.001704 -0.008278
5.38687 7.82950 7.57227 -0.015034 0.015219 0.002661
7.02161 7.40527 6.99009 0.021606 0.014193 -0.004879
6.24599 6.42792 8.27810 0.000832 -0.015530 0.000938
7.75212 5.69757 3.53721 0.015481 0.032655 -0.016451
7.24822 3.99915 3.24745 -0.003573 -0.019754 -0.027761
7.41399 4.60435 4.92418 0.022608 -0.012522 0.046754
2.80232 7.73672 5.91576 -0.003071 0.020675 0.001351
2.18641 6.07025 6.14508 -0.003685 -0.014812 0.021656
1.60859 7.06261 4.77042 -0.004608 -0.006090 -0.001516
4.78550 3.71624 3.64738 0.001633 -0.004823 0.009613
-----------------------------------------------------------------------------------
total drift: -0.010761 0.006450 -0.003067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0713462517 eV
energy without entropy= -116.0149748184 energy(sigma->0) = -116.05255577
d Force = 0.1750487E-03[-0.727E-04, 0.423E-03] d Energy = 0.2185285E-03-0.435E-04
d Force =-0.6476420E+00[-0.640E+00,-0.655E+00] d Ewald =-0.6476407E+00-0.132E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 1) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1402688E-03 (-0.3499718E-02)
number of electron 57.0000168 magnetization
augmentation part 3.0707510 magnetization
free energy = -0.116071489605E+03 energy without entropy= -0.116015118435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5384686E-04 (-0.6512725E-04)
number of electron 57.0000168 magnetization
augmentation part 3.0710673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
1.1133
free energy = -0.116071543452E+03 energy without entropy= -0.116015172176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 228( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.2018117E-05 (-0.1315166E-05)
number of electron 57.0000168 magnetization
augmentation part 3.0710673 magnetization
free energy = -0.116071541434E+03 energy without entropy= -0.116015170171E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5922 2 -79.7841 3 -79.7837 4 -80.2499 5 -79.7151
6 -58.8619 7 -58.8979 8 -58.9681 9 -58.9207 10 -41.0943
11 -41.1192 12 -41.1392 13 -41.1482 14 -41.1272 15 -41.1495
16 -41.3295 17 -41.2153 18 -41.2216 19 -41.2426 20 -41.0987
21 -41.1694 22 -39.1499
E-fermi : -2.9104 XC(G=0): -2.5385 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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25 -6.4717 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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40 2.3027 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.922 -6.870 0.001 0.104 -0.089 -0.007 -0.044 0.033
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0.001 0.038 5.812 0.057 0.237 -1.906 -0.031 -0.105
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0.033 -0.018 -0.105 -0.140 -1.933 0.042 0.055 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.62082 346.99347 620.48897 -176.90366 70.79523 -48.09091
Hartree 1512.19754 1164.14301 1347.36152 -127.68389 41.84723 -47.01995
E(xc) -233.54387 -233.68099 -233.61720 -0.00496 0.15513 0.04628
Local -2958.12536 -2141.41220 -2587.54644 300.15004 -107.11284 97.00314
n-local -115.65216 -119.86976 -117.59259 -1.26833 0.66461 0.07062
augment 21.74754 22.82343 22.08059 0.33425 -0.41140 -0.11526
Kinetic 928.95385 944.95043 933.08606 5.33456 -5.87129 -1.87976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5541131 -3.8050674 -3.4915513 -0.0419802 0.0666749 0.0141606
in kB -5.6943195 -6.0963927 -5.5940844 -0.0672597 0.1068250 0.0226878
external PRESSURE = -5.7949322 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.192E+02 0.343E+01 -.127E+02 -.171E+02 -.233E+01 0.273E+00 -.209E+01 -.111E+01 -.112E-02 -.410E-04 0.129E-02
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0.190E+03 0.941E+02 0.138E+03 -.197E+03 -.112E+03 -.168E+03 0.669E+01 0.179E+02 0.299E+02 -.148E-01 -.133E-01 0.144E-01
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-.295E+02 0.623E+02 0.443E+02 0.301E+02 -.669E+02 -.477E+02 -.660E+00 0.459E+01 0.340E+01 0.424E-03 -.658E-03 0.138E-02
-.464E+02 0.381E+02 -.499E+02 0.480E+02 -.395E+02 0.552E+02 -.153E+01 0.143E+01 -.529E+01 -.349E-03 0.754E-04 -.916E-04
0.181E+02 -.625E+02 -.422E+02 -.166E+02 0.672E+02 0.448E+02 -.153E+01 -.465E+01 -.265E+01 0.758E-03 -.217E-02 0.118E-02
0.431E+02 0.398E+02 -.538E+02 -.446E+02 -.437E+02 0.577E+02 0.151E+01 0.384E+01 -.385E+01 -.419E-03 0.114E-03 -.726E-03
0.678E+02 -.197E+02 0.273E+02 -.723E+02 0.209E+02 -.305E+02 0.450E+01 -.124E+01 0.320E+01 0.113E-02 0.365E-03 0.832E-03
0.225E+02 0.480E+02 0.159E+02 -.226E+02 -.480E+02 -.159E+02 0.628E-01 -.134E-01 0.263E-01 -.507E-03 0.194E-03 -.113E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.324E+02 -.114E+02 0.533E-13 -.426E-13 0.906E-13 0.118E+02 0.324E+02 0.113E+02 -.280E-01 0.867E-02 0.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09856 6.40811 4.84772 -0.015236 0.026627 -0.010270
5.70912 7.89789 4.51604 0.000526 0.012010 -0.004642
5.49763 6.09402 6.40008 0.005703 -0.026592 0.014823
5.73321 5.24614 3.84182 0.031579 -0.014819 -0.012983
3.49943 6.29347 4.54438 -0.004640 -0.015728 -0.028930
5.47287 8.62932 3.30817 -0.003711 0.002211 -0.003620
6.06811 6.99234 7.35300 0.011194 -0.002667 0.020699
7.12144 4.87283 3.89859 -0.039749 0.006180 -0.010375
2.48070 6.81960 5.39374 -0.019315 0.029746 0.005611
5.78781 9.66876 3.47468 -0.002939 0.000941 0.008865
4.40538 8.61954 3.03346 0.011112 -0.005297 0.005542
6.05817 8.20643 2.47517 -0.001415 -0.000395 -0.003784
5.38704 7.82887 7.57387 -0.016051 0.013368 0.000011
7.02167 7.40521 6.99073 0.017170 0.011217 -0.004825
6.24629 6.42691 8.27820 0.000676 -0.016345 -0.000636
7.75153 5.69886 3.53677 0.007132 0.022888 -0.012897
7.24800 4.00003 3.24595 -0.002024 -0.015324 -0.023653
7.41469 4.60419 4.92341 0.019719 -0.011072 0.039017
2.80105 7.73831 5.91396 -0.003828 0.011285 -0.003883
2.18773 6.07095 6.14582 -0.000490 -0.013470 0.016937
1.60748 7.06091 4.77026 0.003033 -0.009963 -0.000820
4.78578 3.71496 3.65003 0.001556 -0.004801 0.009815
-----------------------------------------------------------------------------------
total drift: -0.006310 0.009870 -0.004005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0715414337 eV
energy without entropy= -116.0151701715 energy(sigma->0) = -116.05275101
d Force = 0.1823397E-03[ 0.170E-03, 0.194E-03] d Energy = 0.1951820E-03-0.128E-04
d Force = 0.1101306E+00[ 0.111E+00, 0.109E+00] d Ewald = 0.1101308E+00-0.203E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000195 1 .order -0.000182 -0.000194 -0.000170
(g-gl).g = 0.104E-02 g.g = 0.104E-02 gl.gl = 0.814E-03
g(Force) = 0.104E-02 g(Stress)= 0.000E+00 ortho =-0.106E-03
gamma = 1.27727
trial = 0.21454
opt step = 0.85816 (harmonic = 1.72157) maximal distance =0.01063137
next E = -116.072126 (d E = -0.00078)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1621688E-03 (-0.3101473E-01)
number of electron 57.0000170 magnetization
augmentation part 3.0699626 magnetization
free energy = -0.116071381283E+03 energy without entropy= -0.116015010865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4570700E-03 (-0.5553452E-03)
number of electron 57.0000170 magnetization
augmentation part 3.0707625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
1.1084
free energy = -0.116071838353E+03 energy without entropy= -0.116015467609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2375177E-04 (-0.1180056E-04)
number of electron 57.0000170 magnetization
augmentation part 3.0705690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
0.9556 2.4841
free energy = -0.116071814601E+03 energy without entropy= -0.116015443880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2632078E-08 (-0.1003689E-04)
number of electron 57.0000170 magnetization
augmentation part 3.0703093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
2.4267 0.8411 0.8411
free energy = -0.116071814604E+03 energy without entropy= -0.116015443874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 229( 5) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8798579E-06 (-0.1555793E-05)
number of electron 57.0000170 magnetization
augmentation part 3.0703093 magnetization
free energy = -0.116071813724E+03 energy without entropy= -0.116015442942E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5937 2 -79.7893 3 -79.7864 4 -80.2451 5 -79.7233
6 -58.8669 7 -58.9005 8 -58.9666 9 -58.9290 10 -41.0921
11 -41.1204 12 -41.1406 13 -41.1491 14 -41.1255 15 -41.1469
16 -41.3133 17 -41.2057 18 -41.2109 19 -41.2338 20 -41.0984
21 -41.1642 22 -39.1466
E-fermi : -2.9073 XC(G=0): -2.5356 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2321 2.00000
2 -24.4537 2.00000
3 -24.2795 2.00000
4 -24.2139 2.00000
5 -16.6930 2.00000
6 -16.1180 2.00000
7 -16.0111 2.00000
8 -15.8917 2.00000
9 -12.5946 2.00000
10 -11.4037 2.00000
11 -11.2275 2.00000
12 -11.1983 2.00000
13 -10.3571 2.00000
14 -10.2380 2.00000
15 -10.1146 2.00000
16 -10.0711 2.00000
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18 -9.7899 2.00000
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20 -9.6162 2.00000
21 -7.6124 2.00000
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23 -6.8343 2.00000
24 -6.6090 2.00000
25 -6.4714 2.00000
26 -6.2306 2.00000
27 -6.0388 2.00000
28 -5.7293 2.00000
29 -2.9032 0.96566
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31 0.7006 -0.00000
32 0.8624 -0.00000
33 1.0079 -0.00000
34 1.0612 -0.00000
35 1.1909 -0.00000
36 1.2774 -0.00000
37 1.8623 -0.00000
38 1.8861 -0.00000
39 2.0662 -0.00000
40 2.1344 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2325 2.00000
2 -24.4541 2.00000
3 -24.2800 2.00000
4 -24.2143 2.00000
5 -16.6925 2.00000
6 -16.1179 2.00000
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14 -10.2386 2.00000
15 -10.1156 2.00000
16 -10.0707 2.00000
17 -10.0239 2.00000
18 -9.7902 2.00000
19 -9.6971 2.00000
20 -9.6166 2.00000
21 -7.6148 2.00000
22 -7.1375 2.00000
23 -6.8344 2.00000
24 -6.6097 2.00000
25 -6.4734 2.00000
26 -6.2312 2.00000
27 -6.0392 2.00000
28 -5.7325 2.00000
29 -2.9050 0.98076
30 0.0049 -0.00000
31 0.2328 -0.00000
32 0.7875 -0.00000
33 1.0850 -0.00000
34 1.3435 -0.00000
35 1.3734 -0.00000
36 1.4262 -0.00000
37 1.6144 -0.00000
38 1.6416 -0.00000
39 1.8178 -0.00000
40 2.1504 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2325 2.00000
2 -24.4541 2.00000
3 -24.2799 2.00000
4 -24.2144 2.00000
5 -16.6931 2.00000
6 -16.1184 2.00000
7 -16.0114 2.00000
8 -15.8920 2.00000
9 -12.5949 2.00000
10 -11.4045 2.00000
11 -11.2279 2.00000
12 -11.1987 2.00000
13 -10.3563 2.00000
14 -10.2376 2.00000
15 -10.1175 2.00000
16 -10.0717 2.00000
17 -10.0251 2.00000
18 -9.7910 2.00000
19 -9.6937 2.00000
20 -9.6167 2.00000
21 -7.6132 2.00000
22 -7.1410 2.00000
23 -6.8358 2.00000
24 -6.6100 2.00000
25 -6.4696 2.00000
26 -6.2289 2.00000
27 -6.0398 2.00000
28 -5.7303 2.00000
29 -2.9105 1.02732
30 -0.0847 -0.00000
31 0.3577 -0.00000
32 0.8649 -0.00000
33 0.9334 -0.00000
34 1.1902 -0.00000
35 1.2037 -0.00000
36 1.4634 -0.00000
37 1.5939 -0.00000
38 1.7001 -0.00000
39 2.0014 -0.00000
40 2.2810 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2325 2.00000
2 -24.4541 2.00000
3 -24.2800 2.00000
4 -24.2144 2.00000
5 -16.6930 2.00000
6 -16.1178 2.00000
7 -16.0120 2.00000
8 -15.8920 2.00000
9 -12.5942 2.00000
10 -11.4041 2.00000
11 -11.2297 2.00000
12 -11.1988 2.00000
13 -10.3574 2.00000
14 -10.2397 2.00000
15 -10.1123 2.00000
16 -10.0721 2.00000
17 -10.0252 2.00000
18 -9.7906 2.00000
19 -9.6936 2.00000
20 -9.6170 2.00000
21 -7.6132 2.00000
22 -7.1404 2.00000
23 -6.8355 2.00000
24 -6.6100 2.00000
25 -6.4726 2.00000
26 -6.2306 2.00000
27 -6.0401 2.00000
28 -5.7300 2.00000
29 -2.9033 0.96608
30 -0.0102 -0.00000
31 0.1366 -0.00000
32 0.8705 -0.00000
33 1.1797 -0.00000
34 1.2145 -0.00000
35 1.3441 -0.00000
36 1.4413 -0.00000
37 1.4930 -0.00000
38 1.7262 -0.00000
39 1.8064 -0.00000
40 2.2021 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2325 2.00000
2 -24.4541 2.00000
3 -24.2800 2.00000
4 -24.2143 2.00000
5 -16.6924 2.00000
6 -16.1181 2.00000
7 -16.0114 2.00000
8 -15.8934 2.00000
9 -12.5940 2.00000
10 -11.4037 2.00000
11 -11.2279 2.00000
12 -11.1979 2.00000
13 -10.3580 2.00000
14 -10.2376 2.00000
15 -10.1179 2.00000
16 -10.0707 2.00000
17 -10.0237 2.00000
18 -9.7906 2.00000
19 -9.6971 2.00000
20 -9.6165 2.00000
21 -7.6148 2.00000
22 -7.1381 2.00000
23 -6.8348 2.00000
24 -6.6096 2.00000
25 -6.4712 2.00000
26 -6.2284 2.00000
27 -6.0395 2.00000
28 -5.7322 2.00000
29 -2.9115 1.03573
30 0.1766 -0.00000
31 0.2933 -0.00000
32 0.5889 -0.00000
33 0.7966 -0.00000
34 1.1015 -0.00000
35 1.3157 -0.00000
36 1.4529 -0.00000
37 1.5860 -0.00000
38 1.8510 -0.00000
39 1.9684 -0.00000
40 2.1326 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2325 2.00000
2 -24.4540 2.00000
3 -24.2800 2.00000
4 -24.2144 2.00000
5 -16.6929 2.00000
6 -16.1180 2.00000
7 -16.0120 2.00000
8 -15.8920 2.00000
9 -12.5943 2.00000
10 -11.4044 2.00000
11 -11.2295 2.00000
12 -11.1987 2.00000
13 -10.3561 2.00000
14 -10.2388 2.00000
15 -10.1148 2.00000
16 -10.0720 2.00000
17 -10.0251 2.00000
18 -9.7914 2.00000
19 -9.6935 2.00000
20 -9.6167 2.00000
21 -7.6133 2.00000
22 -7.1408 2.00000
23 -6.8359 2.00000
24 -6.6101 2.00000
25 -6.4700 2.00000
26 -6.2277 2.00000
27 -6.0399 2.00000
28 -5.7298 2.00000
29 -2.9099 1.02213
30 0.1287 -0.00000
31 0.2473 -0.00000
32 0.6136 -0.00000
33 0.7321 -0.00000
34 1.0781 -0.00000
35 1.4200 -0.00000
36 1.5208 -0.00000
37 1.7427 -0.00000
38 1.7814 -0.00000
39 1.9370 -0.00000
40 2.1350 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2325 2.00000
2 -24.4541 2.00000
3 -24.2799 2.00000
4 -24.2144 2.00000
5 -16.6923 2.00000
6 -16.1174 2.00000
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10 -11.4030 2.00000
11 -11.2297 2.00000
12 -11.1982 2.00000
13 -10.3591 2.00000
14 -10.2397 2.00000
15 -10.1129 2.00000
16 -10.0711 2.00000
17 -10.0240 2.00000
18 -9.7904 2.00000
19 -9.6969 2.00000
20 -9.6168 2.00000
21 -7.6148 2.00000
22 -7.1372 2.00000
23 -6.8344 2.00000
24 -6.6101 2.00000
25 -6.4737 2.00000
26 -6.2304 2.00000
27 -6.0394 2.00000
28 -5.7320 2.00000
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31 0.2876 -0.00000
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33 0.6850 -0.00000
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35 1.4104 -0.00000
36 1.6323 -0.00000
37 1.7659 -0.00000
38 1.8268 -0.00000
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40 2.1772 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2322 2.00000
2 -24.4538 2.00000
3 -24.2796 2.00000
4 -24.2140 2.00000
5 -16.6920 2.00000
6 -16.1175 2.00000
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13 -10.3575 2.00000
14 -10.2386 2.00000
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16 -10.0707 2.00000
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21 -7.6145 2.00000
22 -7.1370 2.00000
23 -6.8344 2.00000
24 -6.6094 2.00000
25 -6.4705 2.00000
26 -6.2267 2.00000
27 -6.0388 2.00000
28 -5.7308 2.00000
29 -2.9104 1.02672
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31 0.4064 -0.00000
32 0.5022 -0.00000
33 0.7010 -0.00000
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35 0.9683 -0.00000
36 1.2176 -0.00000
37 1.3596 -0.00000
38 2.0827 -0.00000
39 2.2673 -0.00000
40 2.3011 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.111 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.111 0.001 0.001 15.141 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.926 -6.873 0.014 0.109 -0.102 -0.012 -0.046 0.038
-6.873 3.839 0.031 -0.052 0.060 -0.002 0.023 -0.021
0.014 0.031 5.812 0.046 0.247 -1.905 -0.027 -0.109
0.109 -0.052 0.046 5.919 0.336 -0.027 -1.945 -0.143
-0.102 0.060 0.247 0.336 5.954 -0.109 -0.143 -1.937
-0.012 -0.002 -1.905 -0.027 -0.109 0.649 0.012 0.044
-0.046 0.023 -0.027 -1.945 -0.143 0.012 0.664 0.056
0.038 -0.021 -0.109 -0.143 -1.937 0.044 0.056 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.13884 346.29228 620.32790 -176.33744 70.01329 -48.06267
Hartree 1512.04994 1163.87177 1347.37886 -127.44973 41.46235 -47.06942
E(xc) -233.52426 -233.66372 -233.59905 -0.00492 0.15478 0.04469
Local -2958.39488 -2140.56541 -2587.47670 299.37520 -105.99269 97.01380
n-local -115.59996 -119.82638 -117.55657 -1.23574 0.63566 0.08427
augment 21.73869 22.82327 22.07918 0.32999 -0.40778 -0.11535
Kinetic 928.79133 944.90291 932.96694 5.26273 -5.84186 -1.86742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5527754 -3.9177384 -3.6319159 -0.0599130 0.0237500 0.0278980
in kB -5.6921761 -6.2769117 -5.8189734 -0.0959912 0.0380517 0.0446976
external PRESSURE = -5.9293537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.191E+02 0.332E+01 -.125E+02 -.170E+02 -.221E+01 0.325E+00 -.216E+01 -.112E+01 -.194E-02 0.230E-02 -.244E-02
-.124E+03 -.198E+03 -.427E+02 0.143E+03 0.209E+03 0.684E+02 -.189E+02 -.112E+02 -.258E+02 0.800E-02 -.588E-02 0.235E-02
-.291E+00 0.166E+03 -.191E+03 -.689E+01 -.198E+03 0.198E+03 0.719E+01 0.317E+02 -.731E+01 -.483E-02 -.537E-03 0.224E-03
0.354E+02 0.168E+03 0.178E+03 -.580E+02 -.180E+03 -.199E+03 0.226E+02 0.111E+02 0.214E+02 -.775E-02 -.582E-02 -.315E-02
0.191E+03 0.935E+02 0.139E+03 -.197E+03 -.111E+03 -.169E+03 0.665E+01 0.179E+02 0.300E+02 0.115E-01 0.741E-02 -.132E-01
-.362E-01 -.156E+03 0.160E+03 -.105E+01 0.160E+03 -.165E+03 0.108E+01 -.393E+01 0.568E+01 -.649E-03 -.225E-02 0.204E-02
-.833E+02 -.834E+02 -.186E+03 0.862E+02 0.877E+02 0.190E+03 -.292E+01 -.430E+01 -.479E+01 -.344E-03 -.137E-02 0.474E-02
-.189E+03 0.105E+03 0.458E+02 0.196E+03 -.108E+03 -.457E+02 -.698E+01 0.244E+01 -.137E+00 -.544E-02 0.390E-02 -.493E-02
0.190E+03 -.495E+02 -.848E+02 -.196E+03 0.516E+02 0.888E+02 0.523E+01 -.206E+01 -.396E+01 0.545E-03 0.791E-03 -.312E-02
-.188E+02 -.754E+02 0.863E+01 0.204E+02 0.808E+02 -.777E+01 -.160E+01 -.541E+01 -.846E+00 -.858E-04 -.135E-04 -.825E-05
0.605E+02 -.284E+02 0.415E+02 -.659E+02 0.284E+02 -.429E+02 0.543E+01 0.157E-01 0.143E+01 -.548E-03 -.278E-03 -.675E-04
-.357E+02 -.212E+01 0.694E+02 0.386E+02 0.343E-01 -.736E+02 -.295E+01 0.209E+01 0.426E+01 0.648E-04 -.499E-03 -.534E-03
0.281E+02 -.599E+02 -.431E+02 -.315E+02 0.642E+02 0.442E+02 0.343E+01 -.429E+01 -.118E+01 -.451E-03 0.149E-03 0.631E-03
-.699E+02 -.346E+02 -.119E+02 0.747E+02 0.368E+02 0.100E+02 -.488E+01 -.216E+01 0.183E+01 0.365E-03 0.515E-04 0.435E-03
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0.183E+02 -.627E+02 -.419E+02 -.168E+02 0.673E+02 0.445E+02 -.150E+01 -.466E+01 -.262E+01 0.561E-03 0.108E-02 0.373E-03
0.429E+02 0.397E+02 -.540E+02 -.444E+02 -.435E+02 0.578E+02 0.149E+01 0.382E+01 -.387E+01 -.441E-03 -.752E-03 0.667E-03
0.678E+02 -.193E+02 0.272E+02 -.723E+02 0.205E+02 -.304E+02 0.451E+01 -.121E+01 0.318E+01 -.499E-03 0.401E-03 -.935E-03
0.225E+02 0.481E+02 0.157E+02 -.225E+02 -.481E+02 -.157E+02 0.626E-01 -.132E-01 0.264E-01 -.337E-03 0.876E-03 -.820E-03
-----------------------------------------------------------------------------------------------
-.119E+02 -.323E+02 -.113E+02 -.995E-13 -.213E-13 0.151E-12 0.119E+02 0.324E+02 0.114E+02 -.334E-02 0.102E-02 -.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09870 6.40924 4.84796 0.021984 -0.024285 -0.022800
5.71220 7.89687 4.51590 0.006733 0.036312 -0.027543
5.49699 6.09382 6.40019 0.009255 -0.013173 0.023975
5.73236 5.24404 3.84261 -0.004109 0.024852 0.007209
3.50090 6.29576 4.54245 -0.051578 -0.011939 -0.021944
5.47346 8.62891 3.30841 -0.008351 0.022417 -0.005847
6.06812 6.99077 7.35426 0.021225 0.004294 0.023147
7.12039 4.87415 3.89671 0.012918 0.002141 -0.009906
2.48093 6.81966 5.39168 -0.040343 0.062685 0.028004
5.78534 9.66963 3.47551 -0.002689 -0.014057 0.010015
4.40552 8.61738 3.03479 0.016947 -0.008948 0.007296
6.05860 8.20939 2.47322 -0.003017 -0.004358 0.011894
5.38753 7.82698 7.57864 -0.017495 0.007880 -0.009205
7.02186 7.40505 6.99264 0.002666 0.002907 -0.005443
6.24717 6.42388 8.27851 0.001336 -0.018459 -0.004752
7.74977 5.70272 3.53545 -0.016321 -0.006512 -0.001264
7.24735 4.00267 3.24145 0.004107 -0.002497 -0.010593
7.41682 4.60370 4.92108 0.011347 -0.006288 0.013427
2.79724 7.74306 5.90856 -0.007565 -0.020994 -0.021222
2.19168 6.07304 6.14805 0.011185 -0.005746 0.000285
1.60415 7.05582 4.76980 0.029623 -0.022071 0.004930
4.78661 3.71111 3.65801 0.002144 -0.004163 0.010335
-----------------------------------------------------------------------------------
total drift: -0.007762 0.011822 -0.003047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0718137240 eV
energy without entropy= -116.0154429418 energy(sigma->0) = -116.05302346
d Force = 0.2587590E-03[ 0.685E-05, 0.511E-03] d Energy = 0.2722903E-03-0.135E-04
d Force = 0.3442603E+00[ 0.355E+00, 0.334E+00] d Ewald = 0.3442647E+00-0.443E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1864406E-03 (-0.8126362E-02)
number of electron 57.0000172 magnetization
augmentation part 3.0701070 magnetization
free energy = -0.116072001045E+03 energy without entropy= -0.116015630782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1244762E-03 (-0.1470175E-03)
number of electron 57.0000172 magnetization
augmentation part 3.0700555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
1.1034
free energy = -0.116072125521E+03 energy without entropy= -0.116015755206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 230( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.7287520E-05 (-0.3959682E-05)
number of electron 57.0000172 magnetization
augmentation part 3.0700555 magnetization
free energy = -0.116072118233E+03 energy without entropy= -0.116015747969E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5951 2 -79.7909 3 -79.7841 4 -80.2466 5 -79.7209
6 -58.8653 7 -58.9005 8 -58.9669 9 -58.9263 10 -41.0948
11 -41.1231 12 -41.1395 13 -41.1447 14 -41.1244 15 -41.1519
16 -41.3130 17 -41.2024 18 -41.2001 19 -41.2424 20 -41.0924
21 -41.1719 22 -39.1481
E-fermi : -2.9090 XC(G=0): -2.5360 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2722 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2302 2.00000
2 -24.4541 2.00000
3 -24.2726 2.00000
4 -24.2132 2.00000
5 -16.6913 2.00000
6 -16.1172 2.00000
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10 -11.4022 2.00000
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17 -10.0227 2.00000
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21 -7.6132 2.00000
22 -7.1429 2.00000
23 -6.8349 2.00000
24 -6.6099 2.00000
25 -6.4693 2.00000
26 -6.2277 2.00000
27 -6.0394 2.00000
28 -5.7303 2.00000
29 -2.9122 1.02750
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35 1.2029 -0.00000
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40 2.2802 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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2 -24.4540 2.00000
3 -24.2727 2.00000
4 -24.2133 2.00000
5 -16.6912 2.00000
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12 -11.1967 2.00000
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27 -6.0397 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2727 2.00000
4 -24.2132 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2302 2.00000
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4 -24.2132 2.00000
5 -16.6911 2.00000
6 -16.1168 2.00000
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9 -12.5929 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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3 -24.2722 2.00000
4 -24.2129 2.00000
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25 -6.4701 2.00000
26 -6.2255 2.00000
27 -6.0385 2.00000
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37 1.3598 -0.00000
38 2.0828 -0.00000
39 2.2665 -0.00000
40 2.2982 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.138
total augmentation occupancy for first ion, spin component: 1
12.910 -6.863 0.009 0.102 -0.097 -0.010 -0.043 0.036
-6.863 3.833 0.034 -0.048 0.058 -0.003 0.022 -0.020
0.009 0.034 5.810 0.048 0.246 -1.905 -0.028 -0.109
0.102 -0.048 0.048 5.912 0.334 -0.028 -1.943 -0.142
-0.097 0.058 0.246 0.334 5.945 -0.108 -0.142 -1.934
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0.036 -0.020 -0.109 -0.142 -1.934 0.043 0.056 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.73550 346.09360 620.02254 -176.22229 69.74729 -48.01842
Hartree 1511.70875 1163.58706 1347.15630 -127.38222 41.22871 -47.08812
E(xc) -233.51418 -233.65381 -233.58942 -0.00401 0.15354 0.04496
Local -2957.63968 -2140.06554 -2586.96489 299.21166 -105.48961 97.01058
n-local -115.60415 -119.81389 -117.55111 -1.24211 0.64271 0.07567
augment 21.73863 22.82300 22.07951 0.32930 -0.40770 -0.11543
Kinetic 928.74970 944.84892 932.91723 5.24066 -5.84027 -1.87358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5778975 -3.9331290 -3.6823072 -0.0690148 0.0346750 0.0356533
in kB -5.7324262 -6.3015701 -5.8997091 -0.1105740 0.0555556 0.0571229
external PRESSURE = -5.9779018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.190E+02 0.312E+01 -.126E+02 -.169E+02 -.204E+01 0.306E+00 -.213E+01 -.109E+01 -.158E-03 0.139E-02 0.240E-02
-.124E+03 -.198E+03 -.428E+02 0.143E+03 0.209E+03 0.686E+02 -.189E+02 -.112E+02 -.257E+02 -.330E-01 -.894E-02 0.136E-01
-.111E+00 0.166E+03 -.191E+03 -.709E+01 -.198E+03 0.198E+03 0.721E+01 0.317E+02 -.731E+01 0.399E-03 0.130E-01 -.150E-01
0.355E+02 0.169E+03 0.177E+03 -.582E+02 -.180E+03 -.199E+03 0.226E+02 0.111E+02 0.214E+02 0.909E-02 0.969E-02 -.134E-01
0.191E+03 0.933E+02 0.139E+03 -.197E+03 -.111E+03 -.169E+03 0.667E+01 0.178E+02 0.300E+02 0.887E-02 -.122E-01 0.315E-01
0.215E-01 -.156E+03 0.160E+03 -.112E+01 0.160E+03 -.165E+03 0.109E+01 -.393E+01 0.567E+01 0.557E-03 -.301E-02 -.205E-02
-.832E+02 -.833E+02 -.185E+03 0.861E+02 0.876E+02 0.190E+03 -.293E+01 -.429E+01 -.479E+01 -.316E-02 0.767E-02 -.838E-02
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-.187E+02 -.755E+02 0.860E+01 0.203E+02 0.809E+02 -.774E+01 -.159E+01 -.542E+01 -.850E+00 0.542E-03 -.124E-04 -.452E-03
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0.281E+02 -.598E+02 -.431E+02 -.315E+02 0.641E+02 0.442E+02 0.343E+01 -.428E+01 -.118E+01 0.760E-04 0.571E-03 -.256E-02
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-.200E+02 0.249E+02 -.706E+02 0.210E+02 -.279E+02 0.754E+02 -.927E+00 0.293E+01 -.479E+01 -.425E-03 0.129E-02 0.289E-03
-.639E+02 -.284E+02 0.321E+02 0.671E+02 0.326E+02 -.339E+02 -.325E+01 -.419E+01 0.185E+01 0.597E-03 -.152E-02 0.119E-02
-.295E+02 0.621E+02 0.445E+02 0.302E+02 -.667E+02 -.479E+02 -.658E+00 0.457E+01 0.341E+01 -.223E-03 -.526E-03 0.236E-02
-.466E+02 0.381E+02 -.497E+02 0.481E+02 -.395E+02 0.549E+02 -.155E+01 0.144E+01 -.526E+01 -.135E-02 0.535E-03 -.769E-03
0.183E+02 -.628E+02 -.417E+02 -.168E+02 0.674E+02 0.443E+02 -.150E+01 -.467E+01 -.262E+01 0.185E-02 -.139E-02 0.266E-02
0.428E+02 0.397E+02 -.540E+02 -.442E+02 -.435E+02 0.579E+02 0.147E+01 0.382E+01 -.387E+01 -.737E-03 -.939E-04 -.559E-03
0.679E+02 -.191E+02 0.272E+02 -.724E+02 0.203E+02 -.304E+02 0.452E+01 -.119E+01 0.319E+01 0.149E-03 0.121E-02 0.461E-03
0.225E+02 0.481E+02 0.156E+02 -.225E+02 -.481E+02 -.156E+02 0.626E-01 -.132E-01 0.267E-01 -.870E-04 0.676E-03 -.155E-02
-----------------------------------------------------------------------------------------------
-.119E+02 -.324E+02 -.114E+02 -.188E-12 -.355E-13 0.480E-13 0.119E+02 0.324E+02 0.114E+02 -.161E-01 -.177E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09914 6.40939 4.84770 0.005746 -0.014564 -0.007167
5.71380 7.89697 4.51538 0.001426 0.017265 -0.019080
5.49683 6.09351 6.40064 0.007673 -0.003865 0.009440
5.73188 5.24342 3.84311 -0.002735 0.025227 0.004505
3.50077 6.29668 4.54114 -0.039834 -0.000216 -0.006118
5.47361 8.62908 3.30843 -0.001077 0.017031 -0.010119
6.06848 6.99008 7.35525 0.008814 0.008532 0.017850
7.12009 4.87483 3.89563 0.027194 -0.007642 0.001293
2.48038 6.82073 5.39114 -0.024485 0.015811 0.024915
5.78410 9.66982 3.47607 0.000245 -0.004732 0.009149
4.40587 8.61618 3.03556 0.006026 -0.007930 0.003385
6.05875 8.21075 2.47246 -0.003525 -0.003299 0.014852
5.38747 7.82619 7.58080 -0.010367 -0.000987 -0.011773
7.02199 7.40502 6.99347 0.000101 0.000630 -0.004327
6.24763 6.42210 8.27858 0.004115 -0.018989 0.000406
7.74864 5.70449 3.53479 -0.019814 -0.010974 -0.000445
7.24710 4.00392 3.23908 0.005030 0.004992 -0.004768
7.41804 4.60336 4.92018 0.004614 -0.001181 -0.008085
2.79527 7.74503 5.90559 0.000058 -0.002110 -0.011977
2.19379 6.07396 6.14914 0.013396 0.007176 -0.007892
1.60302 7.05298 4.76966 0.015511 -0.016173 -0.004175
4.78705 3.70918 3.66205 0.001890 -0.004004 0.010130
-----------------------------------------------------------------------------------
total drift: -0.006686 0.009633 0.000961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0721182332 eV
energy without entropy= -116.0157479692 energy(sigma->0) = -116.05332815
d Force = 0.2935262E-03[ 0.221E-03, 0.366E-03] d Energy = 0.3045092E-03-0.110E-04
d Force = 0.9073802E+00[ 0.909E+00, 0.905E+00] d Ewald = 0.9073800E+00 0.114E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000305 1 .order -0.000294 -0.000366 -0.000221
(g-gl).g = 0.950E-03 g.g = 0.106E-02 gl.gl = 0.104E-02
g(Force) = 0.106E-02 g(Stress)= 0.000E+00 ortho = 0.106E-04
gamma = 0.91149
trial = 0.34326
opt step = 0.86381 (harmonic = 0.86381) maximal distance =0.01018486
next E = -116.072275 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.8329114E-04 (-0.1846083E-01)
number of electron 57.0000174 magnetization
augmentation part 3.0693490 magnetization
free energy = -0.116072042230E+03 energy without entropy= -0.116015672840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2658531E-03 (-0.3192244E-03)
number of electron 57.0000174 magnetization
augmentation part 3.0692832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
1.1482
free energy = -0.116072308083E+03 energy without entropy= -0.116015938574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1521220E-04 (-0.8646117E-05)
number of electron 57.0000174 magnetization
augmentation part 3.0692685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
0.9572 2.3650
free energy = -0.116072292870E+03 energy without entropy= -0.116015923412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 231( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2246695E-05 (-0.4740548E-05)
number of electron 57.0000174 magnetization
augmentation part 3.0692685 magnetization
free energy = -0.116072295117E+03 energy without entropy= -0.116015925679E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5999 2 -79.7898 3 -79.7842 4 -80.2487 5 -79.7169
6 -58.8618 7 -58.9024 8 -58.9723 9 -58.9245 10 -41.0963
11 -41.1261 12 -41.1370 13 -41.1417 14 -41.1257 15 -41.1524
16 -41.3098 17 -41.1990 18 -41.1930 19 -41.2541 20 -41.0886
21 -41.1791 22 -39.1503
E-fermi : -2.9116 XC(G=0): -2.5368 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4544 2.00000
3 -24.2618 2.00000
4 -24.2109 2.00000
5 -16.6894 2.00000
6 -16.1156 2.00000
7 -16.0091 2.00000
8 -15.8902 2.00000
9 -12.5917 2.00000
10 -11.3988 2.00000
11 -11.2246 2.00000
12 -11.1939 2.00000
13 -10.3559 2.00000
14 -10.2350 2.00000
15 -10.1139 2.00000
16 -10.0655 2.00000
17 -10.0194 2.00000
18 -9.7870 2.00000
19 -9.6897 2.00000
20 -9.6170 2.00000
21 -7.6129 2.00000
22 -7.1438 2.00000
23 -6.8323 2.00000
24 -6.6091 2.00000
25 -6.4712 2.00000
26 -6.2269 2.00000
27 -6.0379 2.00000
28 -5.7292 2.00000
29 -2.9075 0.96529
30 -0.2330 -0.00000
31 0.6996 -0.00000
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33 1.0039 -0.00000
34 1.0605 -0.00000
35 1.1908 -0.00000
36 1.2790 -0.00000
37 1.8602 -0.00000
38 1.8837 -0.00000
39 2.0640 -0.00000
40 2.1312 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4549 2.00000
3 -24.2623 2.00000
4 -24.2114 2.00000
5 -16.6889 2.00000
6 -16.1155 2.00000
7 -16.0093 2.00000
8 -15.8919 2.00000
9 -12.5910 2.00000
10 -11.3985 2.00000
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12 -11.1935 2.00000
13 -10.3581 2.00000
14 -10.2357 2.00000
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17 -10.0187 2.00000
18 -9.7873 2.00000
19 -9.6935 2.00000
20 -9.6175 2.00000
21 -7.6153 2.00000
22 -7.1414 2.00000
23 -6.8324 2.00000
24 -6.6098 2.00000
25 -6.4731 2.00000
26 -6.2275 2.00000
27 -6.0382 2.00000
28 -5.7323 2.00000
29 -2.9093 0.98029
30 0.0038 -0.00000
31 0.2317 -0.00000
32 0.7839 -0.00000
33 1.0824 -0.00000
34 1.3433 -0.00000
35 1.3733 -0.00000
36 1.4253 -0.00000
37 1.6132 -0.00000
38 1.6413 -0.00000
39 1.8181 -0.00000
40 2.1451 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4548 2.00000
3 -24.2622 2.00000
4 -24.2114 2.00000
5 -16.6895 2.00000
6 -16.1160 2.00000
7 -16.0094 2.00000
8 -15.8904 2.00000
9 -12.5920 2.00000
10 -11.3995 2.00000
11 -11.2250 2.00000
12 -11.1942 2.00000
13 -10.3551 2.00000
14 -10.2347 2.00000
15 -10.1168 2.00000
16 -10.0662 2.00000
17 -10.0197 2.00000
18 -9.7882 2.00000
19 -9.6901 2.00000
20 -9.6176 2.00000
21 -7.6137 2.00000
22 -7.1450 2.00000
23 -6.8338 2.00000
24 -6.6101 2.00000
25 -6.4693 2.00000
26 -6.2253 2.00000
27 -6.0388 2.00000
28 -5.7301 2.00000
29 -2.9149 1.02779
30 -0.0855 -0.00000
31 0.3581 -0.00000
32 0.8593 -0.00000
33 0.9315 -0.00000
34 1.1886 -0.00000
35 1.2029 -0.00000
36 1.4621 -0.00000
37 1.5924 -0.00000
38 1.6985 -0.00000
39 2.0022 -0.00000
40 2.2796 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4548 2.00000
3 -24.2623 2.00000
4 -24.2114 2.00000
5 -16.6894 2.00000
6 -16.1154 2.00000
7 -16.0100 2.00000
8 -15.8905 2.00000
9 -12.5913 2.00000
10 -11.3992 2.00000
11 -11.2267 2.00000
12 -11.1943 2.00000
13 -10.3562 2.00000
14 -10.2368 2.00000
15 -10.1115 2.00000
16 -10.0666 2.00000
17 -10.0199 2.00000
18 -9.7878 2.00000
19 -9.6899 2.00000
20 -9.6179 2.00000
21 -7.6136 2.00000
22 -7.1444 2.00000
23 -6.8335 2.00000
24 -6.6101 2.00000
25 -6.4723 2.00000
26 -6.2269 2.00000
27 -6.0392 2.00000
28 -5.7298 2.00000
29 -2.9076 0.96574
30 -0.0110 -0.00000
31 0.1359 -0.00000
32 0.8656 -0.00000
33 1.1776 -0.00000
34 1.2135 -0.00000
35 1.3459 -0.00000
36 1.4397 -0.00000
37 1.4934 -0.00000
38 1.7246 -0.00000
39 1.8035 -0.00000
40 2.1991 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4548 2.00000
3 -24.2623 2.00000
4 -24.2113 2.00000
5 -16.6888 2.00000
6 -16.1157 2.00000
7 -16.0094 2.00000
8 -15.8919 2.00000
9 -12.5911 2.00000
10 -11.3987 2.00000
11 -11.2249 2.00000
12 -11.1934 2.00000
13 -10.3568 2.00000
14 -10.2347 2.00000
15 -10.1171 2.00000
16 -10.0651 2.00000
17 -10.0185 2.00000
18 -9.7878 2.00000
19 -9.6935 2.00000
20 -9.6174 2.00000
21 -7.6153 2.00000
22 -7.1420 2.00000
23 -6.8328 2.00000
24 -6.6097 2.00000
25 -6.4708 2.00000
26 -6.2248 2.00000
27 -6.0385 2.00000
28 -5.7321 2.00000
29 -2.9159 1.03606
30 0.1752 -0.00000
31 0.2931 -0.00000
32 0.5874 -0.00000
33 0.7926 -0.00000
34 1.0999 -0.00000
35 1.3149 -0.00000
36 1.4521 -0.00000
37 1.5839 -0.00000
38 1.8507 -0.00000
39 1.9676 -0.00000
40 2.1338 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4547 2.00000
3 -24.2623 2.00000
4 -24.2114 2.00000
5 -16.6893 2.00000
6 -16.1156 2.00000
7 -16.0100 2.00000
8 -15.8905 2.00000
9 -12.5914 2.00000
10 -11.3995 2.00000
11 -11.2265 2.00000
12 -11.1942 2.00000
13 -10.3549 2.00000
14 -10.2359 2.00000
15 -10.1141 2.00000
16 -10.0665 2.00000
17 -10.0197 2.00000
18 -9.7885 2.00000
19 -9.6898 2.00000
20 -9.6175 2.00000
21 -7.6138 2.00000
22 -7.1447 2.00000
23 -6.8339 2.00000
24 -6.6102 2.00000
25 -6.4697 2.00000
26 -6.2240 2.00000
27 -6.0390 2.00000
28 -5.7297 2.00000
29 -2.9143 1.02266
30 0.1278 -0.00000
31 0.2467 -0.00000
32 0.6131 -0.00000
33 0.7311 -0.00000
34 1.0727 -0.00000
35 1.4189 -0.00000
36 1.5179 -0.00000
37 1.7414 -0.00000
38 1.7812 -0.00000
39 1.9363 -0.00000
40 2.1332 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4548 2.00000
3 -24.2622 2.00000
4 -24.2114 2.00000
5 -16.6887 2.00000
6 -16.1150 2.00000
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8 -15.8919 2.00000
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10 -11.3981 2.00000
11 -11.2267 2.00000
12 -11.1937 2.00000
13 -10.3579 2.00000
14 -10.2367 2.00000
15 -10.1122 2.00000
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17 -10.0188 2.00000
18 -9.7876 2.00000
19 -9.6933 2.00000
20 -9.6176 2.00000
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22 -7.1411 2.00000
23 -6.8323 2.00000
24 -6.6102 2.00000
25 -6.4734 2.00000
26 -6.2267 2.00000
27 -6.0385 2.00000
28 -5.7318 2.00000
29 -2.9087 0.97511
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33 0.6829 -0.00000
34 1.0987 -0.00000
35 1.4088 -0.00000
36 1.6322 -0.00000
37 1.7630 -0.00000
38 1.8263 -0.00000
39 1.9862 -0.00000
40 2.1716 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4545 2.00000
3 -24.2619 2.00000
4 -24.2110 2.00000
5 -16.6885 2.00000
6 -16.1151 2.00000
7 -16.0099 2.00000
8 -15.8917 2.00000
9 -12.5901 2.00000
10 -11.3981 2.00000
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14 -10.2357 2.00000
15 -10.1140 2.00000
16 -10.0651 2.00000
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18 -9.7878 2.00000
19 -9.6927 2.00000
20 -9.6172 2.00000
21 -7.6150 2.00000
22 -7.1409 2.00000
23 -6.8324 2.00000
24 -6.6094 2.00000
25 -6.4701 2.00000
26 -6.2231 2.00000
27 -6.0379 2.00000
28 -5.7306 2.00000
29 -2.9148 1.02705
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31 0.4062 -0.00000
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36 1.2153 -0.00000
37 1.3585 -0.00000
38 2.0824 -0.00000
39 2.2649 -0.00000
40 2.2936 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.881 -6.846 0.001 0.092 -0.090 -0.006 -0.039 0.033
-6.846 3.823 0.039 -0.042 0.053 -0.005 0.019 -0.018
0.001 0.039 5.803 0.053 0.242 -1.902 -0.030 -0.107
0.092 -0.042 0.053 5.901 0.330 -0.030 -1.938 -0.141
-0.090 0.053 0.242 0.330 5.928 -0.107 -0.141 -1.927
-0.006 -0.005 -1.902 -0.030 -0.107 0.647 0.013 0.043
-0.039 0.019 -0.030 -1.938 -0.141 0.013 0.661 0.055
0.033 -0.018 -0.107 -0.141 -1.927 0.043 0.055 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.11885 345.79245 619.55633 -176.04545 69.34252 -47.95335
Hartree 1511.20026 1163.16233 1346.81386 -127.28569 40.89030 -47.11326
E(xc) -233.49826 -233.63833 -233.57414 -0.00290 0.15184 0.04550
Local -2956.50733 -2139.32610 -2586.19813 298.96677 -104.74186 97.00473
n-local -115.61065 -119.79986 -117.53750 -1.25536 0.65413 0.05955
augment 21.73473 22.81852 22.07591 0.32835 -0.40798 -0.11565
Kinetic 928.68850 944.76819 932.83931 5.20845 -5.84342 -1.88223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6263881 -3.9752781 -3.7768294 -0.0858258 0.0455273 0.0452797
in kB -5.8101168 -6.3691005 -6.0511505 -0.1375082 0.0729429 0.0725461
external PRESSURE = -6.0767893 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.187E+02 0.284E+01 -.127E+02 -.166E+02 -.178E+01 0.277E+00 -.209E+01 -.104E+01 0.214E-02 -.413E-03 -.560E-02
-.125E+03 -.198E+03 -.430E+02 0.144E+03 0.209E+03 0.687E+02 -.190E+02 -.112E+02 -.257E+02 0.107E-01 0.847E-02 -.114E-01
0.167E+00 0.166E+03 -.190E+03 -.741E+01 -.198E+03 0.198E+03 0.725E+01 0.317E+02 -.731E+01 0.593E-03 -.548E-02 0.713E-02
0.358E+02 0.169E+03 0.177E+03 -.585E+02 -.180E+03 -.198E+03 0.227E+02 0.112E+02 0.213E+02 -.722E-02 -.290E-02 -.480E-02
0.190E+03 0.928E+02 0.139E+03 -.197E+03 -.111E+03 -.169E+03 0.671E+01 0.178E+02 0.300E+02 -.614E-02 0.522E-02 -.121E-01
0.114E+00 -.156E+03 0.160E+03 -.121E+01 0.160E+03 -.165E+03 0.111E+01 -.394E+01 0.566E+01 0.581E-03 -.121E-02 0.243E-02
-.831E+02 -.832E+02 -.185E+03 0.861E+02 0.875E+02 0.190E+03 -.294E+01 -.427E+01 -.480E+01 0.254E-02 -.644E-03 0.712E-02
-.189E+03 0.105E+03 0.461E+02 0.196E+03 -.108E+03 -.460E+02 -.698E+01 0.242E+01 -.975E-01 -.493E-02 0.392E-02 -.610E-02
0.190E+03 -.494E+02 -.847E+02 -.195E+03 0.515E+02 0.887E+02 0.523E+01 -.211E+01 -.395E+01 -.466E-02 0.481E-02 -.981E-03
-.186E+02 -.755E+02 0.854E+01 0.202E+02 0.810E+02 -.768E+01 -.158E+01 -.543E+01 -.856E+00 -.308E-03 -.116E-02 -.651E-04
0.606E+02 -.283E+02 0.415E+02 -.661E+02 0.283E+02 -.429E+02 0.545E+01 0.340E-01 0.142E+01 0.868E-03 0.104E-03 0.210E-03
-.356E+02 -.226E+01 0.694E+02 0.386E+02 0.194E+00 -.736E+02 -.295E+01 0.207E+01 0.426E+01 -.347E-03 -.188E-03 0.608E-03
0.281E+02 -.597E+02 -.431E+02 -.315E+02 0.639E+02 0.443E+02 0.342E+01 -.427E+01 -.119E+01 -.246E-03 0.469E-03 0.994E-03
-.698E+02 -.347E+02 -.118E+02 0.746E+02 0.369E+02 0.100E+02 -.487E+01 -.217E+01 0.183E+01 0.889E-03 0.472E-04 0.634E-03
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0.426E+02 0.396E+02 -.541E+02 -.440E+02 -.434E+02 0.580E+02 0.145E+01 0.381E+01 -.387E+01 -.756E-03 0.565E-03 -.194E-03
0.679E+02 -.188E+02 0.272E+02 -.725E+02 0.200E+02 -.304E+02 0.454E+01 -.117E+01 0.320E+01 0.402E-03 0.534E-03 0.183E-03
0.224E+02 0.481E+02 0.154E+02 -.225E+02 -.481E+02 -.154E+02 0.626E-01 -.131E-01 0.264E-01 0.171E-03 0.909E-03 -.107E-02
-----------------------------------------------------------------------------------------------
-.120E+02 -.325E+02 -.114E+02 -.188E-12 -.497E-13 -.728E-13 0.120E+02 0.325E+02 0.115E+02 -.640E-02 0.140E-01 -.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09980 6.40961 4.84730 -0.016915 0.002689 0.017749
5.71624 7.89713 4.51458 -0.008341 -0.013602 -0.001202
5.49658 6.09303 6.40132 0.007471 0.015444 -0.014802
5.73115 5.24250 3.84388 -0.002374 0.024330 -0.003058
3.50056 6.29807 4.53917 -0.025768 0.017666 0.022322
5.47383 8.62934 3.30847 0.010380 0.009908 -0.019424
6.06902 6.98903 7.35676 -0.010304 0.020332 0.000462
7.11964 4.87586 3.89399 0.050116 -0.027161 0.024974
2.47953 6.82234 5.39032 0.000858 -0.055848 0.022138
5.78222 9.67011 3.47693 0.005268 0.009578 0.007833
4.40640 8.61436 3.03673 -0.011291 -0.006971 -0.003082
6.05899 8.21283 2.47132 -0.004472 -0.001835 0.020320
5.38739 7.82499 7.58409 0.002199 -0.016560 -0.017176
7.02220 7.40498 6.99474 -0.005523 -0.003618 -0.002937
6.24832 6.41940 8.27869 0.008707 -0.020366 0.008594
7.74693 5.70717 3.53378 -0.025277 -0.020222 0.002408
7.24673 4.00580 3.23549 0.006552 0.017541 0.007188
7.41989 4.60284 4.91880 -0.007175 0.007175 -0.045605
2.79227 7.74800 5.90107 0.011593 0.025736 0.002459
2.19698 6.07536 6.15079 0.018025 0.028136 -0.022213
1.60131 7.04867 4.76944 -0.005518 -0.008000 -0.016908
4.78771 3.70624 3.66819 0.001789 -0.004354 0.009961
-----------------------------------------------------------------------------------
total drift: -0.010892 0.016151 0.003792
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0722951172 eV
energy without entropy= -116.0159256792 energy(sigma->0) = -116.05350530
d Force = 0.1310881E-03[-0.726E-04, 0.335E-03] d Energy = 0.1768840E-03-0.458E-04
d Force = 0.1384017E+01[ 0.139E+01, 0.138E+01] d Ewald = 0.1384016E+01 0.398E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1343037E-03 (-0.9269117E-02)
number of electron 57.0000177 magnetization
augmentation part 3.0690938 magnetization
free energy = -0.116072427174E+03 energy without entropy= -0.116016058286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1383793E-03 (-0.1619777E-03)
number of electron 57.0000177 magnetization
augmentation part 3.0687346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
1.1727
free energy = -0.116072565553E+03 energy without entropy= -0.116016196631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 232( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.5513768E-05 (-0.3865126E-05)
number of electron 57.0000177 magnetization
augmentation part 3.0687346 magnetization
free energy = -0.116072560040E+03 energy without entropy= -0.116016191124E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5992 2 -79.7894 3 -79.7803 4 -80.2476 5 -79.7124
6 -58.8621 7 -58.9028 8 -58.9708 9 -58.9231 10 -41.0999
11 -41.1266 12 -41.1412 13 -41.1439 14 -41.1253 15 -41.1533
16 -41.3150 17 -41.2020 18 -41.1979 19 -41.2523 20 -41.0962
21 -41.1801 22 -39.1507
E-fermi : -2.9133 XC(G=0): -2.5390 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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35 1.3723 -0.00000
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40 2.1426 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4487 2.00000
3 -24.2565 2.00000
4 -24.2076 2.00000
5 -16.6888 2.00000
6 -16.1164 2.00000
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10 -11.3955 2.00000
11 -11.2225 2.00000
12 -11.1907 2.00000
13 -10.3540 2.00000
14 -10.2341 2.00000
15 -10.1158 2.00000
16 -10.0667 2.00000
17 -10.0185 2.00000
18 -9.7900 2.00000
19 -9.6880 2.00000
20 -9.6177 2.00000
21 -7.6153 2.00000
22 -7.1446 2.00000
23 -6.8340 2.00000
24 -6.6087 2.00000
25 -6.4707 2.00000
26 -6.2239 2.00000
27 -6.0372 2.00000
28 -5.7297 2.00000
29 -2.9166 1.02798
30 -0.0858 -0.00000
31 0.3560 -0.00000
32 0.8565 -0.00000
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35 1.2025 -0.00000
36 1.4604 -0.00000
37 1.5915 -0.00000
38 1.6977 -0.00000
39 2.0000 -0.00000
40 2.2782 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4487 2.00000
3 -24.2566 2.00000
4 -24.2077 2.00000
5 -16.6887 2.00000
6 -16.1159 2.00000
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12 -11.1908 2.00000
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22 -7.1440 2.00000
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24 -6.6087 2.00000
25 -6.4738 2.00000
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27 -6.0375 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
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3 -24.2566 2.00000
4 -24.2076 2.00000
5 -16.6881 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4486 2.00000
3 -24.2566 2.00000
4 -24.2076 2.00000
5 -16.6886 2.00000
6 -16.1160 2.00000
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9 -12.5885 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4487 2.00000
3 -24.2565 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4484 2.00000
3 -24.2562 2.00000
4 -24.2073 2.00000
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24 -6.6080 2.00000
25 -6.4716 2.00000
26 -6.2218 2.00000
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36 1.2132 -0.00000
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38 2.0813 -0.00000
39 2.2626 -0.00000
40 2.2924 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.863 -6.835 -0.005 0.088 -0.080 -0.004 -0.037 0.029
-6.835 3.817 0.042 -0.039 0.047 -0.007 0.018 -0.016
-0.005 0.042 5.799 0.055 0.239 -1.900 -0.030 -0.106
0.088 -0.039 0.055 5.897 0.328 -0.031 -1.937 -0.140
-0.080 0.047 0.239 0.328 5.916 -0.106 -0.140 -1.923
-0.004 -0.007 -1.900 -0.031 -0.106 0.647 0.013 0.042
-0.037 0.018 -0.030 -1.937 -0.140 0.013 0.661 0.055
0.029 -0.016 -0.106 -0.140 -1.923 0.042 0.055 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 827.71466 345.32071 619.50247 -175.89513 68.88242 -48.15579
Hartree 1511.05985 1162.68894 1346.58642 -127.19571 40.58067 -47.20852
E(xc) -233.49316 -233.63294 -233.56901 -0.00201 0.15044 0.04533
Local -2956.00296 -2138.37224 -2585.87707 298.74381 -104.00100 97.28374
n-local -115.62061 -119.80566 -117.53509 -1.26057 0.65827 0.05796
augment 21.73288 22.81790 22.07239 0.32773 -0.40657 -0.11518
Kinetic 928.68735 944.75569 932.79911 5.18828 -5.82057 -1.88863
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6744601 -3.9800708 -3.7732500 -0.0936044 0.0436558 0.0189171
in kB -5.8871367 -6.3767791 -6.0454157 -0.1499709 0.0699443 0.0303085
external PRESSURE = -6.1031105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.186E+02 0.267E+01 -.128E+02 -.165E+02 -.163E+01 0.233E+00 -.206E+01 -.102E+01 -.111E-02 -.322E-03 0.368E-02
-.125E+03 -.197E+03 -.430E+02 0.144E+03 0.208E+03 0.687E+02 -.191E+02 -.111E+02 -.257E+02 -.302E-01 -.203E-02 0.148E-01
0.275E+00 0.166E+03 -.190E+03 -.751E+01 -.198E+03 0.198E+03 0.724E+01 0.317E+02 -.730E+01 -.841E-03 0.573E-02 -.467E-02
0.359E+02 0.169E+03 0.177E+03 -.585E+02 -.181E+03 -.198E+03 0.227E+02 0.113E+02 0.213E+02 0.147E-01 -.157E-03 -.107E-01
0.190E+03 0.925E+02 0.139E+03 -.197E+03 -.110E+03 -.169E+03 0.669E+01 0.177E+02 0.300E+02 0.203E-01 -.258E-01 0.238E-01
0.162E+00 -.156E+03 0.160E+03 -.127E+01 0.160E+03 -.165E+03 0.111E+01 -.394E+01 0.567E+01 -.180E-03 -.123E-02 -.206E-02
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-.185E+02 -.756E+02 0.848E+01 0.201E+02 0.810E+02 -.761E+01 -.157E+01 -.543E+01 -.864E+00 0.732E-03 0.526E-03 -.562E-03
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0.281E+02 -.596E+02 -.431E+02 -.315E+02 0.639E+02 0.443E+02 0.343E+01 -.427E+01 -.119E+01 0.752E-04 0.989E-03 -.219E-02
-.697E+02 -.347E+02 -.118E+02 0.746E+02 0.369E+02 0.100E+02 -.487E+01 -.217E+01 0.184E+01 -.747E-03 0.383E-03 -.899E-03
-.201E+02 0.252E+02 -.705E+02 0.210E+02 -.281E+02 0.753E+02 -.929E+00 0.295E+01 -.478E+01 -.312E-03 0.138E-02 0.338E-04
-.638E+02 -.285E+02 0.321E+02 0.670E+02 0.327E+02 -.340E+02 -.323E+01 -.421E+01 0.184E+01 0.164E-02 -.120E-02 0.802E-03
-.295E+02 0.619E+02 0.448E+02 0.301E+02 -.665E+02 -.482E+02 -.653E+00 0.455E+01 0.343E+01 0.446E-04 -.154E-02 0.183E-02
-.467E+02 0.381E+02 -.495E+02 0.482E+02 -.395E+02 0.547E+02 -.156E+01 0.144E+01 -.524E+01 -.831E-03 -.130E-04 0.944E-03
0.184E+02 -.630E+02 -.414E+02 -.169E+02 0.678E+02 0.440E+02 -.149E+01 -.471E+01 -.259E+01 0.189E-02 -.170E-02 0.270E-02
0.425E+02 0.396E+02 -.543E+02 -.439E+02 -.434E+02 0.581E+02 0.143E+01 0.382E+01 -.389E+01 -.135E-02 -.147E-02 0.556E-03
0.680E+02 -.186E+02 0.272E+02 -.725E+02 0.197E+02 -.304E+02 0.455E+01 -.115E+01 0.320E+01 0.828E-04 0.158E-02 0.368E-03
0.224E+02 0.481E+02 0.153E+02 -.224E+02 -.481E+02 -.153E+02 0.625E-01 -.133E-01 0.266E-01 -.116E-03 0.106E-03 -.172E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.325E+02 -.115E+02 0.959E-13 0.497E-13 -.409E-13 0.118E+02 0.325E+02 0.115E+02 0.416E-02 -.269E-01 0.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10001 6.40982 4.84730 -0.034056 0.009234 0.019353
5.71793 7.89702 4.51396 -0.006619 -0.020094 -0.001324
5.49653 6.09294 6.40159 0.006711 0.020908 -0.012439
5.73056 5.24222 3.84440 0.014466 0.011447 -0.000902
3.49996 6.29942 4.53806 0.002761 0.019050 0.024899
5.47418 8.62970 3.30816 -0.001091 0.002223 -0.001502
6.06925 6.98859 7.35791 -0.008681 -0.002052 -0.001828
7.12016 4.87616 3.89318 0.016906 -0.011664 0.001693
2.47891 6.82260 5.39009 0.012637 -0.030364 -0.006173
5.78089 9.67049 3.47771 0.007790 0.016968 0.005799
4.40661 8.61287 3.03755 -0.013294 -0.003867 -0.006709
6.05909 8.21436 2.47081 0.002861 -0.004509 0.012412
5.38737 7.82380 7.58627 -0.000428 -0.012797 -0.014451
7.02225 7.40488 6.99565 -0.007442 -0.003685 -0.000639
6.24898 6.41701 8.27892 0.008079 -0.010846 0.002689
7.74521 5.70885 3.53307 -0.017148 -0.016976 0.001800
7.24656 4.00752 3.23291 0.009486 0.013697 0.007729
7.42116 4.60257 4.91698 -0.003135 0.002120 -0.030370
2.79021 7.75069 5.89772 0.007804 0.019901 0.002913
2.19970 6.07689 6.15165 0.009564 0.012360 -0.001994
1.59993 7.04529 4.76899 -0.009134 -0.007672 -0.011348
4.78825 3.70395 3.67299 0.001964 -0.003384 0.010390
-----------------------------------------------------------------------------------
total drift: -0.009524 0.015159 -0.000124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0725600397 eV
energy without entropy= -116.0161911245 energy(sigma->0) = -116.05377040
d Force = 0.2386039E-03[ 0.179E-03, 0.299E-03] d Energy = 0.2649225E-03-0.263E-04
d Force = 0.9297813E+00[ 0.933E+00, 0.927E+00] d Ewald = 0.9297814E+00-0.120E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000265 1 .order -0.000239 -0.000299 -0.000179
(g-gl).g = 0.117E-02 g.g = 0.993E-03 gl.gl = 0.106E-02
g(Force) = 0.993E-03 g(Stress)= 0.000E+00 ortho =-0.139E-03
gamma = 1.10310
trial = 0.35568
opt step = 0.88474 (harmonic = 0.88474) maximal distance =0.01193236
next E = -116.072667 (d E = -0.00037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1818828E-03 (-0.2017491E-01)
number of electron 57.0000179 magnetization
augmentation part 3.0685537 magnetization
free energy = -0.116072383671E+03 energy without entropy= -0.116016015663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2879502E-03 (-0.3377051E-03)
number of electron 57.0000179 magnetization
augmentation part 3.0680369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.1958
free energy = -0.116072671621E+03 energy without entropy= -0.116016303567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1149372E-04 (-0.8239191E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0681359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7255
0.9676 2.4835
free energy = -0.116072660127E+03 energy without entropy= -0.116016292053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 233( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7010754E-06 (-0.4089879E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0681359 magnetization
free energy = -0.116072660828E+03 energy without entropy= -0.116016292776E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6005 2 -79.7845 3 -79.7805 4 -80.2440 5 -79.7077
6 -58.8576 7 -58.9055 8 -58.9711 9 -58.9176 10 -41.1019
11 -41.1265 12 -41.1461 13 -41.1506 14 -41.1284 15 -41.1486
16 -41.3187 17 -41.2066 18 -41.2125 19 -41.2472 20 -41.1085
21 -41.1758 22 -39.1507
E-fermi : -2.9150 XC(G=0): -2.5426 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2132 2.00000
2 -24.4391 2.00000
3 -24.2489 2.00000
4 -24.2011 2.00000
5 -16.6874 2.00000
6 -16.1165 2.00000
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12 -11.1849 2.00000
13 -10.3527 2.00000
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24 -6.6071 2.00000
25 -6.4741 2.00000
26 -6.2222 2.00000
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28 -5.7281 2.00000
29 -2.9109 0.96495
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34 1.0588 -0.00000
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37 1.8563 -0.00000
38 1.8787 -0.00000
39 2.0564 -0.00000
40 2.1291 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4395 2.00000
3 -24.2494 2.00000
4 -24.2015 2.00000
5 -16.6870 2.00000
6 -16.1163 2.00000
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24 -6.6078 2.00000
25 -6.4762 2.00000
26 -6.2228 2.00000
27 -6.0345 2.00000
28 -5.7311 2.00000
29 -2.9126 0.97986
30 0.0000 -0.00000
31 0.2311 -0.00000
32 0.7790 -0.00000
33 1.0800 -0.00000
34 1.3408 -0.00000
35 1.3704 -0.00000
36 1.4236 -0.00000
37 1.6077 -0.00000
38 1.6369 -0.00000
39 1.8164 -0.00000
40 2.1390 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4395 2.00000
3 -24.2493 2.00000
4 -24.2016 2.00000
5 -16.6876 2.00000
6 -16.1168 2.00000
7 -16.0090 2.00000
8 -15.8916 2.00000
9 -12.5846 2.00000
10 -11.3895 2.00000
11 -11.2188 2.00000
12 -11.1852 2.00000
13 -10.3520 2.00000
14 -10.2327 2.00000
15 -10.1136 2.00000
16 -10.0670 2.00000
17 -10.0167 2.00000
18 -9.7912 2.00000
19 -9.6844 2.00000
20 -9.6166 2.00000
21 -7.6168 2.00000
22 -7.1431 2.00000
23 -6.8337 2.00000
24 -6.6081 2.00000
25 -6.4721 2.00000
26 -6.2206 2.00000
27 -6.0351 2.00000
28 -5.7289 2.00000
29 -2.9184 1.02828
30 -0.0855 -0.00000
31 0.3517 -0.00000
32 0.8520 -0.00000
33 0.9303 -0.00000
34 1.1863 -0.00000
35 1.2029 -0.00000
36 1.4578 -0.00000
37 1.5897 -0.00000
38 1.6961 -0.00000
39 1.9962 -0.00000
40 2.2764 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4395 2.00000
3 -24.2494 2.00000
4 -24.2016 2.00000
5 -16.6875 2.00000
6 -16.1163 2.00000
7 -16.0096 2.00000
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9 -12.5839 2.00000
10 -11.3891 2.00000
11 -11.2206 2.00000
12 -11.1853 2.00000
13 -10.3530 2.00000
14 -10.2348 2.00000
15 -10.1084 2.00000
16 -10.0674 2.00000
17 -10.0169 2.00000
18 -9.7908 2.00000
19 -9.6843 2.00000
20 -9.6168 2.00000
21 -7.6166 2.00000
22 -7.1426 2.00000
23 -6.8334 2.00000
24 -6.6081 2.00000
25 -6.4753 2.00000
26 -6.2223 2.00000
27 -6.0355 2.00000
28 -5.7287 2.00000
29 -2.9109 0.96537
30 -0.0124 -0.00000
31 0.1331 -0.00000
32 0.8588 -0.00000
33 1.1769 -0.00000
34 1.2105 -0.00000
35 1.3424 -0.00000
36 1.4391 -0.00000
37 1.4906 -0.00000
38 1.7148 -0.00000
39 1.7995 -0.00000
40 2.1951 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4394 2.00000
3 -24.2494 2.00000
4 -24.2015 2.00000
5 -16.6869 2.00000
6 -16.1165 2.00000
7 -16.0090 2.00000
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9 -12.5837 2.00000
10 -11.3886 2.00000
11 -11.2188 2.00000
12 -11.1844 2.00000
13 -10.3537 2.00000
14 -10.2327 2.00000
15 -10.1140 2.00000
16 -10.0657 2.00000
17 -10.0155 2.00000
18 -9.7908 2.00000
19 -9.6877 2.00000
20 -9.6165 2.00000
21 -7.6183 2.00000
22 -7.1402 2.00000
23 -6.8327 2.00000
24 -6.6077 2.00000
25 -6.4737 2.00000
26 -6.2201 2.00000
27 -6.0348 2.00000
28 -5.7309 2.00000
29 -2.9193 1.03641
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35 1.3135 -0.00000
36 1.4519 -0.00000
37 1.5795 -0.00000
38 1.8469 -0.00000
39 1.9649 -0.00000
40 2.1307 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4393 2.00000
3 -24.2494 2.00000
4 -24.2016 2.00000
5 -16.6873 2.00000
6 -16.1164 2.00000
7 -16.0096 2.00000
8 -15.8917 2.00000
9 -12.5840 2.00000
10 -11.3894 2.00000
11 -11.2204 2.00000
12 -11.1852 2.00000
13 -10.3518 2.00000
14 -10.2339 2.00000
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17 -10.0167 2.00000
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19 -9.6841 2.00000
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24 -6.6082 2.00000
25 -6.4726 2.00000
26 -6.2193 2.00000
27 -6.0353 2.00000
28 -5.7285 2.00000
29 -2.9178 1.02318
30 0.1281 -0.00000
31 0.2459 -0.00000
32 0.6085 -0.00000
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34 1.0678 -0.00000
35 1.4173 -0.00000
36 1.5182 -0.00000
37 1.7381 -0.00000
38 1.7805 -0.00000
39 1.9325 -0.00000
40 2.1289 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2136 2.00000
2 -24.4394 2.00000
3 -24.2493 2.00000
4 -24.2016 2.00000
5 -16.6867 2.00000
6 -16.1159 2.00000
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12 -11.1847 2.00000
13 -10.3548 2.00000
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23 -6.8322 2.00000
24 -6.6082 2.00000
25 -6.4765 2.00000
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34 1.0960 -0.00000
35 1.4038 -0.00000
36 1.6314 -0.00000
37 1.7569 -0.00000
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40 2.1638 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2133 2.00000
2 -24.4391 2.00000
3 -24.2489 2.00000
4 -24.2012 2.00000
5 -16.6865 2.00000
6 -16.1159 2.00000
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19 -9.6869 2.00000
20 -9.6163 2.00000
21 -7.6180 2.00000
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23 -6.8323 2.00000
24 -6.6074 2.00000
25 -6.4731 2.00000
26 -6.2184 2.00000
27 -6.0342 2.00000
28 -5.7294 2.00000
29 -2.9183 1.02737
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36 1.2100 -0.00000
37 1.3480 -0.00000
38 2.0797 -0.00000
39 2.2593 -0.00000
40 2.2911 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.007 4.346 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.839 -6.821 -0.012 0.083 -0.065 -0.001 -0.035 0.023
-6.821 3.809 0.047 -0.037 0.038 -0.008 0.017 -0.013
-0.012 0.047 5.792 0.057 0.234 -1.898 -0.031 -0.104
0.083 -0.037 0.057 5.892 0.326 -0.031 -1.935 -0.139
-0.065 0.038 0.234 0.326 5.898 -0.104 -0.139 -1.916
-0.001 -0.008 -1.898 -0.031 -0.104 0.646 0.014 0.042
-0.035 0.017 -0.031 -1.935 -0.139 0.014 0.660 0.055
0.023 -0.013 -0.104 -0.139 -1.916 0.042 0.055 0.650
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 827.10599 344.61520 619.42282 -175.67381 68.19460 -48.45535
Hartree 1510.85034 1161.99979 1346.24977 -127.05866 40.13585 -47.33241
E(xc) -233.48661 -233.62573 -233.56197 -0.00100 0.14855 0.04508
Local -2955.24558 -2136.95654 -2585.39426 298.40666 -102.91369 97.67276
n-local -115.63369 -119.80678 -117.52735 -1.26758 0.66554 0.05416
augment 21.73040 22.81747 22.06779 0.32667 -0.40493 -0.11490
Kinetic 928.68060 944.73890 932.73918 5.15689 -5.79147 -1.90250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7510089 -3.9701637 -3.7564746 -0.1108233 0.0344455 -0.0331627
in kB -6.0097815 -6.3609063 -6.0185384 -0.1775586 0.0551878 -0.0531325
external PRESSURE = -6.1297421 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.184E+02 0.244E+01 -.131E+02 -.163E+02 -.141E+01 0.172E+00 -.203E+01 -.998E+00 0.286E-02 -.254E-03 -.292E-02
-.126E+03 -.197E+03 -.430E+02 0.145E+03 0.208E+03 0.687E+02 -.192E+02 -.111E+02 -.256E+02 0.156E-01 0.377E-02 -.118E-01
0.431E+00 0.166E+03 -.190E+03 -.765E+01 -.197E+03 0.197E+03 0.722E+01 0.317E+02 -.730E+01 0.300E-02 -.517E-02 0.528E-02
0.359E+02 0.170E+03 0.176E+03 -.585E+02 -.181E+03 -.198E+03 0.226E+02 0.113E+02 0.212E+02 -.129E-02 -.169E-02 -.215E-02
0.190E+03 0.920E+02 0.139E+03 -.197E+03 -.110E+03 -.169E+03 0.669E+01 0.176E+02 0.301E+02 -.162E-01 0.109E-01 -.113E-01
0.232E+00 -.156E+03 0.159E+03 -.136E+01 0.160E+03 -.165E+03 0.111E+01 -.395E+01 0.567E+01 0.210E-02 -.267E-03 -.416E-03
-.830E+02 -.830E+02 -.185E+03 0.859E+02 0.872E+02 0.190E+03 -.293E+01 -.428E+01 -.481E+01 0.276E-02 -.901E-03 0.770E-02
-.189E+03 0.105E+03 0.463E+02 0.196E+03 -.107E+03 -.462E+02 -.701E+01 0.242E+01 -.106E+00 0.318E-02 0.191E-02 -.519E-02
0.190E+03 -.494E+02 -.849E+02 -.195E+03 0.514E+02 0.889E+02 0.523E+01 -.205E+01 -.399E+01 -.442E-02 0.184E-04 -.991E-03
-.184E+02 -.756E+02 0.839E+01 0.199E+02 0.811E+02 -.751E+01 -.156E+01 -.544E+01 -.875E+00 -.108E-04 -.791E-03 -.364E-03
0.607E+02 -.282E+02 0.414E+02 -.661E+02 0.281E+02 -.429E+02 0.546E+01 0.598E-01 0.141E+01 0.944E-03 0.137E-03 -.155E-03
-.356E+02 -.237E+01 0.695E+02 0.386E+02 0.295E+00 -.737E+02 -.295E+01 0.206E+01 0.428E+01 -.773E-04 0.249E-04 0.280E-03
0.281E+02 -.596E+02 -.432E+02 -.316E+02 0.638E+02 0.443E+02 0.343E+01 -.427E+01 -.120E+01 0.233E-04 0.259E-03 0.132E-02
-.697E+02 -.347E+02 -.118E+02 0.745E+02 0.369E+02 0.998E+01 -.487E+01 -.217E+01 0.184E+01 0.935E-03 -.101E-03 0.858E-03
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0.423E+02 0.396E+02 -.545E+02 -.437E+02 -.434E+02 0.584E+02 0.142E+01 0.383E+01 -.391E+01 -.525E-03 0.459E-03 -.576E-03
0.680E+02 -.183E+02 0.272E+02 -.726E+02 0.194E+02 -.304E+02 0.455E+01 -.112E+01 0.320E+01 0.474E-03 -.361E-03 0.289E-03
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-----------------------------------------------------------------------------------------------
-.117E+02 -.326E+02 -.116E+02 -.174E-12 0.782E-13 0.355E-13 0.116E+02 0.326E+02 0.116E+02 0.955E-02 0.797E-02 -.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10032 6.41014 4.84731 -0.061693 0.022123 0.021102
5.72045 7.89685 4.51304 -0.015659 -0.035723 0.005942
5.49644 6.09280 6.40197 0.007073 0.039138 -0.017074
5.72968 5.24180 3.84518 0.044114 -0.007116 -0.004204
3.49907 6.30142 4.53641 0.052287 0.016451 0.041633
5.47470 8.63024 3.30770 -0.017822 -0.010332 0.022452
6.06959 6.98794 7.35961 -0.008040 -0.031140 -0.011105
7.12093 4.87662 3.89198 -0.032814 0.006455 -0.024455
2.47799 6.82299 5.38974 0.031577 0.007912 -0.045586
5.77891 9.67106 3.47887 0.012502 0.030099 0.002416
4.40691 8.61066 3.03878 -0.017951 0.000672 -0.013344
6.05924 8.21663 2.47005 0.014875 -0.009311 -0.001344
5.38734 7.82203 7.58952 -0.003579 -0.007693 -0.012743
7.02234 7.40474 6.99700 -0.011981 -0.004037 0.001481
6.24998 6.41347 8.27926 0.007043 0.003921 -0.007512
7.74265 5.71134 3.53200 -0.003883 -0.012034 0.001178
7.24630 4.01008 3.22907 0.014050 0.007362 0.009532
7.42305 4.60217 4.91428 0.002566 -0.005810 -0.008657
2.78715 7.75469 5.89272 0.002608 0.010766 0.003337
2.20374 6.07918 6.15293 -0.002761 -0.013366 0.030166
1.59787 7.04026 4.76831 -0.015148 -0.006658 -0.003644
4.78904 3.70054 3.68012 0.002637 -0.001680 0.010430
-----------------------------------------------------------------------------------
total drift: -0.011132 0.014309 0.004024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0726608282 eV
energy without entropy= -116.0162927758 energy(sigma->0) = -116.05387148
d Force = 0.6128465E-04[-0.143E-03, 0.266E-03] d Energy = 0.1007885E-03-0.395E-04
d Force = 0.1393818E+01[ 0.140E+01, 0.139E+01] d Ewald = 0.1393819E+01-0.442E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2664397E-04 (-0.2463614E-02)
number of electron 57.0000179 magnetization
augmentation part 3.0682482 magnetization
free energy = -0.116072633483E+03 energy without entropy= -0.116016265101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3559537E-04 (-0.4102785E-04)
number of electron 57.0000179 magnetization
augmentation part 3.0684053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
1.1421
free energy = -0.116072669079E+03 energy without entropy= -0.116016300698E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 234( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1646140E-05 (-0.1012562E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0684053 magnetization
free energy = -0.116072667432E+03 energy without entropy= -0.116016299056E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5999 2 -79.7860 3 -79.7792 4 -80.2453 5 -79.7080
6 -58.8593 7 -58.9039 8 -58.9715 9 -58.9199 10 -41.1001
11 -41.1260 12 -41.1438 13 -41.1491 14 -41.1281 15 -41.1493
16 -41.3171 17 -41.2054 18 -41.2090 19 -41.2482 20 -41.1041
21 -41.1760 22 -39.1505
E-fermi : -2.9142 XC(G=0): -2.5424 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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24 -6.6077 2.00000
25 -6.4714 2.00000
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27 -6.0352 2.00000
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29 -2.9175 1.02817
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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38 2.0801 -0.00000
39 2.2603 -0.00000
40 2.2917 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.007 4.346 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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-0.011 0.046 5.794 0.056 0.235 -1.898 -0.031 -0.105
0.084 -0.037 0.056 5.893 0.326 -0.031 -1.935 -0.139
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0.025 -0.014 -0.105 -0.139 -1.917 0.042 0.055 0.651
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 827.32006 344.86268 619.45064 -175.75097 68.43583 -48.35071
Hartree 1510.91829 1162.23727 1346.36304 -127.10624 40.29413 -47.28743
E(xc) -233.48956 -233.62878 -233.56495 -0.00147 0.14926 0.04516
Local -2955.50817 -2137.44950 -2585.55977 298.52348 -103.29771 97.53443
n-local -115.62688 -119.80525 -117.52834 -1.26495 0.66308 0.05498
augment 21.73081 22.81732 22.06908 0.32710 -0.40556 -0.11507
Kinetic 928.67823 944.74398 932.75586 5.16855 -5.80256 -1.89867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7296963 -3.9747422 -3.7669046 -0.1045011 0.0364650 -0.0173005
in kB -5.9756349 -6.3682418 -6.0352491 -0.1674293 0.0584234 -0.0277185
external PRESSURE = -6.1263753 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.185E+02 0.252E+01 -.130E+02 -.164E+02 -.149E+01 0.196E+00 -.204E+01 -.101E+01 0.981E-03 -.631E-03 -.209E-02
-.125E+03 -.197E+03 -.430E+02 0.144E+03 0.208E+03 0.687E+02 -.191E+02 -.111E+02 -.257E+02 0.168E-01 -.226E-03 -.852E-02
0.376E+00 0.166E+03 -.190E+03 -.760E+01 -.197E+03 0.198E+03 0.723E+01 0.317E+02 -.730E+01 0.139E-02 -.363E-02 0.444E-02
0.359E+02 0.169E+03 0.176E+03 -.585E+02 -.181E+03 -.198E+03 0.227E+02 0.113E+02 0.212E+02 -.742E-02 -.344E-03 0.316E-02
0.190E+03 0.921E+02 0.139E+03 -.197E+03 -.110E+03 -.169E+03 0.669E+01 0.177E+02 0.301E+02 -.114E-01 0.133E-01 -.145E-01
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0.281E+02 -.596E+02 -.431E+02 -.316E+02 0.638E+02 0.443E+02 0.343E+01 -.427E+01 -.120E+01 -.182E-04 -.609E-03 0.150E-02
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0.424E+02 0.396E+02 -.544E+02 -.438E+02 -.434E+02 0.583E+02 0.142E+01 0.382E+01 -.390E+01 0.549E-03 0.684E-03 -.159E-03
0.680E+02 -.184E+02 0.272E+02 -.726E+02 0.195E+02 -.304E+02 0.455E+01 -.113E+01 0.320E+01 -.116E-03 -.898E-03 -.219E-03
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-----------------------------------------------------------------------------------------------
-.117E+02 -.326E+02 -.116E+02 0.888E-13 -.355E-13 0.266E-13 0.117E+02 0.326E+02 0.116E+02 0.115E-03 0.916E-02 -.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10021 6.41003 4.84731 -0.052261 0.017982 0.020075
5.71957 7.89691 4.51336 -0.005228 -0.031211 0.001266
5.49647 6.09284 6.40184 0.007299 0.033048 -0.014051
5.72999 5.24195 3.84491 0.032632 -0.002374 -0.001702
3.49938 6.30072 4.53699 0.032573 0.022200 0.031929
5.47452 8.63005 3.30786 -0.012073 -0.006131 0.014294
6.06947 6.98817 7.35902 -0.008468 -0.020845 -0.007319
7.12066 4.87646 3.89240 -0.016486 -0.000503 -0.013976
2.47831 6.82286 5.38986 0.025002 -0.005467 -0.031701
5.77961 9.67086 3.47846 0.010715 0.025760 0.003868
4.40680 8.61143 3.03835 -0.016833 -0.001336 -0.010810
6.05919 8.21584 2.47031 0.010680 -0.007734 0.003287
5.38735 7.82265 7.58838 -0.002409 -0.009859 -0.013097
7.02231 7.40479 6.99653 -0.010864 -0.004156 0.001080
6.24963 6.41471 8.27914 0.007331 -0.001523 -0.003785
7.74355 5.71047 3.53238 -0.008400 -0.013508 0.001361
7.24639 4.00918 3.23042 0.012273 0.009439 0.008973
7.42239 4.60231 4.91522 0.000381 -0.003101 -0.016673
2.78822 7.75329 5.89447 0.004125 0.014065 0.003084
2.20233 6.07838 6.15248 0.001404 -0.004981 0.019575
1.59859 7.04202 4.76855 -0.013730 -0.007279 -0.006409
4.78876 3.70173 3.67763 0.002338 -0.002487 0.010728
-----------------------------------------------------------------------------------
total drift: -0.007210 0.018254 0.000174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0726674324 eV
energy without entropy= -116.0162990562 energy(sigma->0) = -116.05387797
d Force = 0.1610193E-04[-0.179E-04, 0.501E-04] d Energy = 0.6604184E-05 0.950E-05
d Force =-0.4893676E+00[-0.489E+00,-0.490E+00] d Ewald =-0.4893677E+00 0.769E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1853307E-03 (-0.6171000E-02)
number of electron 57.0000179 magnetization
augmentation part 3.0687377 magnetization
free energy = -0.116072854409E+03 energy without entropy= -0.116016486766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9133437E-04 (-0.1114745E-03)
number of electron 57.0000179 magnetization
augmentation part 3.0688118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
1.1426
free energy = -0.116072945744E+03 energy without entropy= -0.116016578058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 235( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7839236E-05 (-0.3807717E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0688118 magnetization
free energy = -0.116072937904E+03 energy without entropy= -0.116016570142E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
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6 -58.8607 7 -58.9046 8 -58.9673 9 -58.9234 10 -41.0971
11 -41.1254 12 -41.1426 13 -41.1485 14 -41.1254 15 -41.1513
16 -41.3202 17 -41.2090 18 -41.2079 19 -41.2423 20 -41.1023
21 -41.1751 22 -39.1486
E-fermi : -2.9140 XC(G=0): -2.5416 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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24 -6.6063 2.00000
25 -6.4694 2.00000
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28 -5.7306 2.00000
29 -2.9174 1.02836
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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39 2.2610 -0.00000
40 2.2940 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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-6.830 3.814 0.041 -0.040 0.046 -0.006 0.018 -0.016
-0.003 0.041 5.787 0.050 0.240 -1.896 -0.028 -0.106
0.088 -0.040 0.050 5.891 0.333 -0.029 -1.935 -0.142
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-0.037 0.018 -0.028 -1.935 -0.141 0.013 0.660 0.056
0.029 -0.016 -0.106 -0.142 -1.924 0.042 0.056 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.22489 344.18483 619.46711 -175.81159 67.91007 -48.41072
Hartree 1511.23230 1162.01991 1346.45886 -127.17965 40.01712 -47.39568
E(xc) -233.49342 -233.63250 -233.56864 -0.00216 0.14895 0.04427
Local -2956.64809 -2136.62013 -2585.68139 298.64880 -102.52674 97.70399
n-local -115.60374 -119.83354 -117.54513 -1.25426 0.64442 0.06953
augment 21.72823 22.82420 22.07305 0.32727 -0.40208 -0.11571
Kinetic 928.63161 944.80826 932.78363 5.17673 -5.76045 -1.91403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6806865 -4.0014422 -3.7649799 -0.0948602 0.0312863 -0.0183502
in kB -5.8971125 -6.4110200 -6.0321654 -0.1519829 0.0501262 -0.0294003
external PRESSURE = -6.1134326 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.186E+02 0.248E+01 -.130E+02 -.165E+02 -.146E+01 0.237E+00 -.209E+01 -.103E+01 -.756E-02 -.627E-03 0.304E-02
-.126E+03 -.197E+03 -.429E+02 0.145E+03 0.208E+03 0.685E+02 -.192E+02 -.111E+02 -.256E+02 -.292E-01 0.180E-01 0.111E-01
0.391E+00 0.166E+03 -.190E+03 -.758E+01 -.197E+03 0.197E+03 0.720E+01 0.317E+02 -.725E+01 -.105E-01 -.106E-01 0.510E-02
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0.190E+03 0.920E+02 0.139E+03 -.197E+03 -.110E+03 -.169E+03 0.667E+01 0.176E+02 0.301E+02 -.124E-01 -.314E-01 0.195E-02
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-.637E+02 -.287E+02 0.322E+02 0.669E+02 0.329E+02 -.340E+02 -.322E+01 -.423E+01 0.185E+01 0.191E-02 -.200E-03 0.625E-03
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-.467E+02 0.381E+02 -.495E+02 0.483E+02 -.396E+02 0.547E+02 -.157E+01 0.145E+01 -.525E+01 -.642E-03 -.945E-04 0.151E-02
0.185E+02 -.632E+02 -.410E+02 -.170E+02 0.679E+02 0.436E+02 -.147E+01 -.472E+01 -.256E+01 0.120E-02 -.282E-02 0.131E-02
0.423E+02 0.395E+02 -.545E+02 -.437E+02 -.433E+02 0.584E+02 0.141E+01 0.382E+01 -.391E+01 -.271E-03 -.324E-03 -.975E-03
0.680E+02 -.182E+02 0.272E+02 -.726E+02 0.193E+02 -.304E+02 0.455E+01 -.111E+01 0.319E+01 0.175E-02 0.721E-03 0.719E-03
0.223E+02 0.481E+02 0.150E+02 -.224E+02 -.481E+02 -.150E+02 0.620E-01 -.133E-01 0.263E-01 -.129E-02 0.303E-03 -.822E-03
-----------------------------------------------------------------------------------------------
-.116E+02 -.325E+02 -.117E+02 -.355E-14 0.213E-13 -.888E-13 0.117E+02 0.325E+02 0.116E+02 -.761E-01 -.210E-01 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09930 6.41056 4.84772 -0.001412 -0.003375 0.004106
5.72075 7.89618 4.51292 -0.011342 -0.016434 -0.002700
5.49658 6.09345 6.40175 -0.000104 0.020480 -0.013461
5.73021 5.24168 3.84527 0.004297 0.010842 0.009744
3.49960 6.30220 4.53680 0.020461 0.007255 0.018270
5.47453 8.63020 3.30792 -0.009028 0.000435 0.017963
6.06947 6.98741 7.35974 -0.001360 -0.017781 -0.005216
7.12072 4.87668 3.89150 -0.023901 0.011480 -0.013566
2.47835 6.82294 5.38903 0.007335 0.021096 -0.015795
5.77882 9.67168 3.47914 0.005810 0.010421 0.001823
4.40662 8.61028 3.03876 -0.011359 0.001514 -0.010289
6.05949 8.21684 2.46999 0.008961 -0.005126 0.005915
5.38729 7.82155 7.58977 -0.002925 -0.007857 -0.008899
7.02213 7.40463 6.99724 -0.010915 -0.004120 0.002953
6.25029 6.41287 8.27924 0.005351 0.002232 -0.007141
7.74207 5.71146 3.53186 0.002905 -0.006257 -0.001687
7.24652 4.01068 3.22864 0.014407 -0.002443 0.001356
7.42336 4.60205 4.91350 0.004657 -0.006988 -0.005130
2.78674 7.75561 5.89198 -0.002774 -0.002257 -0.004863
2.20442 6.07944 6.15354 0.002261 -0.002646 0.016459
1.59726 7.03930 4.76807 -0.004619 -0.009700 -0.000735
4.78921 3.69994 3.68148 0.003294 -0.000768 0.010893
-----------------------------------------------------------------------------------
total drift: -0.013806 0.015882 -0.000157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0729379044 eV
energy without entropy= -116.0165701419 energy(sigma->0) = -116.05414865
d Force = 0.2664959E-03[ 0.173E-03, 0.360E-03] d Energy = 0.2704720E-03-0.398E-05
d Force =-0.2434359E+00[-0.241E+00,-0.246E+00] d Ewald =-0.2434356E+00-0.242E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000270 1 .order -0.000266 -0.000360 -0.000173
(g-gl).g = 0.631E-03 g.g = 0.786E-03 gl.gl = 0.993E-03
g(Force) = 0.786E-03 g(Stress)= 0.000E+00 ortho = 0.965E-04
gamma = 0.63551
trial = 0.42445
opt step = 0.81933 (harmonic = 0.81933) maximal distance =0.00744653
next E = -116.073015 (d E = -0.00035)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1805179E-04 (-0.5230358E-02)
number of electron 57.0000179 magnetization
augmentation part 3.0691446 magnetization
free energy = -0.116072963795E+03 energy without entropy= -0.116016596674E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7054620E-04 (-0.8945917E-04)
number of electron 57.0000179 magnetization
augmentation part 3.0692048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
1.2148
free energy = -0.116073034342E+03 energy without entropy= -0.116016667189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 236( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6410859E-05 (-0.2918594E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0692048 magnetization
free energy = -0.116073027931E+03 energy without entropy= -0.116016660692E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6004 2 -79.7848 3 -79.7798 4 -80.2331 5 -79.7252
6 -58.8618 7 -58.9049 8 -58.9624 9 -58.9278 10 -41.0937
11 -41.1255 12 -41.1417 13 -41.1494 14 -41.1242 15 -41.1501
16 -41.3194 17 -41.2101 18 -41.2083 19 -41.2378 20 -41.1036
21 -41.1739 22 -39.1457
E-fermi : -2.9131 XC(G=0): -2.5409 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -24.2035 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4387 2.00000
3 -24.2716 2.00000
4 -24.2040 2.00000
5 -16.6900 2.00000
6 -16.1157 2.00000
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9 -12.5867 2.00000
10 -11.3929 2.00000
11 -11.2207 2.00000
12 -11.1906 2.00000
13 -10.3527 2.00000
14 -10.2341 2.00000
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16 -10.0701 2.00000
17 -10.0210 2.00000
18 -9.7918 2.00000
19 -9.6917 2.00000
20 -9.6177 2.00000
21 -7.6070 2.00000
22 -7.1446 2.00000
23 -6.8295 2.00000
24 -6.6055 2.00000
25 -6.4671 2.00000
26 -6.2220 2.00000
27 -6.0378 2.00000
28 -5.7331 2.00000
29 -2.9165 1.02852
30 -0.0857 -0.00000
31 0.3559 -0.00000
32 0.8546 -0.00000
33 0.9312 -0.00000
34 1.1862 -0.00000
35 1.2029 -0.00000
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37 1.5905 -0.00000
38 1.6968 -0.00000
39 1.9997 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2173 2.00000
2 -24.4387 2.00000
3 -24.2716 2.00000
4 -24.2041 2.00000
5 -16.6899 2.00000
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14 -10.2362 2.00000
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23 -6.8293 2.00000
24 -6.6054 2.00000
25 -6.4702 2.00000
26 -6.2238 2.00000
27 -6.0382 2.00000
28 -5.7328 2.00000
29 -2.9090 0.96513
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37 1.4930 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2173 2.00000
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3 -24.2716 2.00000
4 -24.2040 2.00000
5 -16.6893 2.00000
6 -16.1154 2.00000
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9 -12.5858 2.00000
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24 -6.6051 2.00000
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28 -5.7350 2.00000
29 -2.9174 1.03665
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35 1.3137 -0.00000
36 1.4537 -0.00000
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38 1.8465 -0.00000
39 1.9670 -0.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2173 2.00000
2 -24.4386 2.00000
3 -24.2716 2.00000
4 -24.2040 2.00000
5 -16.6898 2.00000
6 -16.1153 2.00000
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8 -15.8919 2.00000
9 -12.5861 2.00000
10 -11.3927 2.00000
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12 -11.1906 2.00000
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14 -10.2353 2.00000
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19 -9.6914 2.00000
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23 -6.8297 2.00000
24 -6.6055 2.00000
25 -6.4676 2.00000
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28 -5.7326 2.00000
29 -2.9159 1.02344
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4387 2.00000
3 -24.2715 2.00000
4 -24.2041 2.00000
5 -16.6892 2.00000
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25 -6.4714 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2170 2.00000
2 -24.4383 2.00000
3 -24.2712 2.00000
4 -24.2037 2.00000
5 -16.6890 2.00000
6 -16.1148 2.00000
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20 -9.6173 2.00000
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24 -6.6047 2.00000
25 -6.4680 2.00000
26 -6.2199 2.00000
27 -6.0368 2.00000
28 -5.7335 2.00000
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38 2.0819 -0.00000
39 2.2621 -0.00000
40 2.2962 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.859 -6.833 0.005 0.092 -0.088 -0.008 -0.039 0.032
-6.833 3.816 0.037 -0.042 0.052 -0.005 0.019 -0.018
0.005 0.037 5.781 0.043 0.244 -1.893 -0.026 -0.108
0.092 -0.042 0.043 5.890 0.339 -0.026 -1.934 -0.144
-0.088 0.052 0.244 0.339 5.932 -0.108 -0.144 -1.929
-0.008 -0.005 -1.893 -0.026 -0.108 0.644 0.012 0.043
-0.039 0.019 -0.026 -1.934 -0.144 0.012 0.660 0.057
0.032 -0.018 -0.108 -0.144 -1.929 0.043 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.06539 343.55161 619.48253 -175.86877 67.42032 -48.46698
Hartree 1511.52810 1161.82264 1346.54737 -127.24456 39.76114 -47.49149
E(xc) -233.49702 -233.63575 -233.57183 -0.00286 0.14870 0.04343
Local -2957.70836 -2135.84977 -2585.79159 298.76153 -101.81166 97.85557
n-local -115.58072 -119.85438 -117.55853 -1.24677 0.62761 0.08271
augment 21.72620 22.83076 22.07698 0.32749 -0.39897 -0.11639
Kinetic 928.58786 944.87088 932.80975 5.18483 -5.72235 -1.92919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6310292 -4.0164796 -3.7577806 -0.0891012 0.0247935 -0.0223366
in kB -5.8175527 -6.4351126 -6.0206309 -0.1427558 0.0397236 -0.0357871
external PRESSURE = -6.0910987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.129E+02 0.187E+02 0.246E+01 -.131E+02 -.166E+02 -.142E+01 0.276E+00 -.213E+01 -.105E+01 -.820E-02 -.386E-03 0.289E-02
-.126E+03 -.197E+03 -.427E+02 0.145E+03 0.208E+03 0.683E+02 -.193E+02 -.110E+02 -.256E+02 -.251E-01 0.143E-01 0.859E-02
0.398E+00 0.166E+03 -.190E+03 -.756E+01 -.197E+03 0.197E+03 0.716E+01 0.317E+02 -.721E+01 -.108E-01 -.837E-02 0.526E-02
0.363E+02 0.170E+03 0.176E+03 -.590E+02 -.181E+03 -.197E+03 0.227E+02 0.113E+02 0.212E+02 -.143E-01 0.809E-02 -.727E-03
0.190E+03 0.918E+02 0.139E+03 -.197E+03 -.109E+03 -.169E+03 0.666E+01 0.176E+02 0.301E+02 -.126E-01 -.241E-01 0.696E-03
0.308E+00 -.157E+03 0.159E+03 -.143E+01 0.160E+03 -.165E+03 0.112E+01 -.395E+01 0.566E+01 -.302E-02 0.547E-03 -.165E-02
-.830E+02 -.829E+02 -.185E+03 0.860E+02 0.871E+02 0.190E+03 -.293E+01 -.428E+01 -.482E+01 -.375E-02 0.307E-02 -.401E-02
-.189E+03 0.105E+03 0.464E+02 0.196E+03 -.108E+03 -.463E+02 -.700E+01 0.242E+01 -.953E-01 -.146E-02 -.319E-02 0.595E-02
0.190E+03 -.494E+02 -.850E+02 -.195E+03 0.515E+02 0.890E+02 0.524E+01 -.204E+01 -.399E+01 0.203E-02 -.266E-02 0.290E-02
-.183E+02 -.756E+02 0.834E+01 0.198E+02 0.810E+02 -.747E+01 -.155E+01 -.543E+01 -.874E+00 -.156E-03 -.801E-03 -.605E-03
0.606E+02 -.281E+02 0.414E+02 -.661E+02 0.281E+02 -.429E+02 0.545E+01 0.679E-01 0.141E+01 -.588E-03 0.170E-03 -.324E-03
-.356E+02 -.244E+01 0.694E+02 0.386E+02 0.386E+00 -.737E+02 -.295E+01 0.205E+01 0.428E+01 -.960E-03 -.329E-03 -.820E-04
0.282E+02 -.595E+02 -.432E+02 -.316E+02 0.638E+02 0.444E+02 0.343E+01 -.427E+01 -.120E+01 -.567E-03 0.690E-03 -.168E-02
-.697E+02 -.347E+02 -.118E+02 0.745E+02 0.369E+02 0.100E+02 -.486E+01 -.218E+01 0.184E+01 -.731E-03 0.507E-03 -.478E-03
-.202E+02 0.254E+02 -.704E+02 0.211E+02 -.283E+02 0.751E+02 -.936E+00 0.297E+01 -.476E+01 -.801E-03 0.889E-03 -.765E-04
-.637E+02 -.288E+02 0.322E+02 0.669E+02 0.330E+02 -.340E+02 -.321E+01 -.424E+01 0.185E+01 0.178E-02 -.325E-04 0.418E-03
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-.468E+02 0.382E+02 -.495E+02 0.484E+02 -.396E+02 0.547E+02 -.158E+01 0.146E+01 -.526E+01 -.530E-03 -.582E-05 0.163E-02
0.185E+02 -.633E+02 -.409E+02 -.171E+02 0.680E+02 0.434E+02 -.146E+01 -.472E+01 -.254E+01 0.108E-02 -.266E-02 0.113E-02
0.422E+02 0.395E+02 -.546E+02 -.436E+02 -.433E+02 0.585E+02 0.140E+01 0.381E+01 -.392E+01 -.191E-03 -.191E-03 -.102E-02
0.681E+02 -.180E+02 0.272E+02 -.726E+02 0.191E+02 -.303E+02 0.455E+01 -.110E+01 0.319E+01 0.186E-02 0.642E-03 0.666E-03
0.223E+02 0.481E+02 0.149E+02 -.224E+02 -.481E+02 -.149E+02 0.617E-01 -.133E-01 0.264E-01 -.150E-02 0.504E-03 -.888E-03
-----------------------------------------------------------------------------------------------
-.115E+02 -.324E+02 -.117E+02 -.320E-13 -.142E-12 0.639E-13 0.116E+02 0.325E+02 0.117E+02 -.785E-01 -.150E-01 0.193E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09845 6.41106 4.84811 0.046119 -0.018605 -0.011286
5.72184 7.89551 4.51251 -0.013156 -0.005794 -0.007288
5.49668 6.09401 6.40167 -0.007481 0.010306 -0.013104
5.73042 5.24144 3.84560 -0.018930 0.021154 0.020434
3.49980 6.30358 4.53663 0.009101 -0.001623 0.004842
5.47455 8.63034 3.30797 -0.006087 0.005537 0.021326
6.06947 6.98670 7.36041 0.005103 -0.014305 -0.004075
7.12077 4.87689 3.89066 -0.032135 0.022343 -0.012059
2.47839 6.82302 5.38826 -0.009868 0.045325 0.001324
5.77809 9.67244 3.47976 0.000905 -0.004257 -0.000070
4.40644 8.60920 3.03913 -0.006915 0.003611 -0.009825
6.05976 8.21777 2.46969 0.007053 -0.002976 0.008453
5.38722 7.82052 7.59106 -0.003622 -0.006552 -0.005125
7.02197 7.40448 6.99790 -0.011963 -0.004546 0.004686
6.25090 6.41116 8.27932 0.003292 0.005254 -0.010058
7.74070 5.71239 3.53138 0.013474 0.000927 -0.004775
7.24663 4.01208 3.22699 0.016122 -0.014154 -0.005990
7.42426 4.60180 4.91190 0.008133 -0.010797 0.005375
2.78537 7.75778 5.88967 -0.009745 -0.018280 -0.012643
2.20636 6.08043 6.15452 0.003092 -0.000893 0.013795
1.59602 7.03678 4.76763 0.003609 -0.012248 0.004718
4.78964 3.69828 3.68507 0.003899 0.000571 0.011347
-----------------------------------------------------------------------------------
total drift: -0.012540 0.020656 -0.001727
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0730279308 eV
energy without entropy= -116.0166606916 energy(sigma->0) = -116.05423885
d Force = 0.8919688E-04[ 0.171E-04, 0.161E-03] d Energy = 0.9002637E-04-0.829E-06
d Force =-0.2227055E+00[-0.221E+00,-0.225E+00] d Ewald =-0.2227052E+00-0.297E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1195941E-03 (-0.7039820E-02)
number of electron 57.0000179 magnetization
augmentation part 3.0698220 magnetization
free energy = -0.116073153936E+03 energy without entropy= -0.116016787595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.9799901E-04 (-0.1178314E-03)
number of electron 57.0000179 magnetization
augmentation part 3.0700344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656
free energy = -0.116073251935E+03 energy without entropy= -0.116016885616E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 237( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6595166E-05 (-0.3657027E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0700344 magnetization
free energy = -0.116073245340E+03 energy without entropy= -0.116016879004E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5985 2 -79.7839 3 -79.7815 4 -80.2336 5 -79.7256
6 -58.8627 7 -58.9051 8 -58.9618 9 -58.9290 10 -41.0925
11 -41.1228 12 -41.1346 13 -41.1467 14 -41.1259 15 -41.1531
16 -41.3185 17 -41.2051 18 -41.2000 19 -41.2467 20 -41.0945
21 -41.1785 22 -39.1470
E-fermi : -2.9161 XC(G=0): -2.5409 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2740 2.00000
4 -24.2067 2.00000
5 -16.6923 2.00000
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24 -6.6058 2.00000
25 -6.4666 2.00000
26 -6.2198 2.00000
27 -6.0374 2.00000
28 -5.7328 2.00000
29 -2.9195 1.02881
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35 1.2028 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2740 2.00000
4 -24.2068 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2741 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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38 2.0837 -0.00000
39 2.2634 -0.00000
40 2.2974 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.003 0.000 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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-6.847 3.824 0.038 -0.043 0.049 -0.005 0.020 -0.017
0.004 0.038 5.789 0.044 0.242 -1.896 -0.026 -0.107
0.093 -0.043 0.044 5.903 0.339 -0.026 -1.939 -0.144
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-0.039 0.020 -0.026 -1.939 -0.144 0.012 0.662 0.057
0.030 -0.017 -0.107 -0.144 -1.931 0.043 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.77586 343.50130 619.66828 -176.24334 67.07326 -48.58455
Hartree 1512.03021 1161.89249 1346.78915 -127.44509 39.48854 -47.63749
E(xc) -233.50480 -233.64505 -233.58181 -0.00327 0.14744 0.04350
Local -2958.86793 -2135.89099 -2586.24861 299.31961 -101.19952 98.13865
n-local -115.58951 -119.86648 -117.55619 -1.25581 0.62675 0.07756
augment 21.72869 22.83751 22.08229 0.33040 -0.39737 -0.11564
Kinetic 928.57058 944.93846 932.86825 5.22930 -5.69538 -1.93838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6093697 -3.9852331 -3.7310950 -0.0682132 0.0437180 -0.0163500
in kB -5.7828503 -6.3850501 -5.9778759 -0.1092897 0.0700440 -0.0261955
external PRESSURE = -6.0485921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.188E+02 0.239E+01 -.132E+02 -.166E+02 -.136E+01 0.260E+00 -.213E+01 -.105E+01 -.232E-02 -.205E-02 0.120E-02
-.126E+03 -.197E+03 -.426E+02 0.146E+03 0.208E+03 0.681E+02 -.193E+02 -.110E+02 -.255E+02 -.132E-01 0.186E-01 0.127E-01
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0.186E+02 -.634E+02 -.408E+02 -.171E+02 0.681E+02 0.434E+02 -.146E+01 -.473E+01 -.254E+01 0.138E-02 -.137E-02 0.245E-02
0.421E+02 0.394E+02 -.547E+02 -.435E+02 -.432E+02 0.586E+02 0.138E+01 0.380E+01 -.391E+01 -.651E-03 -.521E-03 -.974E-03
0.681E+02 -.178E+02 0.271E+02 -.727E+02 0.189E+02 -.303E+02 0.456E+01 -.108E+01 0.319E+01 0.485E-03 0.660E-03 0.300E-03
0.223E+02 0.481E+02 0.148E+02 -.223E+02 -.481E+02 -.148E+02 0.612E-01 -.134E-01 0.264E-01 -.375E-03 0.867E-03 -.127E-02
-----------------------------------------------------------------------------------------------
-.115E+02 -.324E+02 -.118E+02 0.391E-13 0.213E-13 0.199E-12 0.116E+02 0.324E+02 0.117E+02 -.276E-01 -.457E-01 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09870 6.41111 4.84823 0.041275 -0.014145 -0.014510
5.72265 7.89468 4.51191 -0.008724 0.011807 -0.003932
5.49660 6.09484 6.40126 -0.006197 -0.006612 0.001111
5.73017 5.24170 3.84645 -0.020592 0.005425 0.006802
3.50022 6.30495 4.53657 0.001315 -0.001946 -0.001541
5.47442 8.63062 3.30855 -0.001735 -0.000778 -0.001652
6.06959 6.98562 7.36099 -0.004992 0.004564 -0.006419
7.12004 4.87765 3.88951 -0.010049 0.003667 0.001947
2.47819 6.82420 5.38750 -0.013946 -0.005473 0.021446
5.77735 9.67312 3.48040 -0.003117 -0.011431 0.002100
4.40609 8.60818 3.03928 0.002227 0.006821 -0.005981
6.06022 8.21866 2.46959 -0.002802 0.006057 0.019403
5.38707 7.81931 7.59226 0.000463 -0.009800 -0.001592
7.02150 7.40422 6.99869 -0.003996 -0.001804 0.002196
6.25161 6.40952 8.27917 0.001828 0.000444 -0.005270
7.73961 5.71336 3.53077 0.016289 0.009030 -0.007708
7.24714 4.01317 3.22515 0.007442 -0.007204 -0.003952
7.42539 4.60128 4.91038 0.001879 -0.005815 -0.004309
2.78372 7.75956 5.88699 -0.006934 0.001346 -0.005289
2.20844 6.08142 6.15586 0.007200 0.022166 -0.005278
1.59484 7.03388 4.76729 0.000430 -0.007383 0.001084
4.79016 3.69659 3.68904 0.002738 0.001065 0.011343
-----------------------------------------------------------------------------------
total drift: -0.004690 0.014685 -0.002187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0732453396 eV
energy without entropy= -116.0168790037 energy(sigma->0) = -116.05445656
d Force = 0.2099778E-03[ 0.114E-03, 0.306E-03] d Energy = 0.2174088E-03-0.743E-05
d Force =-0.8459124E+00[-0.844E+00,-0.848E+00] d Ewald =-0.8459127E+00 0.273E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000217 1 .order -0.000210 -0.000306 -0.000114
(g-gl).g = 0.634E-03 g.g = 0.573E-03 gl.gl = 0.786E-03
g(Force) = 0.573E-03 g(Stress)= 0.000E+00 ortho = 0.434E-04
gamma = 0.80669
trial = 0.50343
opt step = 0.80224 (harmonic = 0.80224) maximal distance =0.00632090
next E = -116.073272 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4015121E-05 (-0.2453754E-02)
number of electron 57.0000179 magnetization
augmentation part 3.0702822 magnetization
free energy = -0.116073255950E+03 energy without entropy= -0.116016890123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3234270E-04 (-0.3954885E-04)
number of electron 57.0000179 magnetization
augmentation part 3.0704209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
1.2374
free energy = -0.116073288293E+03 energy without entropy= -0.116016922467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 238( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1712810E-05 (-0.1069587E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0704209 magnetization
free energy = -0.116073286580E+03 energy without entropy= -0.116016920746E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5961 2 -79.7834 3 -79.7826 4 -80.2352 5 -79.7247
6 -58.8629 7 -58.9051 8 -58.9620 9 -58.9291 10 -41.0909
11 -41.1206 12 -41.1307 13 -41.1457 14 -41.1272 15 -41.1538
16 -41.3180 17 -41.2028 18 -41.1972 19 -41.2504 20 -41.0899
21 -41.1799 22 -39.1477
E-fermi : -2.9181 XC(G=0): -2.5409 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4455 2.00000
3 -24.2743 2.00000
4 -24.2075 2.00000
5 -16.6933 2.00000
6 -16.1160 2.00000
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8 -15.8918 2.00000
9 -12.5885 2.00000
10 -11.3964 2.00000
11 -11.2241 2.00000
12 -11.1934 2.00000
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15 -10.1132 2.00000
16 -10.0686 2.00000
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29 -2.9139 0.96434
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37 1.8574 -0.00000
38 1.8815 -0.00000
39 2.0615 -0.00000
40 2.1305 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4459 2.00000
3 -24.2748 2.00000
4 -24.2080 2.00000
5 -16.6928 2.00000
6 -16.1158 2.00000
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16 -10.0681 2.00000
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18 -9.7878 2.00000
19 -9.6995 2.00000
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23 -6.8260 2.00000
24 -6.6056 2.00000
25 -6.4706 2.00000
26 -6.2206 2.00000
27 -6.0362 2.00000
28 -5.7346 2.00000
29 -2.9157 0.97918
30 0.0032 -0.00000
31 0.2280 -0.00000
32 0.7852 -0.00000
33 1.0843 -0.00000
34 1.3423 -0.00000
35 1.3752 -0.00000
36 1.4247 -0.00000
37 1.6108 -0.00000
38 1.6369 -0.00000
39 1.8147 -0.00000
40 2.1385 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4459 2.00000
3 -24.2747 2.00000
4 -24.2081 2.00000
5 -16.6934 2.00000
6 -16.1163 2.00000
7 -16.0052 2.00000
8 -15.8920 2.00000
9 -12.5889 2.00000
10 -11.3971 2.00000
11 -11.2245 2.00000
12 -11.1937 2.00000
13 -10.3547 2.00000
14 -10.2343 2.00000
15 -10.1160 2.00000
16 -10.0693 2.00000
17 -10.0230 2.00000
18 -9.7887 2.00000
19 -9.6961 2.00000
20 -9.6210 2.00000
21 -7.6014 2.00000
22 -7.1459 2.00000
23 -6.8272 2.00000
24 -6.6059 2.00000
25 -6.4667 2.00000
26 -6.2182 2.00000
27 -6.0368 2.00000
28 -5.7324 2.00000
29 -2.9216 1.02898
30 -0.0853 -0.00000
31 0.3566 -0.00000
32 0.8581 -0.00000
33 0.9313 -0.00000
34 1.1868 -0.00000
35 1.2030 -0.00000
36 1.4572 -0.00000
37 1.5902 -0.00000
38 1.6962 -0.00000
39 2.0014 -0.00000
40 2.2789 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4459 2.00000
3 -24.2747 2.00000
4 -24.2081 2.00000
5 -16.6933 2.00000
6 -16.1158 2.00000
7 -16.0058 2.00000
8 -15.8920 2.00000
9 -12.5882 2.00000
10 -11.3967 2.00000
11 -11.2263 2.00000
12 -11.1939 2.00000
13 -10.3557 2.00000
14 -10.2365 2.00000
15 -10.1109 2.00000
16 -10.0696 2.00000
17 -10.0232 2.00000
18 -9.7882 2.00000
19 -9.6960 2.00000
20 -9.6212 2.00000
21 -7.6012 2.00000
22 -7.1454 2.00000
23 -6.8269 2.00000
24 -6.6058 2.00000
25 -6.4698 2.00000
26 -6.2201 2.00000
27 -6.0373 2.00000
28 -5.7321 2.00000
29 -2.9140 0.96477
30 -0.0113 -0.00000
31 0.1345 -0.00000
32 0.8647 -0.00000
33 1.1787 -0.00000
34 1.2128 -0.00000
35 1.3426 -0.00000
36 1.4404 -0.00000
37 1.4936 -0.00000
38 1.7213 -0.00000
39 1.8007 -0.00000
40 2.1942 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4459 2.00000
3 -24.2748 2.00000
4 -24.2080 2.00000
5 -16.6927 2.00000
6 -16.1160 2.00000
7 -16.0051 2.00000
8 -15.8935 2.00000
9 -12.5879 2.00000
10 -11.3963 2.00000
11 -11.2245 2.00000
12 -11.1929 2.00000
13 -10.3565 2.00000
14 -10.2343 2.00000
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16 -10.0681 2.00000
17 -10.0219 2.00000
18 -9.7883 2.00000
19 -9.6994 2.00000
20 -9.6208 2.00000
21 -7.6031 2.00000
22 -7.1429 2.00000
23 -6.8264 2.00000
24 -6.6055 2.00000
25 -6.4682 2.00000
26 -6.2178 2.00000
27 -6.0364 2.00000
28 -5.7343 2.00000
29 -2.9225 1.03699
30 0.1763 -0.00000
31 0.2910 -0.00000
32 0.5853 -0.00000
33 0.7908 -0.00000
34 1.0964 -0.00000
35 1.3147 -0.00000
36 1.4548 -0.00000
37 1.5814 -0.00000
38 1.8465 -0.00000
39 1.9676 -0.00000
40 2.1367 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4458 2.00000
3 -24.2747 2.00000
4 -24.2080 2.00000
5 -16.6932 2.00000
6 -16.1159 2.00000
7 -16.0058 2.00000
8 -15.8921 2.00000
9 -12.5883 2.00000
10 -11.3970 2.00000
11 -11.2261 2.00000
12 -11.1937 2.00000
13 -10.3545 2.00000
14 -10.2356 2.00000
15 -10.1134 2.00000
16 -10.0695 2.00000
17 -10.0230 2.00000
18 -9.7891 2.00000
19 -9.6958 2.00000
20 -9.6209 2.00000
21 -7.6015 2.00000
22 -7.1456 2.00000
23 -6.8273 2.00000
24 -6.6059 2.00000
25 -6.4671 2.00000
26 -6.2171 2.00000
27 -6.0371 2.00000
28 -5.7319 2.00000
29 -2.9210 1.02394
30 0.1290 -0.00000
31 0.2469 -0.00000
32 0.6122 -0.00000
33 0.7244 -0.00000
34 1.0728 -0.00000
35 1.4189 -0.00000
36 1.5179 -0.00000
37 1.7406 -0.00000
38 1.7796 -0.00000
39 1.9322 -0.00000
40 2.1301 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4458 2.00000
3 -24.2746 2.00000
4 -24.2081 2.00000
5 -16.6926 2.00000
6 -16.1154 2.00000
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8 -15.8935 2.00000
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10 -11.3957 2.00000
11 -11.2263 2.00000
12 -11.1932 2.00000
13 -10.3575 2.00000
14 -10.2364 2.00000
15 -10.1116 2.00000
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17 -10.0222 2.00000
18 -9.7880 2.00000
19 -9.6993 2.00000
20 -9.6210 2.00000
21 -7.6029 2.00000
22 -7.1420 2.00000
23 -6.8259 2.00000
24 -6.6059 2.00000
25 -6.4710 2.00000
26 -6.2199 2.00000
27 -6.0364 2.00000
28 -5.7340 2.00000
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35 1.4090 -0.00000
36 1.6316 -0.00000
37 1.7597 -0.00000
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39 1.9833 -0.00000
40 2.1687 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2242 2.00000
2 -24.4455 2.00000
3 -24.2743 2.00000
4 -24.2077 2.00000
5 -16.6923 2.00000
6 -16.1154 2.00000
7 -16.0057 2.00000
8 -15.8933 2.00000
9 -12.5870 2.00000
10 -11.3957 2.00000
11 -11.2258 2.00000
12 -11.1927 2.00000
13 -10.3560 2.00000
14 -10.2353 2.00000
15 -10.1134 2.00000
16 -10.0681 2.00000
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18 -9.7883 2.00000
19 -9.6986 2.00000
20 -9.6206 2.00000
21 -7.6028 2.00000
22 -7.1418 2.00000
23 -6.8260 2.00000
24 -6.6051 2.00000
25 -6.4677 2.00000
26 -6.2161 2.00000
27 -6.0359 2.00000
28 -5.7328 2.00000
29 -2.9214 1.02794
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31 0.4077 -0.00000
32 0.4967 -0.00000
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36 1.2140 -0.00000
37 1.3507 -0.00000
38 2.0849 -0.00000
39 2.2640 -0.00000
40 2.2982 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.000 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.004 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.898 -6.856 0.003 0.094 -0.079 -0.007 -0.040 0.029
-6.856 3.829 0.038 -0.043 0.047 -0.005 0.020 -0.016
0.003 0.038 5.795 0.044 0.240 -1.899 -0.026 -0.107
0.094 -0.043 0.044 5.912 0.339 -0.026 -1.943 -0.144
-0.079 0.047 0.240 0.339 5.944 -0.106 -0.144 -1.934
-0.007 -0.005 -1.899 -0.026 -0.106 0.646 0.012 0.043
-0.040 0.020 -0.026 -1.943 -0.144 0.012 0.663 0.057
0.029 -0.016 -0.107 -0.144 -1.934 0.043 0.057 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.19572 343.47168 619.77805 -176.46563 66.86705 -48.65541
Hartree 1512.32956 1161.93656 1346.93738 -127.56688 39.32913 -47.72526
E(xc) -233.50900 -233.65008 -233.58718 -0.00356 0.14674 0.04353
Local -2959.55502 -2135.91651 -2586.52231 299.65321 -100.83842 98.30898
n-local -115.59348 -119.87173 -117.55433 -1.26076 0.62574 0.07422
augment 21.73089 22.84233 22.08619 0.33223 -0.39651 -0.11513
Kinetic 928.56281 944.98262 932.90486 5.25752 -5.67941 -1.94294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5909921 -3.9575987 -3.7098056 -0.0538539 0.0543275 -0.0120159
in kB -5.7534062 -6.3407749 -5.9437664 -0.0862834 0.0870423 -0.0192516
external PRESSURE = -6.0126492 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.188E+02 0.235E+01 -.132E+02 -.167E+02 -.132E+01 0.248E+00 -.213E+01 -.105E+01 -.168E-02 -.145E-02 0.605E-03
-.127E+03 -.197E+03 -.425E+02 0.146E+03 0.208E+03 0.680E+02 -.194E+02 -.109E+02 -.255E+02 -.767E-02 0.984E-02 0.673E-02
0.486E+00 0.165E+03 -.190E+03 -.768E+01 -.197E+03 0.197E+03 0.719E+01 0.316E+02 -.715E+01 0.146E-03 -.996E-02 0.855E-02
0.365E+02 0.170E+03 0.176E+03 -.592E+02 -.181E+03 -.197E+03 0.228E+02 0.113E+02 0.211E+02 0.177E-02 -.568E-02 -.106E-01
0.190E+03 0.915E+02 0.139E+03 -.197E+03 -.109E+03 -.169E+03 0.663E+01 0.175E+02 0.301E+02 -.641E-02 -.141E-01 -.471E-03
0.438E+00 -.157E+03 0.159E+03 -.157E+01 0.161E+03 -.165E+03 0.113E+01 -.397E+01 0.564E+01 -.350E-03 -.164E-03 -.226E-02
-.831E+02 -.826E+02 -.186E+03 0.860E+02 0.869E+02 0.190E+03 -.295E+01 -.426E+01 -.484E+01 -.137E-02 0.250E-02 -.141E-02
-.189E+03 0.105E+03 0.467E+02 0.196E+03 -.108E+03 -.467E+02 -.700E+01 0.241E+01 -.682E-01 -.213E-03 -.324E-02 0.354E-02
0.190E+03 -.494E+02 -.849E+02 -.196E+03 0.515E+02 0.889E+02 0.525E+01 -.209E+01 -.397E+01 0.398E-03 -.465E-02 0.223E-02
-.182E+02 -.756E+02 0.831E+01 0.197E+02 0.810E+02 -.744E+01 -.155E+01 -.542E+01 -.872E+00 0.153E-03 -.238E-03 -.460E-03
0.606E+02 -.281E+02 0.415E+02 -.661E+02 0.280E+02 -.429E+02 0.544E+01 0.795E-01 0.141E+01 0.723E-04 0.237E-03 -.422E-03
-.356E+02 -.254E+01 0.694E+02 0.385E+02 0.508E+00 -.737E+02 -.295E+01 0.204E+01 0.427E+01 -.470E-03 -.407E-03 -.710E-04
0.282E+02 -.595E+02 -.433E+02 -.316E+02 0.637E+02 0.445E+02 0.343E+01 -.426E+01 -.121E+01 0.281E-04 0.476E-03 -.782E-03
-.697E+02 -.348E+02 -.119E+02 0.745E+02 0.370E+02 0.100E+02 -.486E+01 -.219E+01 0.184E+01 -.174E-03 0.375E-03 -.343E-03
-.202E+02 0.255E+02 -.703E+02 0.212E+02 -.285E+02 0.751E+02 -.943E+00 0.298E+01 -.476E+01 -.381E-03 0.416E-03 0.280E-03
-.637E+02 -.288E+02 0.322E+02 0.669E+02 0.331E+02 -.340E+02 -.321E+01 -.425E+01 0.184E+01 0.705E-03 -.671E-03 0.497E-03
-.295E+02 0.617E+02 0.451E+02 0.302E+02 -.662E+02 -.486E+02 -.664E+00 0.453E+01 0.346E+01 -.178E-03 -.462E-03 0.943E-03
-.469E+02 0.382E+02 -.493E+02 0.485E+02 -.397E+02 0.546E+02 -.159E+01 0.146E+01 -.524E+01 -.497E-03 0.159E-03 0.173E-03
0.186E+02 -.634E+02 -.408E+02 -.172E+02 0.682E+02 0.433E+02 -.145E+01 -.474E+01 -.254E+01 0.813E-03 -.860E-03 0.143E-02
0.420E+02 0.394E+02 -.547E+02 -.434E+02 -.431E+02 0.586E+02 0.137E+01 0.379E+01 -.391E+01 -.367E-03 -.361E-03 -.584E-03
0.682E+02 -.177E+02 0.271E+02 -.727E+02 0.187E+02 -.303E+02 0.457E+01 -.107E+01 0.319E+01 0.339E-03 0.335E-03 0.144E-03
0.223E+02 0.481E+02 0.148E+02 -.223E+02 -.481E+02 -.148E+02 0.610E-01 -.134E-01 0.262E-01 -.315E-03 0.416E-03 -.929E-03
-----------------------------------------------------------------------------------------------
-.115E+02 -.323E+02 -.118E+02 -.426E-13 -.426E-13 0.284E-13 0.115E+02 0.324E+02 0.118E+02 -.157E-01 -.275E-01 0.678E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09885 6.41115 4.84830 0.035961 -0.007960 -0.016525
5.72313 7.89418 4.51155 -0.004834 0.019835 -0.002315
5.49655 6.09533 6.40102 -0.005552 -0.015760 0.008401
5.73002 5.24186 3.84695 -0.023055 -0.003313 -0.000505
3.50047 6.30577 4.53653 -0.002101 -0.000553 -0.004626
5.47434 8.63078 3.30889 0.000637 -0.005645 -0.014672
6.06967 6.98499 7.36134 -0.010827 0.012725 -0.007484
7.11961 4.87810 3.88882 0.002731 -0.006608 0.010333
2.47807 6.82491 5.38705 -0.015860 -0.035368 0.033257
5.77692 9.67352 3.48078 -0.005181 -0.015845 0.003394
4.40589 8.60758 3.03937 0.008022 0.008425 -0.003641
6.06048 8.21918 2.46953 -0.008554 0.011237 0.026233
5.38698 7.81859 7.59297 0.003122 -0.012288 0.000387
7.02123 7.40406 6.99916 0.001113 -0.000414 0.000570
6.25203 6.40856 8.27908 0.001180 -0.002959 -0.002211
7.73896 5.71394 3.53041 0.017664 0.013147 -0.009357
7.24744 4.01381 3.22406 0.002113 -0.002269 -0.002187
7.42606 4.60097 4.90948 -0.002173 -0.002588 -0.011531
2.78274 7.76062 5.88540 -0.004830 0.013802 -0.000557
2.20967 6.08202 6.15666 0.009845 0.036038 -0.016909
1.59413 7.03217 4.76709 -0.001569 -0.004577 -0.001327
4.79048 3.69558 3.69139 0.002150 0.000938 0.011272
-----------------------------------------------------------------------------------
total drift: -0.004338 0.015416 -0.000712
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0732865798 eV
energy without entropy= -116.0169207459 energy(sigma->0) = -116.05449797
d Force = 0.3841101E-04[ 0.917E-05, 0.676E-04] d Energy = 0.4124018E-04-0.283E-05
d Force =-0.5000050E+00[-0.499E+00,-0.501E+00] d Ewald =-0.5000051E+00 0.777E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9073108E-04 (-0.6006317E-02)
number of electron 57.0000179 magnetization
augmentation part 3.0708007 magnetization
free energy = -0.116073379024E+03 energy without entropy= -0.116017013908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.9136885E-04 (-0.1141736E-03)
number of electron 57.0000179 magnetization
augmentation part 3.0708491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
1.1075
free energy = -0.116073470393E+03 energy without entropy= -0.116017105315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 239( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9062914E-05 (-0.3325015E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0708491 magnetization
free energy = -0.116073461330E+03 energy without entropy= -0.116017096310E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5931 2 -79.7826 3 -79.7829 4 -80.2417 5 -79.7160
6 -58.8616 7 -58.9042 8 -58.9658 9 -58.9259 10 -41.0902
11 -41.1194 12 -41.1344 13 -41.1495 14 -41.1278 15 -41.1523
16 -41.3141 17 -41.2003 18 -41.1985 19 -41.2479 20 -41.1029
21 -41.1782 22 -39.1511
E-fermi : -2.9224 XC(G=0): -2.5417 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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28 -5.7332 2.00000
29 -2.9199 0.97891
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34 1.3417 -0.00000
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39 1.8156 -0.00000
40 2.1375 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4500 2.00000
3 -24.2674 2.00000
4 -24.2097 2.00000
5 -16.6952 2.00000
6 -16.1179 2.00000
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8 -15.8931 2.00000
9 -12.5892 2.00000
10 -11.3985 2.00000
11 -11.2265 2.00000
12 -11.1921 2.00000
13 -10.3554 2.00000
14 -10.2355 2.00000
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16 -10.0717 2.00000
17 -10.0231 2.00000
18 -9.7904 2.00000
19 -9.6954 2.00000
20 -9.6214 2.00000
21 -7.6025 2.00000
22 -7.1438 2.00000
23 -6.8283 2.00000
24 -6.6046 2.00000
25 -6.4696 2.00000
26 -6.2167 2.00000
27 -6.0333 2.00000
28 -5.7310 2.00000
29 -2.9258 1.02925
30 -0.0850 -0.00000
31 0.3550 -0.00000
32 0.8599 -0.00000
33 0.9314 -0.00000
34 1.1872 -0.00000
35 1.2029 -0.00000
36 1.4562 -0.00000
37 1.5901 -0.00000
38 1.6960 -0.00000
39 2.0007 -0.00000
40 2.2788 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4500 2.00000
3 -24.2674 2.00000
4 -24.2097 2.00000
5 -16.6951 2.00000
6 -16.1173 2.00000
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12 -11.1922 2.00000
13 -10.3564 2.00000
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24 -6.6044 2.00000
25 -6.4728 2.00000
26 -6.2186 2.00000
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29 -2.9182 0.96458
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4500 2.00000
3 -24.2675 2.00000
4 -24.2096 2.00000
5 -16.6945 2.00000
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25 -6.4712 2.00000
26 -6.2163 2.00000
27 -6.0329 2.00000
28 -5.7329 2.00000
29 -2.9268 1.03718
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4499 2.00000
3 -24.2674 2.00000
4 -24.2097 2.00000
5 -16.6950 2.00000
6 -16.1175 2.00000
7 -16.0064 2.00000
8 -15.8931 2.00000
9 -12.5886 2.00000
10 -11.3983 2.00000
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16 -10.0720 2.00000
17 -10.0231 2.00000
18 -9.7908 2.00000
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24 -6.6045 2.00000
25 -6.4701 2.00000
26 -6.2156 2.00000
27 -6.0335 2.00000
28 -5.7305 2.00000
29 -2.9252 1.02425
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4500 2.00000
3 -24.2674 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4497 2.00000
3 -24.2670 2.00000
4 -24.2093 2.00000
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24 -6.6037 2.00000
25 -6.4706 2.00000
26 -6.2147 2.00000
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28 -5.7314 2.00000
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36 1.2139 -0.00000
37 1.3493 -0.00000
38 2.0858 -0.00000
39 2.2642 -0.00000
40 2.2972 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.914 -6.866 -0.006 0.088 -0.065 -0.004 -0.037 0.023
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-0.006 0.044 5.810 0.051 0.234 -1.904 -0.029 -0.104
0.088 -0.040 0.051 5.925 0.332 -0.029 -1.947 -0.142
-0.065 0.039 0.234 0.332 5.937 -0.104 -0.142 -1.931
-0.004 -0.007 -1.904 -0.029 -0.104 0.648 0.013 0.042
-0.037 0.018 -0.029 -1.947 -0.142 0.013 0.665 0.056
0.023 -0.013 -0.104 -0.142 -1.931 0.042 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.12340 343.69538 620.15760 -176.69947 66.50204 -49.04724
Hartree 1512.59243 1162.01522 1347.16002 -127.62570 39.02404 -47.91736
E(xc) -233.51673 -233.66007 -233.59734 -0.00292 0.14472 0.04421
Local -2959.77048 -2136.21245 -2587.09347 299.92388 -100.19658 98.86610
n-local -115.62785 -119.86759 -117.55201 -1.27915 0.64043 0.05423
augment 21.73481 22.84500 22.08665 0.33423 -0.39572 -0.11214
Kinetic 928.59837 945.05010 932.96167 5.28845 -5.65447 -1.92471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6185243 -3.8868849 -3.6293509 -0.0606811 0.0644468 -0.0369155
in kB -5.7975176 -6.2274788 -5.8148638 -0.0972218 0.1032551 -0.0591452
external PRESSURE = -5.9466201 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.187E+02 0.224E+01 -.133E+02 -.166E+02 -.122E+01 0.189E+00 -.210E+01 -.102E+01 0.412E-02 -.284E-02 0.273E-03
-.127E+03 -.197E+03 -.425E+02 0.146E+03 0.208E+03 0.680E+02 -.194E+02 -.109E+02 -.255E+02 -.361E-02 0.419E-02 0.145E-01
0.577E+00 0.165E+03 -.190E+03 -.783E+01 -.197E+03 0.197E+03 0.724E+01 0.315E+02 -.713E+01 0.105E-01 -.120E-01 0.697E-02
0.365E+02 0.170E+03 0.176E+03 -.593E+02 -.182E+03 -.197E+03 0.228E+02 0.114E+02 0.211E+02 0.301E-01 -.188E-01 -.267E-01
0.190E+03 0.912E+02 0.139E+03 -.197E+03 -.109E+03 -.169E+03 0.660E+01 0.175E+02 0.301E+02 -.263E-02 -.307E-01 0.602E-02
0.556E+00 -.157E+03 0.159E+03 -.170E+01 0.161E+03 -.165E+03 0.114E+01 -.397E+01 0.565E+01 0.192E-02 0.258E-03 -.271E-02
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0.282E+02 -.595E+02 -.433E+02 -.316E+02 0.637E+02 0.445E+02 0.344E+01 -.427E+01 -.121E+01 0.525E-03 0.153E-02 -.871E-03
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-.203E+02 0.256E+02 -.703E+02 0.212E+02 -.285E+02 0.750E+02 -.948E+00 0.298E+01 -.475E+01 -.436E-04 0.866E-03 0.535E-03
-.636E+02 -.288E+02 0.322E+02 0.669E+02 0.330E+02 -.340E+02 -.321E+01 -.424E+01 0.184E+01 0.222E-03 -.244E-02 0.158E-02
-.295E+02 0.616E+02 0.452E+02 0.302E+02 -.661E+02 -.486E+02 -.672E+00 0.452E+01 0.346E+01 -.333E-03 -.167E-03 0.250E-02
-.469E+02 0.383E+02 -.493E+02 0.485E+02 -.397E+02 0.545E+02 -.160E+01 0.147E+01 -.523E+01 -.727E-03 0.307E-03 -.259E-03
0.186E+02 -.635E+02 -.406E+02 -.172E+02 0.683E+02 0.431E+02 -.145E+01 -.475E+01 -.252E+01 0.131E-02 -.913E-03 0.251E-02
0.420E+02 0.394E+02 -.548E+02 -.433E+02 -.432E+02 0.588E+02 0.137E+01 0.380E+01 -.394E+01 -.183E-02 -.273E-02 0.874E-03
0.682E+02 -.175E+02 0.272E+02 -.727E+02 0.185E+02 -.303E+02 0.457E+01 -.105E+01 0.319E+01 -.471E-03 0.124E-02 -.171E-03
0.222E+02 0.481E+02 0.147E+02 -.223E+02 -.481E+02 -.147E+02 0.608E-01 -.136E-01 0.262E-01 0.640E-03 0.191E-03 -.164E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.323E+02 -.118E+02 0.675E-13 -.711E-14 -.213E-13 0.115E+02 0.324E+02 0.118E+02 0.467E-01 -.652E-01 0.280E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10007 6.41099 4.84798 -0.018687 0.019670 0.002538
5.72379 7.89389 4.51089 0.001844 0.021201 0.006814
5.49632 6.09573 6.40085 -0.002013 -0.022848 0.010532
5.72915 5.24203 3.84777 0.006579 -0.034681 -0.022869
3.50084 6.30712 4.53635 0.004378 -0.002552 0.001955
5.47422 8.63091 3.30906 -0.006712 0.001533 -0.010002
6.06950 6.98426 7.36173 -0.002344 0.001437 -0.001594
7.11896 4.87867 3.88796 0.021987 -0.005107 -0.009407
2.47744 6.82512 5.38720 0.009821 -0.007275 -0.009122
5.77605 9.67376 3.48151 -0.006649 -0.015024 0.002990
4.40576 8.60679 3.03942 0.010181 0.009271 -0.002943
6.06070 8.22037 2.47014 -0.001469 0.006904 0.011694
5.38692 7.81705 7.59418 -0.005599 -0.000878 0.005423
7.02080 7.40379 6.99997 0.006258 0.002910 -0.002800
6.25276 6.40685 8.27887 -0.001799 -0.000098 -0.005109
7.73836 5.71526 3.52955 0.005315 0.002996 -0.003072
7.24800 4.01483 3.22217 -0.007726 0.007403 0.002905
7.42712 4.60039 4.90766 -0.005812 -0.000947 -0.005289
2.78097 7.76276 5.88271 -0.009463 0.012280 0.001233
2.21199 6.08398 6.15754 -0.000111 0.009709 0.010027
1.59291 7.02917 4.76672 0.001371 -0.005934 0.005110
4.79106 3.69392 3.69564 0.000649 0.000028 0.010987
-----------------------------------------------------------------------------------
total drift: -0.005542 0.014154 -0.002264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0734613296 eV
energy without entropy= -116.0170963103 energy(sigma->0) = -116.05467299
d Force = 0.1754380E-03[ 0.473E-04, 0.304E-03] d Energy = 0.1747498E-03 0.688E-06
d Force =-0.5309249E+00[-0.529E+00,-0.533E+00] d Ewald =-0.5309252E+00 0.397E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000175 1 .order -0.000175 -0.000304 -0.000047
(g-gl).g = 0.509E-03 g.g = 0.512E-03 gl.gl = 0.573E-03
g(Force) = 0.512E-03 g(Stress)= 0.000E+00 ortho = 0.307E-04
gamma = 0.88781
trial = 0.56319
opt step = 0.66721 (harmonic = 0.66721) maximal distance =0.00503002
next E = -116.073466 (d E = -0.00018)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7732953E-05 (-0.1910200E-03)
number of electron 57.0000179 magnetization
augmentation part 3.0708889 magnetization
free energy = -0.116073462660E+03 energy without entropy= -0.116017097795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 240( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4569442E-06 (-0.3012502E-05)
number of electron 57.0000179 magnetization
augmentation part 3.0708889 magnetization
free energy = -0.116073463116E+03 energy without entropy= -0.116017098240E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5915 2 -79.7821 3 -79.7826 4 -80.2438 5 -79.7135
6 -58.8604 7 -58.9038 8 -58.9679 9 -58.9240 10 -41.0891
11 -41.1181 12 -41.1347 13 -41.1503 14 -41.1285 15 -41.1506
16 -41.3140 17 -41.2010 18 -41.2017 19 -41.2460 20 -41.1043
21 -41.1763 22 -39.1518
E-fermi : -2.9234 XC(G=0): -2.5419 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4508 2.00000
3 -24.2646 2.00000
4 -24.2089 2.00000
5 -16.6951 2.00000
6 -16.1175 2.00000
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8 -15.8927 2.00000
9 -12.5888 2.00000
10 -11.3977 2.00000
11 -11.2261 2.00000
12 -11.1913 2.00000
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23 -6.8269 2.00000
24 -6.6030 2.00000
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27 -6.0311 2.00000
28 -5.7293 2.00000
29 -2.9192 0.96411
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35 1.1893 -0.00000
36 1.2762 -0.00000
37 1.8582 -0.00000
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39 2.0597 -0.00000
40 2.1307 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4512 2.00000
3 -24.2651 2.00000
4 -24.2094 2.00000
5 -16.6947 2.00000
6 -16.1174 2.00000
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22 -7.1391 2.00000
23 -6.8272 2.00000
24 -6.6037 2.00000
25 -6.4744 2.00000
26 -6.2182 2.00000
27 -6.0314 2.00000
28 -5.7323 2.00000
29 -2.9209 0.97885
30 0.0010 -0.00000
31 0.2302 -0.00000
32 0.7876 -0.00000
33 1.0837 -0.00000
34 1.3418 -0.00000
35 1.3747 -0.00000
36 1.4254 -0.00000
37 1.6086 -0.00000
38 1.6369 -0.00000
39 1.8161 -0.00000
40 2.1374 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4512 2.00000
3 -24.2650 2.00000
4 -24.2094 2.00000
5 -16.6952 2.00000
6 -16.1179 2.00000
7 -16.0054 2.00000
8 -15.8929 2.00000
9 -12.5891 2.00000
10 -11.3985 2.00000
11 -11.2265 2.00000
12 -11.1916 2.00000
13 -10.3560 2.00000
14 -10.2356 2.00000
15 -10.1153 2.00000
16 -10.0716 2.00000
17 -10.0227 2.00000
18 -9.7901 2.00000
19 -9.6950 2.00000
20 -9.6210 2.00000
21 -7.6033 2.00000
22 -7.1428 2.00000
23 -6.8284 2.00000
24 -6.6040 2.00000
25 -6.4704 2.00000
26 -6.2158 2.00000
27 -6.0321 2.00000
28 -5.7302 2.00000
29 -2.9269 1.02930
30 -0.0844 -0.00000
31 0.3538 -0.00000
32 0.8606 -0.00000
33 0.9317 -0.00000
34 1.1874 -0.00000
35 1.2034 -0.00000
36 1.4558 -0.00000
37 1.5901 -0.00000
38 1.6962 -0.00000
39 2.0003 -0.00000
40 2.2789 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4512 2.00000
3 -24.2651 2.00000
4 -24.2094 2.00000
5 -16.6951 2.00000
6 -16.1174 2.00000
7 -16.0060 2.00000
8 -15.8930 2.00000
9 -12.5884 2.00000
10 -11.3981 2.00000
11 -11.2283 2.00000
12 -11.1918 2.00000
13 -10.3570 2.00000
14 -10.2378 2.00000
15 -10.1102 2.00000
16 -10.0720 2.00000
17 -10.0229 2.00000
18 -9.7896 2.00000
19 -9.6948 2.00000
20 -9.6212 2.00000
21 -7.6030 2.00000
22 -7.1422 2.00000
23 -6.8281 2.00000
24 -6.6039 2.00000
25 -6.4736 2.00000
26 -6.2178 2.00000
27 -6.0325 2.00000
28 -5.7299 2.00000
29 -2.9193 0.96455
30 -0.0109 -0.00000
31 0.1339 -0.00000
32 0.8658 -0.00000
33 1.1789 -0.00000
34 1.2136 -0.00000
35 1.3423 -0.00000
36 1.4412 -0.00000
37 1.4931 -0.00000
38 1.7190 -0.00000
39 1.7994 -0.00000
40 2.1946 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4511 2.00000
3 -24.2651 2.00000
4 -24.2094 2.00000
5 -16.6945 2.00000
6 -16.1176 2.00000
7 -16.0054 2.00000
8 -15.8944 2.00000
9 -12.5882 2.00000
10 -11.3977 2.00000
11 -11.2264 2.00000
12 -11.1908 2.00000
13 -10.3577 2.00000
14 -10.2356 2.00000
15 -10.1158 2.00000
16 -10.0705 2.00000
17 -10.0215 2.00000
18 -9.7896 2.00000
19 -9.6982 2.00000
20 -9.6209 2.00000
21 -7.6048 2.00000
22 -7.1397 2.00000
23 -6.8276 2.00000
24 -6.6036 2.00000
25 -6.4720 2.00000
26 -6.2154 2.00000
27 -6.0316 2.00000
28 -5.7320 2.00000
29 -2.9278 1.03721
30 0.1754 -0.00000
31 0.2927 -0.00000
32 0.5828 -0.00000
33 0.7922 -0.00000
34 1.0971 -0.00000
35 1.3158 -0.00000
36 1.4548 -0.00000
37 1.5807 -0.00000
38 1.8468 -0.00000
39 1.9688 -0.00000
40 2.1370 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2275 2.00000
2 -24.4511 2.00000
3 -24.2651 2.00000
4 -24.2094 2.00000
5 -16.6950 2.00000
6 -16.1175 2.00000
7 -16.0060 2.00000
8 -15.8930 2.00000
9 -12.5885 2.00000
10 -11.3983 2.00000
11 -11.2281 2.00000
12 -11.1916 2.00000
13 -10.3558 2.00000
14 -10.2369 2.00000
15 -10.1127 2.00000
16 -10.0719 2.00000
17 -10.0227 2.00000
18 -9.7904 2.00000
19 -9.6946 2.00000
20 -9.6209 2.00000
21 -7.6033 2.00000
22 -7.1425 2.00000
23 -6.8286 2.00000
24 -6.6040 2.00000
25 -6.4709 2.00000
26 -6.2147 2.00000
27 -6.0323 2.00000
28 -5.7297 2.00000
29 -2.9263 1.02431
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31 0.2478 -0.00000
32 0.6100 -0.00000
33 0.7212 -0.00000
34 1.0750 -0.00000
35 1.4199 -0.00000
36 1.5200 -0.00000
37 1.7399 -0.00000
38 1.7797 -0.00000
39 1.9318 -0.00000
40 2.1311 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2276 2.00000
2 -24.4511 2.00000
3 -24.2650 2.00000
4 -24.2094 2.00000
5 -16.6944 2.00000
6 -16.1170 2.00000
7 -16.0061 2.00000
8 -15.8944 2.00000
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10 -11.3970 2.00000
11 -11.2282 2.00000
12 -11.1911 2.00000
13 -10.3588 2.00000
14 -10.2377 2.00000
15 -10.1109 2.00000
16 -10.0710 2.00000
17 -10.0218 2.00000
18 -9.7894 2.00000
19 -9.6981 2.00000
20 -9.6210 2.00000
21 -7.6047 2.00000
22 -7.1389 2.00000
23 -6.8271 2.00000
24 -6.6039 2.00000
25 -6.4749 2.00000
26 -6.2175 2.00000
27 -6.0316 2.00000
28 -5.7318 2.00000
29 -2.9203 0.97350
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33 0.6809 -0.00000
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37 1.7571 -0.00000
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40 2.1662 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2272 2.00000
2 -24.4508 2.00000
3 -24.2646 2.00000
4 -24.2090 2.00000
5 -16.6942 2.00000
6 -16.1170 2.00000
7 -16.0059 2.00000
8 -15.8942 2.00000
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10 -11.3970 2.00000
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12 -11.1907 2.00000
13 -10.3572 2.00000
14 -10.2366 2.00000
15 -10.1126 2.00000
16 -10.0705 2.00000
17 -10.0212 2.00000
18 -9.7897 2.00000
19 -9.6974 2.00000
20 -9.6207 2.00000
21 -7.6046 2.00000
22 -7.1386 2.00000
23 -6.8272 2.00000
24 -6.6031 2.00000
25 -6.4715 2.00000
26 -6.2138 2.00000
27 -6.0311 2.00000
28 -5.7305 2.00000
29 -2.9268 1.02818
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31 0.4083 -0.00000
32 0.4986 -0.00000
33 0.6969 -0.00000
34 0.8973 -0.00000
35 0.9640 -0.00000
36 1.2138 -0.00000
37 1.3486 -0.00000
38 2.0862 -0.00000
39 2.2641 -0.00000
40 2.2972 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.921 -6.870 -0.009 0.086 -0.063 -0.003 -0.036 0.022
-6.870 3.837 0.045 -0.039 0.037 -0.008 0.018 -0.012
-0.009 0.045 5.814 0.053 0.232 -1.906 -0.029 -0.103
0.086 -0.039 0.053 5.929 0.331 -0.030 -1.949 -0.141
-0.063 0.037 0.232 0.331 5.938 -0.103 -0.141 -1.932
-0.003 -0.008 -1.906 -0.030 -0.103 0.649 0.013 0.041
-0.036 0.018 -0.029 -1.949 -0.141 0.013 0.666 0.056
0.022 -0.012 -0.103 -0.141 -1.932 0.041 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.10961 343.73671 620.22768 -176.74265 66.43453 -49.11955
Hartree 1512.63995 1162.02832 1347.19334 -127.63929 38.97257 -47.95257
E(xc) -233.51844 -233.66212 -233.59943 -0.00292 0.14444 0.04429
Local -2959.81266 -2136.26409 -2587.18874 299.97445 -100.08281 98.96813
n-local -115.63624 -119.86826 -117.55290 -1.28279 0.64379 0.05045
augment 21.73570 22.84589 22.08712 0.33468 -0.39564 -0.11164
Kinetic 928.60211 945.06273 932.97023 5.29558 -5.65045 -1.92075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6324406 -3.8732892 -3.6151658 -0.0629502 0.0664309 -0.0416486
in kB -5.8198140 -6.2056961 -5.7921367 -0.1008573 0.1064340 -0.0667285
external PRESSURE = -5.9392156 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.187E+02 0.223E+01 -.133E+02 -.166E+02 -.121E+01 0.175E+00 -.209E+01 -.101E+01 0.276E-02 -.203E-02 -.211E-03
-.127E+03 -.197E+03 -.425E+02 0.146E+03 0.208E+03 0.680E+02 -.194E+02 -.109E+02 -.255E+02 0.349E-03 0.415E-03 0.235E-02
0.600E+00 0.165E+03 -.190E+03 -.786E+01 -.197E+03 0.197E+03 0.725E+01 0.315E+02 -.713E+01 0.398E-02 -.442E-02 0.174E-02
0.365E+02 0.170E+03 0.176E+03 -.593E+02 -.182E+03 -.197E+03 0.228E+02 0.114E+02 0.211E+02 0.450E-02 -.479E-02 -.827E-02
0.190E+03 0.911E+02 0.139E+03 -.197E+03 -.109E+03 -.169E+03 0.660E+01 0.174E+02 0.301E+02 -.778E-03 -.860E-02 0.120E-02
0.579E+00 -.157E+03 0.159E+03 -.173E+01 0.161E+03 -.165E+03 0.114E+01 -.397E+01 0.565E+01 0.101E-02 0.692E-04 -.113E-02
-.831E+02 -.825E+02 -.186E+03 0.860E+02 0.868E+02 0.191E+03 -.294E+01 -.426E+01 -.485E+01 0.114E-02 -.290E-03 0.116E-03
-.189E+03 0.105E+03 0.470E+02 0.196E+03 -.108E+03 -.469E+02 -.699E+01 0.240E+01 -.698E-01 0.888E-03 -.188E-02 -.599E-04
0.190E+03 -.493E+02 -.848E+02 -.195E+03 0.514E+02 0.888E+02 0.525E+01 -.206E+01 -.399E+01 -.124E-02 -.127E-02 0.710E-03
-.181E+02 -.756E+02 0.827E+01 0.197E+02 0.810E+02 -.739E+01 -.154E+01 -.542E+01 -.876E+00 0.376E-03 0.282E-03 -.360E-03
0.606E+02 -.280E+02 0.415E+02 -.661E+02 0.280E+02 -.429E+02 0.544E+01 0.854E-01 0.141E+01 0.294E-03 0.351E-03 -.473E-03
-.357E+02 -.259E+01 0.695E+02 0.386E+02 0.557E+00 -.737E+02 -.296E+01 0.204E+01 0.427E+01 0.219E-03 -.557E-03 -.428E-03
0.282E+02 -.595E+02 -.433E+02 -.317E+02 0.637E+02 0.445E+02 0.344E+01 -.427E+01 -.121E+01 0.233E-03 0.390E-03 -.977E-04
-.697E+02 -.348E+02 -.119E+02 0.745E+02 0.370E+02 0.101E+02 -.487E+01 -.219E+01 0.184E+01 0.213E-03 -.499E-04 -.146E-03
-.203E+02 0.256E+02 -.703E+02 0.212E+02 -.285E+02 0.750E+02 -.949E+00 0.298E+01 -.475E+01 0.446E-04 0.312E-04 0.364E-03
-.636E+02 -.288E+02 0.322E+02 0.668E+02 0.330E+02 -.340E+02 -.321E+01 -.424E+01 0.184E+01 0.477E-03 -.592E-03 0.361E-04
-.295E+02 0.616E+02 0.452E+02 0.302E+02 -.661E+02 -.486E+02 -.673E+00 0.452E+01 0.346E+01 0.501E-05 -.524E-03 0.151E-03
-.470E+02 0.383E+02 -.493E+02 0.485E+02 -.397E+02 0.545E+02 -.160E+01 0.147E+01 -.523E+01 0.551E-04 -.156E-03 0.384E-03
0.186E+02 -.636E+02 -.406E+02 -.172E+02 0.683E+02 0.431E+02 -.145E+01 -.475E+01 -.252E+01 0.302E-03 -.485E-03 0.860E-03
0.420E+02 0.394E+02 -.549E+02 -.433E+02 -.432E+02 0.588E+02 0.136E+01 0.380E+01 -.394E+01 -.702E-03 -.938E-03 0.134E-03
0.682E+02 -.174E+02 0.272E+02 -.727E+02 0.185E+02 -.303E+02 0.457E+01 -.104E+01 0.319E+01 -.206E-03 0.207E-03 0.209E-05
0.222E+02 0.481E+02 0.146E+02 -.223E+02 -.481E+02 -.147E+02 0.608E-01 -.135E-01 0.259E-01 0.195E-03 -.120E-04 -.897E-03
-----------------------------------------------------------------------------------------------
-.116E+02 -.324E+02 -.118E+02 0.213E-13 -.639E-13 -.959E-13 0.115E+02 0.324E+02 0.118E+02 0.141E-01 -.248E-01 -.403E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10030 6.41096 4.84792 -0.031486 0.026583 0.006163
5.72392 7.89384 4.51077 0.004612 0.020655 0.008251
5.49628 6.09580 6.40082 -0.001015 -0.025427 0.011695
5.72899 5.24206 3.84792 0.012054 -0.043081 -0.029715
3.50091 6.30737 4.53631 0.006306 -0.000660 0.006133
5.47420 8.63093 3.30909 -0.007933 0.002993 -0.009599
6.06946 6.98413 7.36180 -0.000046 -0.000497 -0.001727
7.11884 4.87877 3.88780 0.025103 -0.004835 -0.011383
2.47732 6.82516 5.38723 0.015677 -0.001788 -0.017597
5.77589 9.67381 3.48165 -0.006689 -0.014537 0.002781
4.40573 8.60665 3.03943 0.010226 0.009389 -0.003008
6.06074 8.22059 2.47025 0.000294 0.005843 0.008309
5.38691 7.81676 7.59440 -0.007410 0.001680 0.006212
7.02072 7.40374 7.00012 0.007315 0.003666 -0.003705
6.25290 6.40654 8.27883 -0.002290 0.000608 -0.005742
7.73825 5.71551 3.52939 0.002227 -0.000365 -0.001276
7.24811 4.01502 3.22182 -0.009679 0.010225 0.005101
7.42732 4.60028 4.90733 -0.007018 -0.000191 -0.005507
2.78064 7.76316 5.88222 -0.009823 0.012233 0.001796
2.21242 6.08435 6.15770 -0.002531 0.003495 0.016175
1.59269 7.02861 4.76665 0.001734 -0.005695 0.005903
4.79116 3.69361 3.69642 0.000370 -0.000294 0.010739
-----------------------------------------------------------------------------------
total drift: -0.005646 0.013988 0.000578
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0734631165 eV
energy without entropy= -116.0170982404 energy(sigma->0) = -116.05467482
d Force = 0.2973986E-05[-0.279E-05, 0.874E-05] d Energy = 0.1786905E-05 0.119E-05
d Force =-0.9761535E-01[-0.975E-01,-0.977E-01] d Ewald =-0.9761531E-01-0.373E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1239756E-03 (-0.5806228E-02)
number of electron 57.0000177 magnetization
augmentation part 3.0709260 magnetization
free energy = -0.116073586635E+03 energy without entropy= -0.116017221838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7736094E-04 (-0.9610449E-04)
number of electron 57.0000177 magnetization
augmentation part 3.0709035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
1.2107
free energy = -0.116073663996E+03 energy without entropy= -0.116017299169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 241( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4654560E-05 (-0.3151529E-05)
number of electron 57.0000177 magnetization
augmentation part 3.0709035 magnetization
free energy = -0.116073659342E+03 energy without entropy= -0.116017294546E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5922 2 -79.7837 3 -79.7821 4 -80.2426 5 -79.7140
6 -58.8586 7 -58.9022 8 -58.9665 9 -58.9237 10 -41.0919
11 -41.1234 12 -41.1412 13 -41.1515 14 -41.1269 15 -41.1499
16 -41.3147 17 -41.2046 18 -41.2024 19 -41.2405 20 -41.1086
21 -41.1751 22 -39.1511
E-fermi : -2.9218 XC(G=0): -2.5416 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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23 -6.8277 2.00000
24 -6.6029 2.00000
25 -6.4714 2.00000
26 -6.2169 2.00000
27 -6.0312 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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4 -24.2111 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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25 -6.4724 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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-0.002 0.041 5.811 0.048 0.235 -1.905 -0.028 -0.105
0.088 -0.040 0.048 5.921 0.332 -0.028 -1.946 -0.142
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0.026 -0.014 -0.105 -0.142 -1.931 0.042 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.19484 343.70801 619.97307 -176.56670 65.87985 -49.29200
Hartree 1512.52124 1162.06565 1347.05496 -127.58838 38.64779 -48.08201
E(xc) -233.52211 -233.66627 -233.60391 -0.00263 0.14391 0.04393
Local -2959.73215 -2136.28038 -2586.80629 299.76436 -99.22787 99.25792
n-local -115.64657 -119.88425 -117.58129 -1.27263 0.62894 0.05074
augment 21.73330 22.84504 22.08810 0.33274 -0.39356 -0.11088
Kinetic 928.59035 945.10035 933.04165 5.27111 -5.62338 -1.91440
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6135631 -3.8643151 -3.5861776 -0.0621230 0.0556928 -0.0467180
in kB -5.7895689 -6.1913180 -5.7456924 -0.0995321 0.0892297 -0.0748505
external PRESSURE = -5.9088598 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.187E+02 0.225E+01 -.131E+02 -.165E+02 -.122E+01 0.214E+00 -.211E+01 -.102E+01 0.105E-03 0.985E-03 -.575E-03
-.127E+03 -.197E+03 -.425E+02 0.146E+03 0.208E+03 0.680E+02 -.194E+02 -.109E+02 -.255E+02 -.116E-01 -.559E-02 0.672E-02
0.659E+00 0.165E+03 -.190E+03 -.794E+01 -.197E+03 0.197E+03 0.728E+01 0.316E+02 -.712E+01 0.532E-02 0.829E-02 -.359E-02
0.367E+02 0.171E+03 0.176E+03 -.595E+02 -.182E+03 -.197E+03 0.228E+02 0.114E+02 0.210E+02 0.696E-02 0.197E-01 -.126E-02
0.190E+03 0.909E+02 0.139E+03 -.197E+03 -.108E+03 -.169E+03 0.658E+01 0.174E+02 0.301E+02 -.126E-01 -.226E-01 -.170E-02
0.723E+00 -.157E+03 0.159E+03 -.188E+01 0.161E+03 -.165E+03 0.115E+01 -.397E+01 0.566E+01 0.669E-03 -.227E-02 -.119E-02
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-.181E+02 -.756E+02 0.823E+01 0.196E+02 0.811E+02 -.734E+01 -.154E+01 -.543E+01 -.882E+00 0.966E-03 0.287E-03 -.652E-03
0.606E+02 -.280E+02 0.415E+02 -.661E+02 0.279E+02 -.429E+02 0.545E+01 0.887E-01 0.141E+01 -.224E-03 -.203E-04 -.424E-03
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0.282E+02 -.594E+02 -.434E+02 -.317E+02 0.637E+02 0.446E+02 0.344E+01 -.427E+01 -.122E+01 0.632E-03 0.110E-02 -.112E-02
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-.203E+02 0.256E+02 -.703E+02 0.213E+02 -.286E+02 0.750E+02 -.953E+00 0.298E+01 -.475E+01 -.117E-03 0.129E-02 0.487E-03
-.636E+02 -.288E+02 0.322E+02 0.668E+02 0.331E+02 -.340E+02 -.320E+01 -.424E+01 0.184E+01 0.874E-03 -.787E-03 0.118E-02
-.296E+02 0.616E+02 0.452E+02 0.302E+02 -.661E+02 -.487E+02 -.674E+00 0.452E+01 0.346E+01 0.671E-04 -.153E-02 0.136E-02
-.470E+02 0.383E+02 -.492E+02 0.486E+02 -.398E+02 0.545E+02 -.161E+01 0.148E+01 -.523E+01 -.209E-03 0.178E-03 0.784E-03
0.187E+02 -.636E+02 -.404E+02 -.173E+02 0.684E+02 0.429E+02 -.144E+01 -.476E+01 -.251E+01 0.133E-02 -.199E-02 0.151E-02
0.419E+02 0.393E+02 -.550E+02 -.432E+02 -.431E+02 0.590E+02 0.135E+01 0.380E+01 -.396E+01 -.117E-02 -.147E-02 -.618E-03
0.682E+02 -.172E+02 0.272E+02 -.728E+02 0.183E+02 -.303E+02 0.457E+01 -.103E+01 0.319E+01 0.537E-03 0.897E-03 0.445E-04
0.222E+02 0.482E+02 0.145E+02 -.223E+02 -.482E+02 -.145E+02 0.609E-01 -.133E-01 0.260E-01 -.646E-03 -.183E-03 -.156E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.324E+02 -.118E+02 0.639E-13 0.853E-13 0.391E-13 0.116E+02 0.324E+02 0.118E+02 -.321E-02 -.424E-02 0.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10058 6.41155 4.84778 -0.020830 0.009584 0.007848
5.72469 7.89414 4.51037 0.002093 0.009179 0.016486
5.49603 6.09546 6.40098 -0.000688 -0.020381 -0.002004
5.72849 5.24101 3.84787 0.012917 -0.022859 -0.018542
3.50143 6.30864 4.53631 -0.002165 -0.006733 0.000861
5.47387 8.63113 3.30898 -0.004631 0.006691 0.009154
6.06930 6.98343 7.36211 0.007901 -0.008859 0.002374
7.11893 4.87918 3.88666 0.021889 0.005173 -0.015132
2.47716 6.82531 5.38687 0.020247 0.027309 -0.024753
5.77487 9.67363 3.48242 -0.005340 -0.000688 0.001332
4.40590 8.60616 3.03939 -0.002898 0.007962 -0.005843
6.06096 8.22189 2.47107 0.010621 -0.002320 -0.012373
5.38664 7.81534 7.59573 -0.011881 0.007864 0.008027
7.02052 7.40359 7.00078 0.005259 0.003728 -0.005647
6.25353 6.40493 8.27847 -0.003234 0.002570 -0.004799
7.73774 5.71676 3.52854 -0.002947 -0.004311 0.001142
7.24837 4.01629 3.22016 -0.007688 0.002778 -0.002880
7.42813 4.59972 4.90544 -0.004674 0.000219 0.002935
2.77868 7.76555 5.87971 -0.013504 0.002039 -0.004014
2.21458 6.08632 6.15899 -0.005562 -0.011531 0.027925
1.59157 7.02559 4.76646 0.004304 -0.007291 0.007242
4.79173 3.69202 3.70078 0.000812 -0.000123 0.010661
-----------------------------------------------------------------------------------
total drift: -0.008053 0.013216 -0.000993
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0736593415 eV
energy without entropy= -116.0172945459 energy(sigma->0) = -116.05487108
d Force = 0.1906066E-03[ 0.133E-03, 0.248E-03] d Energy = 0.1962250E-03-0.562E-05
d Force = 0.1980871E+00[ 0.200E+00, 0.196E+00] d Ewald = 0.1980868E+00 0.220E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000196 1 .order -0.000191 -0.000248 -0.000133
(g-gl).g = 0.471E-03 g.g = 0.450E-03 gl.gl = 0.512E-03
g(Force) = 0.450E-03 g(Stress)= 0.000E+00 ortho =-0.268E-04
gamma = 0.92048
trial = 0.58399
opt step = 1.26032 (harmonic = 1.26032) maximal distance =0.00939884
next E = -116.073731 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1300867E-04 (-0.7708835E-02)
number of electron 57.0000174 magnetization
augmentation part 3.0709430 magnetization
free energy = -0.116073650987E+03 energy without entropy= -0.116017286303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9955387E-04 (-0.1232370E-03)
number of electron 57.0000174 magnetization
augmentation part 3.0709285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
1.2243
free energy = -0.116073750541E+03 energy without entropy= -0.116017385791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 242( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.4494534E-05 (-0.4570957E-05)
number of electron 57.0000174 magnetization
augmentation part 3.0709285 magnetization
free energy = -0.116073746047E+03 energy without entropy= -0.116017381313E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5937 2 -79.7858 3 -79.7814 4 -80.2412 5 -79.7144
6 -58.8567 7 -58.9010 8 -58.9653 9 -58.9239 10 -41.0951
11 -41.1294 12 -41.1493 13 -41.1536 14 -41.1258 15 -41.1481
16 -41.3137 17 -41.2076 18 -41.2040 19 -41.2345 20 -41.1150
21 -41.1739 22 -39.1495
E-fermi : -2.9194 XC(G=0): -2.5412 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4470 2.00000
3 -24.2658 2.00000
4 -24.2129 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2663 2.00000
4 -24.2134 2.00000
5 -16.6946 2.00000
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23 -6.8257 2.00000
24 -6.6012 2.00000
25 -6.4764 2.00000
26 -6.2210 2.00000
27 -6.0297 2.00000
28 -5.7341 2.00000
29 -2.9169 0.97886
30 0.0003 -0.00000
31 0.2313 -0.00000
32 0.7874 -0.00000
33 1.0842 -0.00000
34 1.3427 -0.00000
35 1.3755 -0.00000
36 1.4267 -0.00000
37 1.6081 -0.00000
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39 1.8199 -0.00000
40 2.1362 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4475 2.00000
3 -24.2662 2.00000
4 -24.2134 2.00000
5 -16.6952 2.00000
6 -16.1189 2.00000
7 -16.0093 2.00000
8 -15.8937 2.00000
9 -12.5895 2.00000
10 -11.3977 2.00000
11 -11.2281 2.00000
12 -11.1897 2.00000
13 -10.3561 2.00000
14 -10.2359 2.00000
15 -10.1157 2.00000
16 -10.0750 2.00000
17 -10.0232 2.00000
18 -9.7959 2.00000
19 -9.6954 2.00000
20 -9.6213 2.00000
21 -7.6053 2.00000
22 -7.1431 2.00000
23 -6.8269 2.00000
24 -6.6016 2.00000
25 -6.4723 2.00000
26 -6.2186 2.00000
27 -6.0304 2.00000
28 -5.7320 2.00000
29 -2.9229 1.02934
30 -0.0851 -0.00000
31 0.3560 -0.00000
32 0.8608 -0.00000
33 0.9328 -0.00000
34 1.1863 -0.00000
35 1.2027 -0.00000
36 1.4561 -0.00000
37 1.5914 -0.00000
38 1.6973 -0.00000
39 2.0021 -0.00000
40 2.2780 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2243 2.00000
2 -24.4474 2.00000
3 -24.2662 2.00000
4 -24.2134 2.00000
5 -16.6951 2.00000
6 -16.1183 2.00000
7 -16.0100 2.00000
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10 -11.3973 2.00000
11 -11.2298 2.00000
12 -11.1898 2.00000
13 -10.3571 2.00000
14 -10.2382 2.00000
15 -10.1105 2.00000
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22 -7.1425 2.00000
23 -6.8266 2.00000
24 -6.6014 2.00000
25 -6.4756 2.00000
26 -6.2206 2.00000
27 -6.0308 2.00000
28 -5.7317 2.00000
29 -2.9152 0.96450
30 -0.0097 -0.00000
31 0.1328 -0.00000
32 0.8663 -0.00000
33 1.1786 -0.00000
34 1.2150 -0.00000
35 1.3433 -0.00000
36 1.4427 -0.00000
37 1.4933 -0.00000
38 1.7207 -0.00000
39 1.7980 -0.00000
40 2.1968 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2243 2.00000
2 -24.4474 2.00000
3 -24.2663 2.00000
4 -24.2133 2.00000
5 -16.6945 2.00000
6 -16.1185 2.00000
7 -16.0093 2.00000
8 -15.8952 2.00000
9 -12.5886 2.00000
10 -11.3969 2.00000
11 -11.2280 2.00000
12 -11.1889 2.00000
13 -10.3578 2.00000
14 -10.2360 2.00000
15 -10.1162 2.00000
16 -10.0738 2.00000
17 -10.0220 2.00000
18 -9.7955 2.00000
19 -9.6986 2.00000
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21 -7.6068 2.00000
22 -7.1401 2.00000
23 -6.8261 2.00000
24 -6.6012 2.00000
25 -6.4739 2.00000
26 -6.2181 2.00000
27 -6.0299 2.00000
28 -5.7338 2.00000
29 -2.9238 1.03724
30 0.1741 -0.00000
31 0.2929 -0.00000
32 0.5839 -0.00000
33 0.7939 -0.00000
34 1.0985 -0.00000
35 1.3171 -0.00000
36 1.4544 -0.00000
37 1.5801 -0.00000
38 1.8452 -0.00000
39 1.9727 -0.00000
40 2.1397 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2243 2.00000
2 -24.4473 2.00000
3 -24.2662 2.00000
4 -24.2134 2.00000
5 -16.6950 2.00000
6 -16.1184 2.00000
7 -16.0100 2.00000
8 -15.8938 2.00000
9 -12.5889 2.00000
10 -11.3976 2.00000
11 -11.2297 2.00000
12 -11.1897 2.00000
13 -10.3559 2.00000
14 -10.2372 2.00000
15 -10.1130 2.00000
16 -10.0754 2.00000
17 -10.0232 2.00000
18 -9.7963 2.00000
19 -9.6950 2.00000
20 -9.6212 2.00000
21 -7.6053 2.00000
22 -7.1428 2.00000
23 -6.8270 2.00000
24 -6.6015 2.00000
25 -6.4728 2.00000
26 -6.2175 2.00000
27 -6.0306 2.00000
28 -5.7315 2.00000
29 -2.9223 1.02437
30 0.1304 -0.00000
31 0.2469 -0.00000
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34 1.0752 -0.00000
35 1.4187 -0.00000
36 1.5198 -0.00000
37 1.7388 -0.00000
38 1.7799 -0.00000
39 1.9341 -0.00000
40 2.1343 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4474 2.00000
3 -24.2662 2.00000
4 -24.2134 2.00000
5 -16.6944 2.00000
6 -16.1179 2.00000
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10 -11.3962 2.00000
11 -11.2298 2.00000
12 -11.1892 2.00000
13 -10.3588 2.00000
14 -10.2381 2.00000
15 -10.1112 2.00000
16 -10.0743 2.00000
17 -10.0223 2.00000
18 -9.7953 2.00000
19 -9.6985 2.00000
20 -9.6213 2.00000
21 -7.6066 2.00000
22 -7.1392 2.00000
23 -6.8256 2.00000
24 -6.6015 2.00000
25 -6.4768 2.00000
26 -6.2203 2.00000
27 -6.0299 2.00000
28 -5.7336 2.00000
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36 1.6348 -0.00000
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40 2.1656 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2240 2.00000
2 -24.4471 2.00000
3 -24.2658 2.00000
4 -24.2130 2.00000
5 -16.6941 2.00000
6 -16.1179 2.00000
7 -16.0098 2.00000
8 -15.8950 2.00000
9 -12.5876 2.00000
10 -11.3962 2.00000
11 -11.2293 2.00000
12 -11.1887 2.00000
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15 -10.1130 2.00000
16 -10.0739 2.00000
17 -10.0217 2.00000
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20 -9.6210 2.00000
21 -7.6065 2.00000
22 -7.1390 2.00000
23 -6.8257 2.00000
24 -6.6007 2.00000
25 -6.4733 2.00000
26 -6.2165 2.00000
27 -6.0293 2.00000
28 -5.7323 2.00000
29 -2.9228 1.02820
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31 0.4087 -0.00000
32 0.4982 -0.00000
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36 1.2157 -0.00000
37 1.3505 -0.00000
38 2.0858 -0.00000
39 2.2648 -0.00000
40 2.2958 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.901 -6.858 0.004 0.089 -0.083 -0.008 -0.038 0.030
-6.858 3.829 0.038 -0.041 0.049 -0.005 0.019 -0.017
0.004 0.038 5.808 0.043 0.238 -1.904 -0.026 -0.106
0.089 -0.041 0.043 5.912 0.334 -0.026 -1.943 -0.143
-0.083 0.049 0.238 0.334 5.937 -0.106 -0.142 -1.931
-0.008 -0.005 -1.904 -0.026 -0.106 0.648 0.011 0.042
-0.038 0.019 -0.026 -1.943 -0.142 0.011 0.663 0.056
0.030 -0.017 -0.106 -0.143 -1.931 0.042 0.056 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.28977 343.67302 619.67826 -176.36235 65.23580 -49.49127
Hartree 1512.38811 1162.10830 1346.89350 -127.52910 38.27325 -48.23069
E(xc) -233.52645 -233.67120 -233.60921 -0.00232 0.14332 0.04352
Local -2959.63991 -2136.29795 -2586.36244 299.52023 -98.23871 99.59243
n-local -115.65386 -119.89969 -117.61101 -1.26266 0.61195 0.05153
augment 21.73027 22.84375 22.08896 0.33053 -0.39120 -0.10996
Kinetic 928.57371 945.14305 933.12205 5.24345 -5.59324 -1.90583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5908396 -3.8531906 -3.5523659 -0.0622143 0.0411728 -0.0502612
in kB -5.7531618 -6.1734947 -5.6915201 -0.0996783 0.0659661 -0.0805274
external PRESSURE = -5.8727256 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.186E+02 0.228E+01 -.128E+02 -.165E+02 -.125E+01 0.255E+00 -.214E+01 -.103E+01 -.197E-02 0.245E-02 -.620E-03
-.127E+03 -.197E+03 -.426E+02 0.147E+03 0.207E+03 0.681E+02 -.195E+02 -.110E+02 -.255E+02 -.137E-01 -.467E-02 0.608E-02
0.729E+00 0.165E+03 -.190E+03 -.805E+01 -.197E+03 0.197E+03 0.731E+01 0.316E+02 -.710E+01 0.486E-02 0.109E-01 -.299E-02
0.369E+02 0.171E+03 0.175E+03 -.598E+02 -.182E+03 -.196E+03 0.229E+02 0.115E+02 0.210E+02 0.655E-02 0.225E-01 -.194E-02
0.190E+03 0.906E+02 0.139E+03 -.196E+03 -.108E+03 -.169E+03 0.656E+01 0.174E+02 0.301E+02 -.152E-01 -.223E-01 -.257E-02
0.892E+00 -.157E+03 0.159E+03 -.205E+01 0.161E+03 -.165E+03 0.116E+01 -.397E+01 0.567E+01 0.119E-03 -.228E-02 -.171E-02
-.831E+02 -.824E+02 -.186E+03 0.860E+02 0.867E+02 0.191E+03 -.292E+01 -.426E+01 -.485E+01 0.122E-02 0.694E-02 -.239E-02
-.189E+03 0.105E+03 0.472E+02 0.196E+03 -.107E+03 -.472E+02 -.699E+01 0.239E+01 -.614E-01 0.388E-02 -.252E-02 0.671E-02
0.190E+03 -.492E+02 -.847E+02 -.196E+03 0.513E+02 0.887E+02 0.527E+01 -.202E+01 -.400E+01 0.311E-02 -.378E-02 -.127E-02
-.181E+02 -.757E+02 0.818E+01 0.196E+02 0.812E+02 -.729E+01 -.154E+01 -.543E+01 -.890E+00 0.946E-03 0.915E-05 -.821E-03
0.607E+02 -.280E+02 0.415E+02 -.662E+02 0.279E+02 -.430E+02 0.546E+01 0.926E-01 0.141E+01 -.207E-03 -.892E-04 -.404E-03
-.358E+02 -.266E+01 0.695E+02 0.388E+02 0.603E+00 -.738E+02 -.298E+01 0.204E+01 0.429E+01 0.364E-04 -.106E-02 -.828E-03
0.283E+02 -.594E+02 -.434E+02 -.317E+02 0.637E+02 0.447E+02 0.345E+01 -.427E+01 -.123E+01 0.663E-03 0.119E-02 -.122E-02
-.696E+02 -.349E+02 -.119E+02 0.745E+02 0.371E+02 0.101E+02 -.486E+01 -.219E+01 0.183E+01 -.507E-03 0.605E-03 -.366E-03
-.204E+02 0.257E+02 -.702E+02 0.213E+02 -.287E+02 0.750E+02 -.958E+00 0.299E+01 -.474E+01 -.189E-03 0.161E-02 0.508E-03
-.635E+02 -.289E+02 0.322E+02 0.667E+02 0.331E+02 -.340E+02 -.320E+01 -.424E+01 0.183E+01 0.111E-02 -.726E-03 0.117E-02
-.296E+02 0.615E+02 0.453E+02 0.303E+02 -.661E+02 -.488E+02 -.676E+00 0.453E+01 0.347E+01 0.174E-03 -.163E-02 0.140E-02
-.470E+02 0.383E+02 -.492E+02 0.486E+02 -.398E+02 0.544E+02 -.161E+01 0.149E+01 -.523E+01 -.599E-04 0.270E-03 0.840E-03
0.188E+02 -.637E+02 -.402E+02 -.174E+02 0.685E+02 0.427E+02 -.143E+01 -.476E+01 -.249E+01 0.149E-02 -.229E-02 0.146E-02
0.418E+02 0.392E+02 -.552E+02 -.432E+02 -.431E+02 0.592E+02 0.135E+01 0.380E+01 -.398E+01 -.124E-02 -.145E-02 -.928E-03
0.682E+02 -.170E+02 0.271E+02 -.728E+02 0.180E+02 -.303E+02 0.457E+01 -.101E+01 0.319E+01 0.837E-03 0.103E-02 -.166E-04
0.222E+02 0.482E+02 0.144E+02 -.223E+02 -.482E+02 -.144E+02 0.610E-01 -.130E-01 0.259E-01 -.992E-03 -.250E-03 -.183E-02
-----------------------------------------------------------------------------------------------
-.117E+02 -.325E+02 -.117E+02 -.192E-12 0.114E-12 0.146E-12 0.117E+02 0.325E+02 0.117E+02 -.903E-02 0.440E-02 -.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10090 6.41224 4.84762 -0.008248 -0.009674 0.009835
5.72558 7.89450 4.50991 0.000306 -0.004597 0.026403
5.49575 6.09507 6.40117 -0.001089 -0.015372 -0.018053
5.72792 5.23980 3.84781 0.011380 -0.000936 -0.006243
3.50204 6.31011 4.53630 -0.012461 -0.011594 -0.003374
5.47348 8.63137 3.30886 0.001533 0.011385 0.029011
6.06911 6.98261 7.36248 0.018412 -0.016807 0.006364
7.11903 4.87966 3.88533 0.017162 0.015690 -0.017097
2.47698 6.82549 5.38646 0.026213 0.061462 -0.032316
5.77370 9.67342 3.48332 -0.003708 0.015952 -0.000415
4.40609 8.60560 3.03935 -0.019180 0.006186 -0.009480
6.06121 8.22339 2.47202 0.023149 -0.012253 -0.037158
5.38632 7.81369 7.59726 -0.017067 0.015103 0.010033
7.02029 7.40341 7.00155 0.002576 0.003703 -0.007988
6.25427 6.40307 8.27805 -0.004420 0.004983 -0.003808
7.73715 5.71821 3.52755 -0.008893 -0.009138 0.004118
7.24867 4.01775 3.21824 -0.005318 -0.006349 -0.012091
7.42907 4.59907 4.90325 -0.002409 0.000686 0.012089
2.77640 7.76832 5.87681 -0.017798 -0.010722 -0.010752
2.21707 6.08861 6.16049 -0.009125 -0.028951 0.041532
1.59028 7.02209 4.76623 0.007686 -0.008880 0.008950
4.79239 3.69018 3.70582 0.001299 0.000124 0.010440
-----------------------------------------------------------------------------------
total drift: -0.009222 0.014258 -0.000672
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0737460467 eV
energy without entropy= -116.0173813127 energy(sigma->0) = -116.05495780
d Force = 0.7382290E-04[-0.653E-05, 0.154E-03] d Energy = 0.8670524E-04-0.129E-04
d Force = 0.2348662E+00[ 0.238E+00, 0.232E+00] d Ewald = 0.2348662E+00 0.599E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1309621E-03 (-0.3186414E-02)
number of electron 57.0000171 magnetization
augmentation part 3.0707191 magnetization
free energy = -0.116073881503E+03 energy without entropy= -0.116017516790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3752120E-04 (-0.4775076E-04)
number of electron 57.0000171 magnetization
augmentation part 3.0708003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877
free energy = -0.116073919025E+03 energy without entropy= -0.116017554213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 243( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2043673E-05 (-0.1741480E-05)
number of electron 57.0000171 magnetization
augmentation part 3.0708003 magnetization
free energy = -0.116073916981E+03 energy without entropy= -0.116017552144E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5948 2 -79.7872 3 -79.7813 4 -80.2384 5 -79.7167
6 -58.8570 7 -58.9017 8 -58.9644 9 -58.9242 10 -41.0975
11 -41.1296 12 -41.1467 13 -41.1506 14 -41.1264 15 -41.1499
16 -41.3169 17 -41.2077 18 -41.2026 19 -41.2382 20 -41.1048
21 -41.1749 22 -39.1482
E-fermi : -2.9176 XC(G=0): -2.5402 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4449 2.00000
3 -24.2677 2.00000
4 -24.2136 2.00000
5 -16.6945 2.00000
6 -16.1182 2.00000
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35 1.1913 -0.00000
36 1.2790 -0.00000
37 1.8569 -0.00000
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40 2.1307 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4453 2.00000
3 -24.2682 2.00000
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23 -6.8241 2.00000
24 -6.6021 2.00000
25 -6.4767 2.00000
26 -6.2209 2.00000
27 -6.0302 2.00000
28 -5.7344 2.00000
29 -2.9151 0.97890
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31 0.2314 -0.00000
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33 1.0844 -0.00000
34 1.3435 -0.00000
35 1.3759 -0.00000
36 1.4269 -0.00000
37 1.6087 -0.00000
38 1.6375 -0.00000
39 1.8211 -0.00000
40 2.1356 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2231 2.00000
2 -24.4453 2.00000
3 -24.2681 2.00000
4 -24.2141 2.00000
5 -16.6946 2.00000
6 -16.1186 2.00000
7 -16.0097 2.00000
8 -15.8931 2.00000
9 -12.5894 2.00000
10 -11.3971 2.00000
11 -11.2280 2.00000
12 -11.1899 2.00000
13 -10.3561 2.00000
14 -10.2346 2.00000
15 -10.1164 2.00000
16 -10.0731 2.00000
17 -10.0228 2.00000
18 -9.7947 2.00000
19 -9.6957 2.00000
20 -9.6217 2.00000
21 -7.6056 2.00000
22 -7.1447 2.00000
23 -6.8252 2.00000
24 -6.6024 2.00000
25 -6.4727 2.00000
26 -6.2185 2.00000
27 -6.0310 2.00000
28 -5.7323 2.00000
29 -2.9210 1.02931
30 -0.0854 -0.00000
31 0.3577 -0.00000
32 0.8605 -0.00000
33 0.9331 -0.00000
34 1.1856 -0.00000
35 1.2025 -0.00000
36 1.4567 -0.00000
37 1.5920 -0.00000
38 1.6979 -0.00000
39 2.0037 -0.00000
40 2.2779 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2231 2.00000
2 -24.4453 2.00000
3 -24.2682 2.00000
4 -24.2141 2.00000
5 -16.6945 2.00000
6 -16.1181 2.00000
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10 -11.3967 2.00000
11 -11.2297 2.00000
12 -11.1901 2.00000
13 -10.3570 2.00000
14 -10.2369 2.00000
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23 -6.8250 2.00000
24 -6.6023 2.00000
25 -6.4759 2.00000
26 -6.2204 2.00000
27 -6.0314 2.00000
28 -5.7320 2.00000
29 -2.9134 0.96453
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2230 2.00000
2 -24.4453 2.00000
3 -24.2682 2.00000
4 -24.2140 2.00000
5 -16.6939 2.00000
6 -16.1183 2.00000
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14 -10.2347 2.00000
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23 -6.8245 2.00000
24 -6.6020 2.00000
25 -6.4742 2.00000
26 -6.2180 2.00000
27 -6.0305 2.00000
28 -5.7341 2.00000
29 -2.9220 1.03721
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33 0.7943 -0.00000
34 1.0993 -0.00000
35 1.3174 -0.00000
36 1.4542 -0.00000
37 1.5799 -0.00000
38 1.8450 -0.00000
39 1.9736 -0.00000
40 2.1410 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2231 2.00000
2 -24.4452 2.00000
3 -24.2682 2.00000
4 -24.2141 2.00000
5 -16.6944 2.00000
6 -16.1182 2.00000
7 -16.0103 2.00000
8 -15.8931 2.00000
9 -12.5888 2.00000
10 -11.3970 2.00000
11 -11.2295 2.00000
12 -11.1899 2.00000
13 -10.3558 2.00000
14 -10.2359 2.00000
15 -10.1137 2.00000
16 -10.0735 2.00000
17 -10.0229 2.00000
18 -9.7951 2.00000
19 -9.6953 2.00000
20 -9.6216 2.00000
21 -7.6057 2.00000
22 -7.1444 2.00000
23 -6.8254 2.00000
24 -6.6024 2.00000
25 -6.4732 2.00000
26 -6.2174 2.00000
27 -6.0312 2.00000
28 -5.7318 2.00000
29 -2.9205 1.02435
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31 0.2464 -0.00000
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34 1.0751 -0.00000
35 1.4183 -0.00000
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37 1.7386 -0.00000
38 1.7800 -0.00000
39 1.9348 -0.00000
40 2.1355 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2231 2.00000
2 -24.4453 2.00000
3 -24.2681 2.00000
4 -24.2141 2.00000
5 -16.6938 2.00000
6 -16.1176 2.00000
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25 -6.4771 2.00000
26 -6.2202 2.00000
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40 2.1667 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2227 2.00000
2 -24.4450 2.00000
3 -24.2677 2.00000
4 -24.2137 2.00000
5 -16.6936 2.00000
6 -16.1177 2.00000
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8 -15.8944 2.00000
9 -12.5875 2.00000
10 -11.3957 2.00000
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13 -10.3573 2.00000
14 -10.2357 2.00000
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20 -9.6214 2.00000
21 -7.6069 2.00000
22 -7.1405 2.00000
23 -6.8241 2.00000
24 -6.6016 2.00000
25 -6.4736 2.00000
26 -6.2164 2.00000
27 -6.0299 2.00000
28 -5.7326 2.00000
29 -2.9209 1.02816
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31 0.4084 -0.00000
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35 0.9643 -0.00000
36 1.2166 -0.00000
37 1.3523 -0.00000
38 2.0855 -0.00000
39 2.2648 -0.00000
40 2.2960 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.895 -6.854 0.008 0.094 -0.090 -0.009 -0.039 0.033
-6.854 3.827 0.035 -0.044 0.053 -0.004 0.020 -0.018
0.008 0.035 5.804 0.039 0.240 -1.902 -0.024 -0.107
0.094 -0.044 0.039 5.907 0.336 -0.024 -1.941 -0.144
-0.090 0.053 0.240 0.336 5.937 -0.106 -0.143 -1.931
-0.009 -0.004 -1.902 -0.024 -0.106 0.647 0.011 0.043
-0.039 0.020 -0.024 -1.941 -0.143 0.011 0.662 0.057
0.033 -0.018 -0.107 -0.144 -1.931 0.043 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.34384 343.66770 619.33778 -176.30848 64.94988 -49.52809
Hartree 1512.30186 1162.12644 1346.65183 -127.55359 38.09356 -48.30205
E(xc) -233.52372 -233.66853 -233.60722 -0.00233 0.14327 0.04292
Local -2959.58097 -2136.31001 -2585.81226 299.51290 -97.77193 99.71031
n-local -115.64562 -119.89437 -117.60838 -1.25978 0.60320 0.05474
augment 21.72789 22.84201 22.08945 0.32963 -0.39048 -0.11018
Kinetic 928.53439 945.12114 933.13044 5.23036 -5.58924 -1.90660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5947939 -3.8680788 -3.5708258 -0.0512952 0.0382485 -0.0389361
in kB -5.7594972 -6.1973482 -5.7210962 -0.0821840 0.0612809 -0.0623826
external PRESSURE = -5.8926472 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.186E+02 0.236E+01 -.127E+02 -.165E+02 -.131E+01 0.269E+00 -.215E+01 -.104E+01 -.180E-02 0.211E-02 -.914E-03
-.127E+03 -.196E+03 -.427E+02 0.147E+03 0.207E+03 0.681E+02 -.195E+02 -.110E+02 -.255E+02 -.878E-02 -.232E-02 -.778E-03
0.752E+00 0.165E+03 -.190E+03 -.807E+01 -.197E+03 0.197E+03 0.732E+01 0.316E+02 -.710E+01 0.401E-02 0.109E-01 0.379E-02
0.371E+02 0.171E+03 0.175E+03 -.599E+02 -.182E+03 -.196E+03 0.229E+02 0.115E+02 0.209E+02 -.717E-03 0.156E-01 -.326E-03
0.190E+03 0.905E+02 0.139E+03 -.196E+03 -.108E+03 -.169E+03 0.654E+01 0.174E+02 0.301E+02 -.433E-02 -.750E-02 -.264E-02
0.971E+00 -.157E+03 0.159E+03 -.213E+01 0.161E+03 -.165E+03 0.116E+01 -.398E+01 0.566E+01 -.129E-04 -.268E-02 -.315E-02
-.831E+02 -.824E+02 -.186E+03 0.860E+02 0.866E+02 0.190E+03 -.293E+01 -.426E+01 -.485E+01 -.416E-03 0.577E-02 -.177E-02
-.189E+03 0.105E+03 0.473E+02 0.196E+03 -.107E+03 -.473E+02 -.699E+01 0.238E+01 -.502E-01 0.111E-02 -.188E-02 0.471E-02
0.190E+03 -.493E+02 -.847E+02 -.196E+03 0.513E+02 0.887E+02 0.526E+01 -.205E+01 -.398E+01 0.146E-02 -.524E-02 0.759E-03
-.180E+02 -.757E+02 0.816E+01 0.196E+02 0.812E+02 -.726E+01 -.154E+01 -.544E+01 -.893E+00 0.531E-03 -.300E-03 -.741E-03
0.607E+02 -.279E+02 0.416E+02 -.661E+02 0.279E+02 -.430E+02 0.546E+01 0.951E-01 0.142E+01 0.206E-03 -.242E-03 -.291E-03
-.358E+02 -.269E+01 0.695E+02 0.388E+02 0.641E+00 -.738E+02 -.298E+01 0.204E+01 0.428E+01 -.506E-03 -.407E-03 -.442E-04
0.283E+02 -.593E+02 -.434E+02 -.317E+02 0.636E+02 0.447E+02 0.345E+01 -.426E+01 -.123E+01 0.699E-03 0.429E-03 -.867E-03
-.696E+02 -.349E+02 -.119E+02 0.745E+02 0.371E+02 0.101E+02 -.486E+01 -.220E+01 0.183E+01 -.479E-03 0.493E-03 -.930E-04
-.204E+02 0.257E+02 -.702E+02 0.213E+02 -.287E+02 0.750E+02 -.960E+00 0.299E+01 -.474E+01 -.139E-03 0.111E-02 0.475E-03
-.635E+02 -.289E+02 0.322E+02 0.667E+02 0.332E+02 -.340E+02 -.320E+01 -.425E+01 0.183E+01 0.870E-03 0.129E-03 0.550E-03
-.296E+02 0.615E+02 0.454E+02 0.303E+02 -.661E+02 -.488E+02 -.675E+00 0.452E+01 0.347E+01 0.106E-04 -.106E-02 0.757E-03
-.470E+02 0.383E+02 -.492E+02 0.486E+02 -.398E+02 0.544E+02 -.161E+01 0.149E+01 -.523E+01 -.122E-03 0.272E-03 0.549E-03
0.188E+02 -.638E+02 -.402E+02 -.174E+02 0.686E+02 0.426E+02 -.142E+01 -.477E+01 -.249E+01 0.119E-02 -.118E-02 0.116E-02
0.417E+02 0.392E+02 -.552E+02 -.431E+02 -.430E+02 0.592E+02 0.133E+01 0.378E+01 -.397E+01 -.502E-03 -.176E-03 -.141E-02
0.683E+02 -.168E+02 0.271E+02 -.729E+02 0.178E+02 -.303E+02 0.458E+01 -.994E+00 0.319E+01 0.401E-03 0.490E-03 -.100E-03
0.222E+02 0.482E+02 0.143E+02 -.223E+02 -.482E+02 -.143E+02 0.610E-01 -.127E-01 0.257E-01 -.723E-03 0.540E-04 -.133E-02
-----------------------------------------------------------------------------------------------
-.117E+02 -.325E+02 -.117E+02 0.924E-13 -.220E-12 0.888E-13 0.117E+02 0.325E+02 0.117E+02 -.803E-02 0.145E-01 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10100 6.41255 4.84764 -0.001219 -0.019459 0.003160
5.72612 7.89466 4.50994 -0.001389 -0.007382 0.025625
5.49556 6.09465 6.40108 0.003446 -0.010547 -0.012708
5.72771 5.23905 3.84770 0.006690 0.011989 0.000464
3.50226 6.31087 4.53626 -0.010390 -0.008790 -0.007760
5.47327 8.63164 3.30913 0.007775 0.001826 0.020093
6.06921 6.98192 7.36278 0.008158 -0.007957 0.000859
7.11930 4.88013 3.88432 0.006634 0.004928 -0.006017
2.47718 6.82633 5.38583 0.010777 0.026240 -0.006809
5.77294 9.67349 3.48385 -0.002077 0.025532 0.000688
4.40598 8.60534 3.03921 -0.019445 0.004956 -0.007586
6.06164 8.22415 2.47215 0.018659 -0.009442 -0.032749
5.38593 7.81288 7.59831 -0.009850 0.006817 0.007698
7.02018 7.40334 7.00192 0.001195 0.002185 -0.009060
6.25467 6.40200 8.27775 -0.003102 0.000887 0.002072
7.73669 5.71898 3.52700 -0.004901 -0.002304 0.000797
7.24880 4.01856 3.21693 -0.002521 -0.007851 -0.015326
7.42962 4.59868 4.90206 -0.001576 0.003208 0.008457
2.77481 7.76986 5.87492 -0.011717 0.000397 -0.009011
2.21846 6.08965 6.16188 -0.002388 -0.009873 0.022179
1.58959 7.01986 4.76621 0.005215 -0.005858 0.004547
4.79280 3.68906 3.70900 0.002026 0.000497 0.010385
-----------------------------------------------------------------------------------
total drift: -0.010029 0.017343 0.001015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0739169809 eV
energy without entropy= -116.0175521437 energy(sigma->0) = -116.05512870
d Force = 0.1663107E-03[ 0.128E-03, 0.205E-03] d Energy = 0.1709342E-03-0.462E-05
d Force = 0.2917130E+00[ 0.293E+00, 0.291E+00] d Ewald = 0.2917131E+00-0.791E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000171 1 .order -0.000166 -0.000205 -0.000128
(g-gl).g = 0.749E-03 g.g = 0.852E-03 gl.gl = 0.450E-03
g(Force) = 0.852E-03 g(Stress)= 0.000E+00 ortho =-0.966E-05
gamma = 1.66693
trial = 0.24545
opt step = 0.64942 (harmonic = 0.64942) maximal distance =0.00840016
next E = -116.074017 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.9580873E-05 (-0.8689534E-02)
number of electron 57.0000166 magnetization
augmentation part 3.0704033 magnetization
free energy = -0.116073909444E+03 energy without entropy= -0.116017544579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1091154E-03 (-0.1343453E-03)
number of electron 57.0000166 magnetization
augmentation part 3.0705509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
1.2278
free energy = -0.116074018559E+03 energy without entropy= -0.116017653562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 244( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6180290E-05 (-0.4137278E-05)
number of electron 57.0000166 magnetization
augmentation part 3.0705509 magnetization
free energy = -0.116074012379E+03 energy without entropy= -0.116017647368E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5966 2 -79.7899 3 -79.7819 4 -80.2349 5 -79.7200
6 -58.8576 7 -58.9027 8 -58.9626 9 -58.9246 10 -41.1021
11 -41.1311 12 -41.1426 13 -41.1454 14 -41.1270 15 -41.1548
16 -41.3236 17 -41.2085 18 -41.1982 19 -41.2445 20 -41.0875
21 -41.1769 22 -39.1463
E-fermi : -2.9150 XC(G=0): -2.5386 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4418 2.00000
3 -24.2710 2.00000
4 -24.2148 2.00000
5 -16.6937 2.00000
6 -16.1180 2.00000
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8 -15.8919 2.00000
9 -12.5890 2.00000
10 -11.3956 2.00000
11 -11.2277 2.00000
12 -11.1900 2.00000
13 -10.3568 2.00000
14 -10.2332 2.00000
15 -10.1147 2.00000
16 -10.0696 2.00000
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25 -6.4757 2.00000
26 -6.2201 2.00000
27 -6.0310 2.00000
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29 -2.9108 0.96410
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34 1.0599 -0.00000
35 1.1923 -0.00000
36 1.2807 -0.00000
37 1.8561 -0.00000
38 1.8853 -0.00000
39 2.0624 -0.00000
40 2.1304 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4422 2.00000
3 -24.2715 2.00000
4 -24.2153 2.00000
5 -16.6933 2.00000
6 -16.1178 2.00000
7 -16.0105 2.00000
8 -15.8936 2.00000
9 -12.5883 2.00000
10 -11.3954 2.00000
11 -11.2281 2.00000
12 -11.1896 2.00000
13 -10.3591 2.00000
14 -10.2339 2.00000
15 -10.1158 2.00000
16 -10.0692 2.00000
17 -10.0213 2.00000
18 -9.7919 2.00000
19 -9.6996 2.00000
20 -9.6224 2.00000
21 -7.6081 2.00000
22 -7.1436 2.00000
23 -6.8218 2.00000
24 -6.6040 2.00000
25 -6.4776 2.00000
26 -6.2207 2.00000
27 -6.0313 2.00000
28 -5.7351 2.00000
29 -2.9125 0.97897
30 0.0013 -0.00000
31 0.2316 -0.00000
32 0.7864 -0.00000
33 1.0846 -0.00000
34 1.3441 -0.00000
35 1.3767 -0.00000
36 1.4274 -0.00000
37 1.6095 -0.00000
38 1.6388 -0.00000
39 1.8232 -0.00000
40 2.1345 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4422 2.00000
3 -24.2714 2.00000
4 -24.2153 2.00000
5 -16.6939 2.00000
6 -16.1183 2.00000
7 -16.0105 2.00000
8 -15.8921 2.00000
9 -12.5894 2.00000
10 -11.3964 2.00000
11 -11.2281 2.00000
12 -11.1903 2.00000
13 -10.3562 2.00000
14 -10.2328 2.00000
15 -10.1177 2.00000
16 -10.0703 2.00000
17 -10.0223 2.00000
18 -9.7928 2.00000
19 -9.6962 2.00000
20 -9.6225 2.00000
21 -7.6067 2.00000
22 -7.1474 2.00000
23 -6.8229 2.00000
24 -6.6043 2.00000
25 -6.4736 2.00000
26 -6.2183 2.00000
27 -6.0320 2.00000
28 -5.7329 2.00000
29 -2.9185 1.02927
30 -0.0858 -0.00000
31 0.3601 -0.00000
32 0.8600 -0.00000
33 0.9333 -0.00000
34 1.1848 -0.00000
35 1.2021 -0.00000
36 1.4574 -0.00000
37 1.5929 -0.00000
38 1.6990 -0.00000
39 2.0061 -0.00000
40 2.2776 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4422 2.00000
3 -24.2714 2.00000
4 -24.2153 2.00000
5 -16.6938 2.00000
6 -16.1178 2.00000
7 -16.0111 2.00000
8 -15.8921 2.00000
9 -12.5886 2.00000
10 -11.3960 2.00000
11 -11.2298 2.00000
12 -11.1905 2.00000
13 -10.3572 2.00000
14 -10.2350 2.00000
15 -10.1124 2.00000
16 -10.0708 2.00000
17 -10.0225 2.00000
18 -9.7924 2.00000
19 -9.6961 2.00000
20 -9.6226 2.00000
21 -7.6064 2.00000
22 -7.1468 2.00000
23 -6.8226 2.00000
24 -6.6041 2.00000
25 -6.4769 2.00000
26 -6.2203 2.00000
27 -6.0324 2.00000
28 -5.7326 2.00000
29 -2.9108 0.96457
30 -0.0083 -0.00000
31 0.1324 -0.00000
32 0.8667 -0.00000
33 1.1782 -0.00000
34 1.2153 -0.00000
35 1.3453 -0.00000
36 1.4436 -0.00000
37 1.4941 -0.00000
38 1.7248 -0.00000
39 1.7980 -0.00000
40 2.1974 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2212 2.00000
2 -24.4421 2.00000
3 -24.2715 2.00000
4 -24.2153 2.00000
5 -16.6932 2.00000
6 -16.1180 2.00000
7 -16.0105 2.00000
8 -15.8936 2.00000
9 -12.5884 2.00000
10 -11.3956 2.00000
11 -11.2280 2.00000
12 -11.1894 2.00000
13 -10.3579 2.00000
14 -10.2328 2.00000
15 -10.1181 2.00000
16 -10.0691 2.00000
17 -10.0211 2.00000
18 -9.7924 2.00000
19 -9.6994 2.00000
20 -9.6224 2.00000
21 -7.6083 2.00000
22 -7.1442 2.00000
23 -6.8222 2.00000
24 -6.6039 2.00000
25 -6.4751 2.00000
26 -6.2179 2.00000
27 -6.0315 2.00000
28 -5.7348 2.00000
29 -2.9194 1.03716
30 0.1735 -0.00000
31 0.2928 -0.00000
32 0.5867 -0.00000
33 0.7948 -0.00000
34 1.1001 -0.00000
35 1.3182 -0.00000
36 1.4538 -0.00000
37 1.5793 -0.00000
38 1.8452 -0.00000
39 1.9755 -0.00000
40 2.1426 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2212 2.00000
2 -24.4421 2.00000
3 -24.2714 2.00000
4 -24.2153 2.00000
5 -16.6936 2.00000
6 -16.1179 2.00000
7 -16.0111 2.00000
8 -15.8922 2.00000
9 -12.5888 2.00000
10 -11.3963 2.00000
11 -11.2296 2.00000
12 -11.1904 2.00000
13 -10.3560 2.00000
14 -10.2340 2.00000
15 -10.1149 2.00000
16 -10.0707 2.00000
17 -10.0223 2.00000
18 -9.7932 2.00000
19 -9.6959 2.00000
20 -9.6224 2.00000
21 -7.6068 2.00000
22 -7.1470 2.00000
23 -6.8230 2.00000
24 -6.6042 2.00000
25 -6.4741 2.00000
26 -6.2172 2.00000
27 -6.0322 2.00000
28 -5.7324 2.00000
29 -2.9179 1.02431
30 0.1302 -0.00000
31 0.2457 -0.00000
32 0.6164 -0.00000
33 0.7256 -0.00000
34 1.0748 -0.00000
35 1.4179 -0.00000
36 1.5185 -0.00000
37 1.7385 -0.00000
38 1.7802 -0.00000
39 1.9358 -0.00000
40 2.1372 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4421 2.00000
3 -24.2714 2.00000
4 -24.2153 2.00000
5 -16.6930 2.00000
6 -16.1174 2.00000
7 -16.0112 2.00000
8 -15.8936 2.00000
9 -12.5877 2.00000
10 -11.3949 2.00000
11 -11.2298 2.00000
12 -11.1898 2.00000
13 -10.3589 2.00000
14 -10.2350 2.00000
15 -10.1131 2.00000
16 -10.0697 2.00000
17 -10.0214 2.00000
18 -9.7922 2.00000
19 -9.6993 2.00000
20 -9.6225 2.00000
21 -7.6080 2.00000
22 -7.1434 2.00000
23 -6.8217 2.00000
24 -6.6042 2.00000
25 -6.4780 2.00000
26 -6.2200 2.00000
27 -6.0315 2.00000
28 -5.7346 2.00000
29 -2.9119 0.97353
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32 0.4800 -0.00000
33 0.6804 -0.00000
34 1.1020 -0.00000
35 1.4115 -0.00000
36 1.6372 -0.00000
37 1.7580 -0.00000
38 1.8225 -0.00000
39 1.9841 -0.00000
40 2.1684 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.4418 2.00000
3 -24.2710 2.00000
4 -24.2149 2.00000
5 -16.6928 2.00000
6 -16.1174 2.00000
7 -16.0110 2.00000
8 -15.8934 2.00000
9 -12.5874 2.00000
10 -11.3949 2.00000
11 -11.2293 2.00000
12 -11.1893 2.00000
13 -10.3574 2.00000
14 -10.2338 2.00000
15 -10.1149 2.00000
16 -10.0692 2.00000
17 -10.0208 2.00000
18 -9.7925 2.00000
19 -9.6986 2.00000
20 -9.6221 2.00000
21 -7.6080 2.00000
22 -7.1431 2.00000
23 -6.8218 2.00000
24 -6.6034 2.00000
25 -6.4745 2.00000
26 -6.2163 2.00000
27 -6.0309 2.00000
28 -5.7333 2.00000
29 -2.9183 1.02808
30 0.3963 -0.00000
31 0.4078 -0.00000
32 0.4979 -0.00000
33 0.6969 -0.00000
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35 0.9655 -0.00000
36 1.2178 -0.00000
37 1.3556 -0.00000
38 2.0851 -0.00000
39 2.2643 -0.00000
40 2.2963 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.347 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.885 -6.848 0.014 0.102 -0.098 -0.011 -0.043 0.036
-6.848 3.824 0.032 -0.048 0.058 -0.003 0.021 -0.020
0.014 0.032 5.799 0.032 0.243 -1.900 -0.021 -0.108
0.102 -0.048 0.032 5.902 0.340 -0.022 -1.939 -0.145
-0.098 0.058 0.243 0.340 5.937 -0.108 -0.145 -1.931
-0.011 -0.003 -1.900 -0.022 -0.108 0.647 0.010 0.043
-0.043 0.021 -0.021 -1.939 -0.145 0.010 0.662 0.057
0.036 -0.020 -0.108 -0.145 -1.931 0.043 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.42791 343.66066 618.77571 -176.21873 64.47791 -49.58978
Hartree 1512.16032 1162.16349 1346.26659 -127.59507 37.79338 -48.42060
E(xc) -233.51817 -233.66301 -233.60281 -0.00227 0.14306 0.04199
Local -2959.47789 -2136.33607 -2584.91580 299.50305 -96.99721 99.90682
n-local -115.63548 -119.89232 -117.60942 -1.25130 0.58619 0.06121
augment 21.72460 22.83990 22.09099 0.32809 -0.38927 -0.11050
Kinetic 928.47315 945.09040 933.14894 5.20854 -5.58077 -1.90814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5980170 -3.8894105 -3.5982652 -0.0276871 0.0332876 -0.0189851
in kB -5.7646612 -6.2315254 -5.7650589 -0.0443596 0.0533327 -0.0304175
external PRESSURE = -5.9204152 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.186E+02 0.248E+01 -.125E+02 -.165E+02 -.141E+01 0.301E+00 -.218E+01 -.108E+01 -.218E-02 0.334E-02 -.133E-02
-.128E+03 -.196E+03 -.427E+02 0.147E+03 0.207E+03 0.682E+02 -.195E+02 -.110E+02 -.254E+02 -.157E-01 -.335E-02 -.398E-03
0.787E+00 0.165E+03 -.190E+03 -.812E+01 -.197E+03 0.197E+03 0.734E+01 0.316E+02 -.710E+01 0.744E-02 0.180E-01 0.645E-02
0.373E+02 0.171E+03 0.175E+03 -.602E+02 -.183E+03 -.196E+03 0.229E+02 0.116E+02 0.209E+02 0.951E-03 0.278E-01 0.136E-02
0.190E+03 0.904E+02 0.139E+03 -.196E+03 -.108E+03 -.169E+03 0.652E+01 0.174E+02 0.301E+02 -.765E-02 -.145E-01 -.397E-02
0.110E+01 -.157E+03 0.159E+03 -.226E+01 0.161E+03 -.165E+03 0.118E+01 -.399E+01 0.565E+01 0.862E-04 -.391E-02 -.450E-02
-.831E+02 -.823E+02 -.186E+03 0.860E+02 0.865E+02 0.190E+03 -.294E+01 -.424E+01 -.485E+01 -.297E-03 0.999E-02 -.275E-02
-.189E+03 0.104E+03 0.475E+02 0.196E+03 -.107E+03 -.474E+02 -.699E+01 0.235E+01 -.338E-01 0.113E-02 -.302E-02 0.884E-02
0.190E+03 -.493E+02 -.847E+02 -.196E+03 0.514E+02 0.887E+02 0.526E+01 -.208E+01 -.396E+01 0.233E-02 -.762E-02 0.178E-02
-.180E+02 -.758E+02 0.813E+01 0.195E+02 0.813E+02 -.723E+01 -.154E+01 -.545E+01 -.897E+00 0.891E-03 -.421E-03 -.105E-02
0.607E+02 -.279E+02 0.416E+02 -.661E+02 0.278E+02 -.430E+02 0.546E+01 0.992E-01 0.142E+01 0.348E-03 -.293E-03 -.347E-03
-.358E+02 -.274E+01 0.695E+02 0.388E+02 0.704E+00 -.738E+02 -.298E+01 0.203E+01 0.428E+01 -.798E-03 -.604E-03 0.179E-04
0.283E+02 -.593E+02 -.435E+02 -.317E+02 0.635E+02 0.447E+02 0.344E+01 -.425E+01 -.123E+01 0.129E-02 0.736E-03 -.147E-02
-.696E+02 -.349E+02 -.119E+02 0.744E+02 0.371E+02 0.101E+02 -.486E+01 -.220E+01 0.183E+01 -.877E-03 0.857E-03 -.119E-03
-.204E+02 0.258E+02 -.702E+02 0.214E+02 -.288E+02 0.749E+02 -.964E+00 0.300E+01 -.474E+01 -.203E-03 0.196E-02 0.665E-03
-.635E+02 -.290E+02 0.322E+02 0.667E+02 0.333E+02 -.340E+02 -.320E+01 -.426E+01 0.183E+01 0.129E-02 0.198E-03 0.113E-02
-.296E+02 0.615E+02 0.454E+02 0.303E+02 -.660E+02 -.489E+02 -.673E+00 0.453E+01 0.348E+01 -.533E-04 -.176E-02 0.155E-02
-.470E+02 0.384E+02 -.491E+02 0.486E+02 -.399E+02 0.543E+02 -.161E+01 0.150E+01 -.522E+01 -.420E-03 0.458E-03 0.899E-03
0.189E+02 -.639E+02 -.400E+02 -.175E+02 0.687E+02 0.425E+02 -.141E+01 -.479E+01 -.249E+01 0.201E-02 -.184E-02 0.194E-02
0.416E+02 0.390E+02 -.553E+02 -.429E+02 -.428E+02 0.592E+02 0.132E+01 0.376E+01 -.396E+01 -.781E-03 -.177E-03 -.229E-02
0.684E+02 -.166E+02 0.271E+02 -.730E+02 0.175E+02 -.303E+02 0.459E+01 -.968E+00 0.318E+01 0.654E-03 0.101E-02 -.805E-04
0.222E+02 0.483E+02 0.142E+02 -.223E+02 -.483E+02 -.142E+02 0.611E-01 -.124E-01 0.257E-01 -.105E-02 -.281E-04 -.182E-02
-----------------------------------------------------------------------------------------------
-.117E+02 -.324E+02 -.116E+02 0.284E-13 -.924E-13 -.568E-13 0.117E+02 0.324E+02 0.116E+02 -.116E-01 0.269E-01 0.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10116 6.41304 4.84767 0.014368 -0.039884 -0.010464
5.72701 7.89492 4.51000 -0.007100 -0.014285 0.026604
5.49525 6.09396 6.40091 0.011922 0.000051 -0.005542
5.72736 5.23782 3.84752 -0.000058 0.039718 0.013316
3.50263 6.31211 4.53619 -0.008057 -0.008233 -0.016454
5.47291 8.63210 3.30957 0.018100 -0.015550 0.003980
6.06938 6.98078 7.36326 -0.010274 0.008532 -0.009213
7.11974 4.88091 3.88267 -0.010147 -0.013373 0.012404
2.47750 6.82770 5.38479 -0.015092 -0.032777 0.036821
5.77169 9.67359 3.48474 0.000542 0.040946 0.002379
4.40580 8.60490 3.03898 -0.018897 0.002925 -0.004225
6.06234 8.22541 2.47237 0.010213 -0.004298 -0.024301
5.38528 7.81153 7.60003 0.002273 -0.006773 0.003501
7.01999 7.40323 7.00252 -0.001214 0.000210 -0.010933
6.25532 6.40025 8.27725 -0.001050 -0.005727 0.011944
7.73593 5.72025 3.52609 0.002036 0.009822 -0.004313
7.24900 4.01989 3.21478 0.001649 -0.010246 -0.020413
7.43051 4.59805 4.90012 -0.000213 0.007433 0.002998
2.77220 7.77241 5.87182 -0.001892 0.019423 -0.005421
2.22077 6.09137 6.16418 0.008724 0.022216 -0.010773
1.58845 7.01620 4.76616 0.001276 -0.001140 -0.002059
4.79348 3.68723 3.71422 0.002891 0.001010 0.010164
-----------------------------------------------------------------------------------
total drift: -0.009332 0.018291 0.001056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0740123789 eV
energy without entropy= -116.0176473680 energy(sigma->0) = -116.05522404
d Force = 0.8881888E-04[-0.323E-04, 0.210E-03] d Energy = 0.9539793E-04-0.658E-05
d Force = 0.4850436E+00[ 0.488E+00, 0.482E+00] d Ewald = 0.4850438E+00-0.196E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1388419E-03 (-0.3894653E-02)
number of electron 57.0000162 magnetization
augmentation part 3.0700869 magnetization
free energy = -0.116074157401E+03 energy without entropy= -0.116017792563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3897274E-04 (-0.5283622E-04)
number of electron 57.0000162 magnetization
augmentation part 3.0702438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
1.4407
free energy = -0.116074196374E+03 energy without entropy= -0.116017831414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 245( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2555691E-05 (-0.1950431E-05)
number of electron 57.0000162 magnetization
augmentation part 3.0702438 magnetization
free energy = -0.116074193818E+03 energy without entropy= -0.116017828823E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5965 2 -79.7899 3 -79.7810 4 -80.2344 5 -79.7194
6 -58.8604 7 -58.9039 8 -58.9643 9 -58.9243 10 -41.0985
11 -41.1261 12 -41.1393 13 -41.1453 14 -41.1274 15 -41.1534
16 -41.3228 17 -41.2073 18 -41.1998 19 -41.2437 20 -41.0882
21 -41.1754 22 -39.1469
E-fermi : -2.9157 XC(G=0): -2.5379 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2200 2.00000
2 -24.4408 2.00000
3 -24.2694 2.00000
4 -24.2132 2.00000
5 -16.6932 2.00000
6 -16.1171 2.00000
7 -16.0085 2.00000
8 -15.8920 2.00000
9 -12.5882 2.00000
10 -11.3950 2.00000
11 -11.2267 2.00000
12 -11.1891 2.00000
13 -10.3563 2.00000
14 -10.2319 2.00000
15 -10.1130 2.00000
16 -10.0686 2.00000
17 -10.0213 2.00000
18 -9.7896 2.00000
19 -9.6950 2.00000
20 -9.6199 2.00000
21 -7.6061 2.00000
22 -7.1466 2.00000
23 -6.8209 2.00000
24 -6.6029 2.00000
25 -6.4770 2.00000
26 -6.2203 2.00000
27 -6.0305 2.00000
28 -5.7325 2.00000
29 -2.9115 0.96411
30 -0.2334 -0.00000
31 0.7008 -0.00000
32 0.8583 -0.00000
33 1.0052 -0.00000
34 1.0597 -0.00000
35 1.1927 -0.00000
36 1.2814 -0.00000
37 1.8558 -0.00000
38 1.8858 -0.00000
39 2.0626 -0.00000
40 2.1297 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2205 2.00000
2 -24.4412 2.00000
3 -24.2699 2.00000
4 -24.2137 2.00000
5 -16.6928 2.00000
6 -16.1170 2.00000
7 -16.0088 2.00000
8 -15.8937 2.00000
9 -12.5875 2.00000
10 -11.3948 2.00000
11 -11.2272 2.00000
12 -11.1887 2.00000
13 -10.3585 2.00000
14 -10.2326 2.00000
15 -10.1141 2.00000
16 -10.0682 2.00000
17 -10.0206 2.00000
18 -9.7900 2.00000
19 -9.6986 2.00000
20 -9.6204 2.00000
21 -7.6085 2.00000
22 -7.1440 2.00000
23 -6.8213 2.00000
24 -6.6036 2.00000
25 -6.4789 2.00000
26 -6.2209 2.00000
27 -6.0308 2.00000
28 -5.7355 2.00000
29 -2.9132 0.97896
30 0.0014 -0.00000
31 0.2318 -0.00000
32 0.7860 -0.00000
33 1.0841 -0.00000
34 1.3441 -0.00000
35 1.3768 -0.00000
36 1.4271 -0.00000
37 1.6100 -0.00000
38 1.6394 -0.00000
39 1.8243 -0.00000
40 2.1331 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2205 2.00000
2 -24.4412 2.00000
3 -24.2699 2.00000
4 -24.2137 2.00000
5 -16.6933 2.00000
6 -16.1175 2.00000
7 -16.0088 2.00000
8 -15.8922 2.00000
9 -12.5885 2.00000
10 -11.3958 2.00000
11 -11.2271 2.00000
12 -11.1895 2.00000
13 -10.3556 2.00000
14 -10.2315 2.00000
15 -10.1159 2.00000
16 -10.0693 2.00000
17 -10.0216 2.00000
18 -9.7909 2.00000
19 -9.6953 2.00000
20 -9.6205 2.00000
21 -7.6071 2.00000
22 -7.1477 2.00000
23 -6.8224 2.00000
24 -6.6039 2.00000
25 -6.4748 2.00000
26 -6.2185 2.00000
27 -6.0315 2.00000
28 -5.7333 2.00000
29 -2.9192 1.02929
30 -0.0860 -0.00000
31 0.3607 -0.00000
32 0.8597 -0.00000
33 0.9331 -0.00000
34 1.1842 -0.00000
35 1.2020 -0.00000
36 1.4575 -0.00000
37 1.5930 -0.00000
38 1.6994 -0.00000
39 2.0070 -0.00000
40 2.2774 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2204 2.00000
2 -24.4412 2.00000
3 -24.2699 2.00000
4 -24.2137 2.00000
5 -16.6932 2.00000
6 -16.1170 2.00000
7 -16.0094 2.00000
8 -15.8923 2.00000
9 -12.5878 2.00000
10 -11.3954 2.00000
11 -11.2289 2.00000
12 -11.1896 2.00000
13 -10.3566 2.00000
14 -10.2338 2.00000
15 -10.1106 2.00000
16 -10.0698 2.00000
17 -10.0218 2.00000
18 -9.7905 2.00000
19 -9.6951 2.00000
20 -9.6206 2.00000
21 -7.6068 2.00000
22 -7.1471 2.00000
23 -6.8221 2.00000
24 -6.6038 2.00000
25 -6.4782 2.00000
26 -6.2204 2.00000
27 -6.0319 2.00000
28 -5.7330 2.00000
29 -2.9115 0.96458
30 -0.0078 -0.00000
31 0.1319 -0.00000
32 0.8666 -0.00000
33 1.1778 -0.00000
34 1.2152 -0.00000
35 1.3456 -0.00000
36 1.4436 -0.00000
37 1.4942 -0.00000
38 1.7261 -0.00000
39 1.7974 -0.00000
40 2.1976 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2204 2.00000
2 -24.4412 2.00000
3 -24.2699 2.00000
4 -24.2137 2.00000
5 -16.6926 2.00000
6 -16.1171 2.00000
7 -16.0088 2.00000
8 -15.8937 2.00000
9 -12.5876 2.00000
10 -11.3950 2.00000
11 -11.2271 2.00000
12 -11.1885 2.00000
13 -10.3574 2.00000
14 -10.2315 2.00000
15 -10.1163 2.00000
16 -10.0681 2.00000
17 -10.0204 2.00000
18 -9.7905 2.00000
19 -9.6985 2.00000
20 -9.6204 2.00000
21 -7.6087 2.00000
22 -7.1446 2.00000
23 -6.8217 2.00000
24 -6.6035 2.00000
25 -6.4764 2.00000
26 -6.2181 2.00000
27 -6.0310 2.00000
28 -5.7352 2.00000
29 -2.9201 1.03715
30 0.1731 -0.00000
31 0.2928 -0.00000
32 0.5874 -0.00000
33 0.7947 -0.00000
34 1.1002 -0.00000
35 1.3180 -0.00000
36 1.4534 -0.00000
37 1.5785 -0.00000
38 1.8454 -0.00000
39 1.9767 -0.00000
40 2.1428 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2204 2.00000
2 -24.4411 2.00000
3 -24.2699 2.00000
4 -24.2137 2.00000
5 -16.6931 2.00000
6 -16.1171 2.00000
7 -16.0095 2.00000
8 -15.8923 2.00000
9 -12.5879 2.00000
10 -11.3956 2.00000
11 -11.2287 2.00000
12 -11.1895 2.00000
13 -10.3554 2.00000
14 -10.2328 2.00000
15 -10.1132 2.00000
16 -10.0696 2.00000
17 -10.0216 2.00000
18 -9.7913 2.00000
19 -9.6949 2.00000
20 -9.6204 2.00000
21 -7.6072 2.00000
22 -7.1474 2.00000
23 -6.8225 2.00000
24 -6.6039 2.00000
25 -6.4753 2.00000
26 -6.2174 2.00000
27 -6.0317 2.00000
28 -5.7328 2.00000
29 -2.9186 1.02435
30 0.1302 -0.00000
31 0.2452 -0.00000
32 0.6172 -0.00000
33 0.7259 -0.00000
34 1.0748 -0.00000
35 1.4177 -0.00000
36 1.5181 -0.00000
37 1.7381 -0.00000
38 1.7801 -0.00000
39 1.9360 -0.00000
40 2.1379 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2205 2.00000
2 -24.4412 2.00000
3 -24.2698 2.00000
4 -24.2137 2.00000
5 -16.6925 2.00000
6 -16.1165 2.00000
7 -16.0095 2.00000
8 -15.8937 2.00000
9 -12.5868 2.00000
10 -11.3943 2.00000
11 -11.2288 2.00000
12 -11.1889 2.00000
13 -10.3583 2.00000
14 -10.2337 2.00000
15 -10.1113 2.00000
16 -10.0687 2.00000
17 -10.0207 2.00000
18 -9.7903 2.00000
19 -9.6983 2.00000
20 -9.6205 2.00000
21 -7.6084 2.00000
22 -7.1437 2.00000
23 -6.8212 2.00000
24 -6.6039 2.00000
25 -6.4793 2.00000
26 -6.2202 2.00000
27 -6.0310 2.00000
28 -5.7349 2.00000
29 -2.9126 0.97350
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31 0.2874 -0.00000
32 0.4803 -0.00000
33 0.6805 -0.00000
34 1.1015 -0.00000
35 1.4113 -0.00000
36 1.6378 -0.00000
37 1.7577 -0.00000
38 1.8227 -0.00000
39 1.9845 -0.00000
40 2.1689 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4409 2.00000
3 -24.2695 2.00000
4 -24.2133 2.00000
5 -16.6923 2.00000
6 -16.1166 2.00000
7 -16.0093 2.00000
8 -15.8936 2.00000
9 -12.5866 2.00000
10 -11.3943 2.00000
11 -11.2283 2.00000
12 -11.1884 2.00000
13 -10.3569 2.00000
14 -10.2325 2.00000
15 -10.1132 2.00000
16 -10.0682 2.00000
17 -10.0201 2.00000
18 -9.7906 2.00000
19 -9.6977 2.00000
20 -9.6201 2.00000
21 -7.6085 2.00000
22 -7.1435 2.00000
23 -6.8213 2.00000
24 -6.6031 2.00000
25 -6.4758 2.00000
26 -6.2164 2.00000
27 -6.0304 2.00000
28 -5.7336 2.00000
29 -2.9190 1.02806
30 0.3962 -0.00000
31 0.4070 -0.00000
32 0.4980 -0.00000
33 0.6968 -0.00000
34 0.9043 -0.00000
35 0.9660 -0.00000
36 1.2179 -0.00000
37 1.3575 -0.00000
38 2.0845 -0.00000
39 2.2635 -0.00000
40 2.2961 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.884 -6.848 0.010 0.103 -0.097 -0.010 -0.043 0.036
-6.848 3.824 0.034 -0.049 0.058 -0.003 0.022 -0.020
0.010 0.034 5.799 0.034 0.241 -1.900 -0.022 -0.107
0.103 -0.049 0.034 5.903 0.340 -0.022 -1.939 -0.145
-0.097 0.058 0.241 0.340 5.934 -0.107 -0.145 -1.930
-0.010 -0.003 -1.900 -0.022 -0.107 0.647 0.010 0.043
-0.043 0.022 -0.022 -1.939 -0.145 0.010 0.662 0.057
0.036 -0.020 -0.107 -0.145 -1.930 0.043 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.20155 343.62769 618.67564 -176.33043 64.35417 -49.81350
Hartree 1512.04678 1162.11828 1346.10177 -127.64079 37.65972 -48.54823
E(xc) -233.50952 -233.65411 -233.59403 -0.00206 0.14240 0.04146
Local -2959.16560 -2136.26780 -2584.64811 299.65766 -96.74189 100.24373
n-local -115.61811 -119.87339 -117.58567 -1.25695 0.59022 0.05705
augment 21.72422 22.83869 22.08937 0.32856 -0.38938 -0.10937
Kinetic 928.42684 945.03316 933.08112 5.22119 -5.58870 -1.88835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6463238 -3.9299509 -3.6323899 -0.0228200 0.0265354 -0.0172044
in kB -5.8420574 -6.2964782 -5.8197327 -0.0365617 0.0425144 -0.0275645
external PRESSURE = -5.9860894 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.186E+02 0.251E+01 -.125E+02 -.165E+02 -.143E+01 0.288E+00 -.217E+01 -.108E+01 0.238E-04 -.725E-03 -.157E-02
-.128E+03 -.196E+03 -.427E+02 0.147E+03 0.207E+03 0.682E+02 -.195E+02 -.110E+02 -.255E+02 -.503E-02 -.214E-02 -.664E-02
0.807E+00 0.165E+03 -.190E+03 -.813E+01 -.197E+03 0.197E+03 0.734E+01 0.316E+02 -.710E+01 0.210E-02 0.843E-02 0.421E-02
0.373E+02 0.171E+03 0.175E+03 -.603E+02 -.183E+03 -.196E+03 0.229E+02 0.116E+02 0.209E+02 0.423E-02 0.245E-02 -.642E-02
0.190E+03 0.902E+02 0.139E+03 -.196E+03 -.108E+03 -.169E+03 0.652E+01 0.173E+02 0.301E+02 0.481E-04 -.973E-02 0.246E-02
0.113E+01 -.157E+03 0.159E+03 -.229E+01 0.161E+03 -.165E+03 0.118E+01 -.399E+01 0.564E+01 0.233E-03 -.950E-03 -.468E-02
-.830E+02 -.822E+02 -.186E+03 0.859E+02 0.865E+02 0.190E+03 -.294E+01 -.424E+01 -.485E+01 0.931E-03 0.440E-02 -.496E-03
-.189E+03 0.104E+03 0.476E+02 0.196E+03 -.107E+03 -.476E+02 -.699E+01 0.235E+01 -.298E-01 -.784E-03 -.108E-02 0.340E-02
0.190E+03 -.493E+02 -.847E+02 -.196E+03 0.514E+02 0.887E+02 0.525E+01 -.208E+01 -.397E+01 0.121E-02 -.275E-02 0.123E-04
-.179E+02 -.758E+02 0.811E+01 0.194E+02 0.812E+02 -.721E+01 -.153E+01 -.544E+01 -.897E+00 0.461E-03 -.454E-03 -.104E-02
0.606E+02 -.279E+02 0.416E+02 -.661E+02 0.278E+02 -.430E+02 0.545E+01 0.100E+00 0.142E+01 0.522E-03 0.772E-04 -.595E-03
-.358E+02 -.279E+01 0.694E+02 0.388E+02 0.770E+00 -.737E+02 -.298E+01 0.202E+01 0.427E+01 -.482E-03 -.496E-03 -.200E-03
0.283E+02 -.592E+02 -.435E+02 -.317E+02 0.634E+02 0.447E+02 0.344E+01 -.425E+01 -.124E+01 0.750E-03 0.531E-03 -.597E-03
-.695E+02 -.349E+02 -.119E+02 0.744E+02 0.371E+02 0.101E+02 -.486E+01 -.221E+01 0.183E+01 -.249E-03 0.285E-03 0.120E-03
-.205E+02 0.258E+02 -.702E+02 0.214E+02 -.288E+02 0.749E+02 -.966E+00 0.300E+01 -.474E+01 -.336E-04 0.113E-02 0.422E-03
-.635E+02 -.290E+02 0.322E+02 0.667E+02 0.333E+02 -.340E+02 -.319E+01 -.426E+01 0.183E+01 0.328E-03 -.426E-03 0.671E-03
-.296E+02 0.614E+02 0.455E+02 0.303E+02 -.660E+02 -.490E+02 -.673E+00 0.452E+01 0.348E+01 -.258E-03 -.482E-03 0.108E-02
-.471E+02 0.384E+02 -.491E+02 0.487E+02 -.399E+02 0.543E+02 -.161E+01 0.150E+01 -.522E+01 -.399E-03 0.425E-03 0.230E-03
0.190E+02 -.640E+02 -.399E+02 -.176E+02 0.688E+02 0.424E+02 -.140E+01 -.480E+01 -.247E+01 0.105E-02 -.121E-02 0.128E-02
0.415E+02 0.390E+02 -.554E+02 -.428E+02 -.427E+02 0.593E+02 0.131E+01 0.375E+01 -.397E+01 -.889E-03 -.828E-03 -.760E-03
0.684E+02 -.164E+02 0.271E+02 -.730E+02 0.173E+02 -.303E+02 0.460E+01 -.950E+00 0.318E+01 0.128E-03 0.827E-03 -.178E-03
0.222E+02 0.483E+02 0.141E+02 -.222E+02 -.483E+02 -.141E+02 0.609E-01 -.122E-01 0.256E-01 -.973E-04 0.551E-03 -.144E-02
-----------------------------------------------------------------------------------------------
-.117E+02 -.324E+02 -.116E+02 -.131E-12 0.213E-13 -.128E-12 0.117E+02 0.325E+02 0.116E+02 0.380E-02 -.215E-02 -.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10151 6.41279 4.84753 0.006352 -0.034565 -0.008604
5.72757 7.89489 4.51046 -0.009120 -0.012234 0.015756
5.49521 6.09344 6.40070 0.015364 0.003980 0.001795
5.72710 5.23752 3.84759 0.007782 0.033418 0.007894
3.50277 6.31291 4.53588 -0.005237 -0.005654 -0.012627
5.47293 8.63219 3.30996 0.014397 -0.009183 -0.006361
6.06935 6.98006 7.36349 -0.012033 0.007173 -0.006788
7.11991 4.88128 3.88162 -0.013830 -0.015722 0.008977
2.47751 6.82822 5.38459 -0.019527 -0.037258 0.033424
5.77077 9.67432 3.48544 -0.001416 0.030024 0.001544
4.40536 8.60462 3.03874 -0.002148 0.000456 0.002479
6.06303 8.22629 2.47215 0.001792 0.000582 -0.010283
5.38483 7.81041 7.60138 0.006002 -0.011803 0.000373
7.01984 7.40316 7.00281 -0.005837 -0.001148 -0.010343
6.25579 6.39883 8.27707 -0.001344 -0.003851 0.009356
7.73539 5.72136 3.52534 0.001092 0.008460 -0.003479
7.24918 4.02073 3.21284 0.000941 -0.005775 -0.017229
7.43118 4.59768 4.89870 0.000291 0.007860 0.002987
2.77020 7.77464 5.86940 0.001612 0.020568 -0.005712
2.22264 6.09301 6.16574 0.010714 0.024083 -0.013065
1.58762 7.01343 4.76610 0.001553 -0.000621 -0.000243
4.79403 3.68586 3.71832 0.002600 0.001212 0.010149
-----------------------------------------------------------------------------------
total drift: -0.004693 0.015966 -0.002373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0741938181 eV
energy without entropy= -116.0178288229 energy(sigma->0) = -116.05540549
d Force = 0.1777838E-03[ 0.156E-03, 0.199E-03] d Energy = 0.1814392E-03-0.366E-05
d Force = 0.3594043E+00[ 0.361E+00, 0.358E+00] d Ewald = 0.3594044E+00-0.720E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000181 1 .order -0.000178 -0.000199 -0.000156
(g-gl).g = 0.794E-03 g.g = 0.685E-03 gl.gl = 0.852E-03
g(Force) = 0.685E-03 g(Stress)= 0.000E+00 ortho =-0.800E-04
gamma = 0.93270
trial = 0.32624
opt step = 1.30498 (harmonic = 1.51377) maximal distance =0.01638345
next E = -116.074475 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1218724E-03 (-0.3545956E-01)
number of electron 57.0000147 magnetization
augmentation part 3.0688825 magnetization
free energy = -0.116074074501E+03 energy without entropy= -0.116017709972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3845907E-03 (-0.5024527E-03)
number of electron 57.0000147 magnetization
augmentation part 3.0694013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
1.3621
free energy = -0.116074459092E+03 energy without entropy= -0.116018094265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.3153303E-04 (-0.1813222E-04)
number of electron 57.0000147 magnetization
augmentation part 3.0691922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7062
0.9408 2.4717
free energy = -0.116074427559E+03 energy without entropy= -0.116018062711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 246( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3930450E-05 (-0.8352121E-05)
number of electron 57.0000147 magnetization
augmentation part 3.0691922 magnetization
free energy = -0.116074431489E+03 energy without entropy= -0.116018066656E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5948 2 -79.7865 3 -79.7769 4 -80.2367 5 -79.7180
6 -58.8697 7 -58.9076 8 -58.9709 9 -58.9223 10 -41.0884
11 -41.1121 12 -41.1285 13 -41.1424 14 -41.1271 15 -41.1489
16 -41.3250 17 -41.2066 18 -41.2066 19 -41.2404 20 -41.0860
21 -41.1698 22 -39.1501
E-fermi : -2.9197 XC(G=0): -2.5374 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2176 2.00000
2 -24.4393 2.00000
3 -24.2639 2.00000
4 -24.2065 2.00000
5 -16.6916 2.00000
6 -16.1144 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2644 2.00000
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24 -6.6018 2.00000
25 -6.4836 2.00000
26 -6.2195 2.00000
27 -6.0281 2.00000
28 -5.7358 2.00000
29 -2.9172 0.97889
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31 0.2331 -0.00000
32 0.7851 -0.00000
33 1.0825 -0.00000
34 1.3437 -0.00000
35 1.3768 -0.00000
36 1.4264 -0.00000
37 1.6113 -0.00000
38 1.6392 -0.00000
39 1.8265 -0.00000
40 2.1272 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4397 2.00000
3 -24.2643 2.00000
4 -24.2070 2.00000
5 -16.6917 2.00000
6 -16.1148 2.00000
7 -16.0028 2.00000
8 -15.8924 2.00000
9 -12.5859 2.00000
10 -11.3935 2.00000
11 -11.2233 2.00000
12 -11.1872 2.00000
13 -10.3554 2.00000
14 -10.2280 2.00000
15 -10.1101 2.00000
16 -10.0655 2.00000
17 -10.0190 2.00000
18 -9.7842 2.00000
19 -9.6923 2.00000
20 -9.6136 2.00000
21 -7.6102 2.00000
22 -7.1477 2.00000
23 -6.8212 2.00000
24 -6.6020 2.00000
25 -6.4794 2.00000
26 -6.2171 2.00000
27 -6.0289 2.00000
28 -5.7336 2.00000
29 -2.9232 1.02940
30 -0.0853 -0.00000
31 0.3599 -0.00000
32 0.8596 -0.00000
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38 1.6998 -0.00000
39 2.0065 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4397 2.00000
3 -24.2644 2.00000
4 -24.2070 2.00000
5 -16.6916 2.00000
6 -16.1143 2.00000
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24 -6.6019 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4397 2.00000
3 -24.2644 2.00000
4 -24.2069 2.00000
5 -16.6910 2.00000
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29 -2.9241 1.03715
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35 1.3177 -0.00000
36 1.4524 -0.00000
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38 1.8453 -0.00000
39 1.9796 -0.00000
40 2.1425 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2180 2.00000
2 -24.4396 2.00000
3 -24.2644 2.00000
4 -24.2070 2.00000
5 -16.6915 2.00000
6 -16.1144 2.00000
7 -16.0034 2.00000
8 -15.8925 2.00000
9 -12.5853 2.00000
10 -11.3934 2.00000
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14 -10.2293 2.00000
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23 -6.8213 2.00000
24 -6.6020 2.00000
25 -6.4799 2.00000
26 -6.2160 2.00000
27 -6.0291 2.00000
28 -5.7332 2.00000
29 -2.9226 1.02448
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35 1.4170 -0.00000
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39 1.9368 -0.00000
40 2.1366 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4397 2.00000
3 -24.2643 2.00000
4 -24.2070 2.00000
5 -16.6909 2.00000
6 -16.1138 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4393 2.00000
3 -24.2640 2.00000
4 -24.2066 2.00000
5 -16.6906 2.00000
6 -16.1139 2.00000
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22 -7.1434 2.00000
23 -6.8201 2.00000
24 -6.6013 2.00000
25 -6.4804 2.00000
26 -6.2150 2.00000
27 -6.0278 2.00000
28 -5.7339 2.00000
29 -2.9230 1.02804
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36 1.2166 -0.00000
37 1.3560 -0.00000
38 2.0820 -0.00000
39 2.2607 -0.00000
40 2.2958 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.885 -6.849 0.000 0.104 -0.093 -0.006 -0.044 0.034
-6.849 3.824 0.040 -0.049 0.056 -0.006 0.022 -0.019
0.000 0.040 5.801 0.040 0.232 -1.901 -0.024 -0.103
0.104 -0.049 0.040 5.909 0.339 -0.024 -1.941 -0.145
-0.093 0.056 0.232 0.339 5.929 -0.103 -0.144 -1.928
-0.006 -0.006 -1.901 -0.024 -0.103 0.647 0.011 0.041
-0.044 0.022 -0.024 -1.941 -0.144 0.011 0.663 0.057
0.034 -0.019 -0.103 -0.145 -1.928 0.041 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.50459 343.52448 618.37709 -176.66557 63.97652 -50.48336
Hartree 1511.69130 1161.98096 1345.60170 -127.78441 37.24943 -48.93217
E(xc) -233.48180 -233.62560 -233.56610 -0.00150 0.14026 0.03990
Local -2958.20804 -2136.06367 -2583.84126 300.12607 -95.95923 101.25370
n-local -115.56694 -119.80781 -117.51618 -1.27652 0.60847 0.04276
augment 21.72132 22.83381 22.08332 0.32990 -0.38967 -0.10597
Kinetic 928.28751 944.86637 932.88102 5.25955 -5.60856 -1.83052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8045264 -4.0439223 -3.7328846 -0.0124763 0.0172243 -0.0156515
in kB -6.0955260 -6.4790807 -5.9807430 -0.0199893 0.0275963 -0.0250764
external PRESSURE = -6.1851166 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.186E+02 0.260E+01 -.125E+02 -.164E+02 -.151E+01 0.248E+00 -.213E+01 -.109E+01 0.519E-02 -.333E-02 0.746E-03
-.128E+03 -.196E+03 -.428E+02 0.148E+03 0.207E+03 0.683E+02 -.196E+02 -.110E+02 -.255E+02 0.132E-01 -.944E-02 0.197E-01
0.853E+00 0.165E+03 -.190E+03 -.818E+01 -.197E+03 0.197E+03 0.735E+01 0.316E+02 -.709E+01 -.743E-03 -.155E-01 -.650E-02
0.375E+02 0.171E+03 0.175E+03 -.604E+02 -.183E+03 -.195E+03 0.230E+02 0.117E+02 0.208E+02 -.877E-02 -.346E-02 -.463E-02
0.190E+03 0.897E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.651E+01 0.172E+02 0.301E+02 0.383E-02 0.102E-01 -.101E-01
0.120E+01 -.157E+03 0.159E+03 -.237E+01 0.161E+03 -.165E+03 0.118E+01 -.397E+01 0.562E+01 0.181E-02 0.543E-04 0.362E-02
-.829E+02 -.820E+02 -.185E+03 0.858E+02 0.863E+02 0.190E+03 -.294E+01 -.423E+01 -.485E+01 -.117E-02 -.109E-01 0.383E-03
-.189E+03 0.104E+03 0.481E+02 0.196E+03 -.106E+03 -.480E+02 -.701E+01 0.233E+01 -.136E-01 -.260E-02 0.402E-02 -.901E-02
0.190E+03 -.493E+02 -.847E+02 -.195E+03 0.514E+02 0.887E+02 0.524E+01 -.209E+01 -.397E+01 -.345E-02 0.415E-02 -.718E-03
-.177E+02 -.757E+02 0.804E+01 0.192E+02 0.811E+02 -.715E+01 -.151E+01 -.543E+01 -.898E+00 0.109E-02 0.335E-02 0.602E-03
0.605E+02 -.278E+02 0.416E+02 -.658E+02 0.277E+02 -.430E+02 0.542E+01 0.104E+00 0.142E+01 -.362E-02 0.924E-04 -.905E-03
-.359E+02 -.295E+01 0.693E+02 0.388E+02 0.966E+00 -.735E+02 -.297E+01 0.200E+01 0.426E+01 0.251E-02 -.189E-02 -.302E-02
0.283E+02 -.590E+02 -.436E+02 -.318E+02 0.632E+02 0.449E+02 0.344E+01 -.423E+01 -.125E+01 -.102E-02 -.676E-04 0.806E-03
-.695E+02 -.350E+02 -.120E+02 0.743E+02 0.372E+02 0.101E+02 -.485E+01 -.221E+01 0.182E+01 0.132E-02 -.863E-03 -.323E-03
-.205E+02 0.260E+02 -.701E+02 0.215E+02 -.290E+02 0.748E+02 -.972E+00 0.301E+01 -.473E+01 -.521E-04 -.144E-02 0.746E-03
-.634E+02 -.291E+02 0.322E+02 0.665E+02 0.334E+02 -.340E+02 -.318E+01 -.427E+01 0.183E+01 -.338E-04 0.733E-04 -.141E-02
-.296E+02 0.613E+02 0.456E+02 0.302E+02 -.658E+02 -.491E+02 -.672E+00 0.450E+01 0.349E+01 -.965E-04 0.351E-03 -.185E-02
-.471E+02 0.384E+02 -.490E+02 0.488E+02 -.400E+02 0.542E+02 -.162E+01 0.151E+01 -.522E+01 0.290E-03 0.413E-03 0.312E-03
0.192E+02 -.642E+02 -.395E+02 -.178E+02 0.691E+02 0.419E+02 -.136E+01 -.482E+01 -.244E+01 -.308E-03 0.258E-03 0.815E-04
0.413E+02 0.387E+02 -.557E+02 -.426E+02 -.424E+02 0.596E+02 0.128E+01 0.373E+01 -.400E+01 -.733E-03 0.637E-06 0.353E-03
0.685E+02 -.158E+02 0.270E+02 -.731E+02 0.167E+02 -.302E+02 0.461E+01 -.898E+00 0.318E+01 -.347E-03 0.515E-03 -.293E-03
0.221E+02 0.484E+02 0.138E+02 -.222E+02 -.483E+02 -.138E+02 0.607E-01 -.118E-01 0.256E-01 0.350E-03 0.106E-02 -.161E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.324E+02 -.115E+02 -.107E-13 -.284E-13 0.137E-12 0.116E+02 0.325E+02 0.115E+02 0.661E-02 -.224E-01 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10256 6.41204 4.84711 -0.024384 -0.004978 0.002424
5.72926 7.89481 4.51184 -0.020778 -0.007739 -0.021219
5.49508 6.09189 6.40008 0.027717 0.019535 0.026618
5.72631 5.23662 3.84781 0.034937 0.019435 -0.011398
3.50322 6.31532 4.53494 0.003119 -0.008327 0.001270
5.47299 8.63249 3.31115 0.002755 0.005702 -0.039709
6.06925 6.97789 7.36415 -0.016818 0.010922 -0.002822
7.12041 4.88241 3.87847 -0.026505 -0.024614 0.001283
2.47754 6.82978 5.38398 -0.032978 -0.051019 0.022937
5.76798 9.67649 3.48755 -0.007652 -0.009100 -0.003169
4.40406 8.60377 3.03803 0.054135 -0.006864 0.023124
6.06510 8.22892 2.47150 -0.025129 0.016106 0.033809
5.38348 7.80705 7.60544 0.018365 -0.025954 -0.010221
7.01937 7.40292 7.00367 -0.019678 -0.004735 -0.008920
6.25721 6.39460 8.27652 -0.001531 0.003079 0.000613
7.73377 5.72469 3.52309 -0.002646 0.001367 0.000735
7.24971 4.02326 3.20702 -0.000908 0.009165 -0.005283
7.43318 4.59660 4.89444 0.002059 0.009490 0.001180
2.76420 7.78131 5.86213 0.012651 0.020679 -0.008054
2.22825 6.09793 6.17043 0.016240 0.026813 -0.018551
1.58511 7.00510 4.76590 0.004623 0.000014 0.005910
4.79570 3.68177 3.73061 0.002405 0.001022 0.009443
-----------------------------------------------------------------------------------
total drift: -0.009920 0.014840 -0.001073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0744314894 eV
energy without entropy= -116.0180666557 energy(sigma->0) = -116.05564321
d Force = 0.1774786E-03[-0.114E-03, 0.469E-03] d Energy = 0.2376714E-03-0.602E-04
d Force = 0.1098718E+01[ 0.111E+01, 0.108E+01] d Ewald = 0.1098723E+01-0.533E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1796356E-03 (-0.4661460E-02)
number of electron 57.0000141 magnetization
augmentation part 3.0691994 magnetization
free energy = -0.116074607195E+03 energy without entropy= -0.116018242349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4905643E-04 (-0.6298481E-04)
number of electron 57.0000141 magnetization
augmentation part 3.0692797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
1.5174
free energy = -0.116074656251E+03 energy without entropy= -0.116018291415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 247( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.3787195E-05 (-0.2441796E-05)
number of electron 57.0000141 magnetization
augmentation part 3.0692797 magnetization
free energy = -0.116074652464E+03 energy without entropy= -0.116018287633E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5952 2 -79.7861 3 -79.7784 4 -80.2392 5 -79.7167
6 -58.8639 7 -58.9039 8 -58.9709 9 -58.9228 10 -41.0856
11 -41.1125 12 -41.1313 13 -41.1442 14 -41.1241 15 -41.1467
16 -41.3219 17 -41.2089 18 -41.2045 19 -41.2333 20 -41.0965
21 -41.1711 22 -39.1512
E-fermi : -2.9222 XC(G=0): -2.5387 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2177 2.00000
2 -24.4413 2.00000
3 -24.2623 2.00000
4 -24.2035 2.00000
5 -16.6918 2.00000
6 -16.1135 2.00000
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38 1.8860 -0.00000
39 2.0580 -0.00000
40 2.1272 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4417 2.00000
3 -24.2628 2.00000
4 -24.2040 2.00000
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25 -6.4839 2.00000
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29 -2.9197 0.97888
30 0.0004 -0.00000
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33 1.0826 -0.00000
34 1.3432 -0.00000
35 1.3771 -0.00000
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37 1.6106 -0.00000
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39 1.8256 -0.00000
40 2.1249 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2182 2.00000
2 -24.4417 2.00000
3 -24.2627 2.00000
4 -24.2040 2.00000
5 -16.6919 2.00000
6 -16.1139 2.00000
7 -16.0011 2.00000
8 -15.8935 2.00000
9 -12.5852 2.00000
10 -11.3932 2.00000
11 -11.2220 2.00000
12 -11.1866 2.00000
13 -10.3555 2.00000
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15 -10.1077 2.00000
16 -10.0672 2.00000
17 -10.0194 2.00000
18 -9.7841 2.00000
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20 -9.6113 2.00000
21 -7.6089 2.00000
22 -7.1469 2.00000
23 -6.8215 2.00000
24 -6.5998 2.00000
25 -6.4796 2.00000
26 -6.2182 2.00000
27 -6.0276 2.00000
28 -5.7347 2.00000
29 -2.9257 1.02943
30 -0.0853 -0.00000
31 0.3589 -0.00000
32 0.8597 -0.00000
33 0.9321 -0.00000
34 1.1817 -0.00000
35 1.2022 -0.00000
36 1.4558 -0.00000
37 1.5914 -0.00000
38 1.6992 -0.00000
39 2.0052 -0.00000
40 2.2766 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4417 2.00000
3 -24.2627 2.00000
4 -24.2040 2.00000
5 -16.6918 2.00000
6 -16.1134 2.00000
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10 -11.3928 2.00000
11 -11.2237 2.00000
12 -11.1867 2.00000
13 -10.3564 2.00000
14 -10.2304 2.00000
15 -10.1025 2.00000
16 -10.0676 2.00000
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20 -9.6114 2.00000
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22 -7.1464 2.00000
23 -6.8212 2.00000
24 -6.5997 2.00000
25 -6.4832 2.00000
26 -6.2202 2.00000
27 -6.0280 2.00000
28 -5.7345 2.00000
29 -2.9180 0.96459
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31 0.1291 -0.00000
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34 1.2140 -0.00000
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36 1.4434 -0.00000
37 1.4939 -0.00000
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40 2.1978 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4417 2.00000
3 -24.2628 2.00000
4 -24.2039 2.00000
5 -16.6912 2.00000
6 -16.1135 2.00000
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10 -11.3925 2.00000
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26 -6.2178 2.00000
27 -6.0270 2.00000
28 -5.7365 2.00000
29 -2.9266 1.03713
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35 1.3170 -0.00000
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40 2.1426 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4416 2.00000
3 -24.2627 2.00000
4 -24.2040 2.00000
5 -16.6917 2.00000
6 -16.1135 2.00000
7 -16.0017 2.00000
8 -15.8936 2.00000
9 -12.5846 2.00000
10 -11.3931 2.00000
11 -11.2236 2.00000
12 -11.1866 2.00000
13 -10.3553 2.00000
14 -10.2294 2.00000
15 -10.1050 2.00000
16 -10.0675 2.00000
17 -10.0194 2.00000
18 -9.7845 2.00000
19 -9.6919 2.00000
20 -9.6112 2.00000
21 -7.6090 2.00000
22 -7.1466 2.00000
23 -6.8217 2.00000
24 -6.5998 2.00000
25 -6.4801 2.00000
26 -6.2171 2.00000
27 -6.0278 2.00000
28 -5.7343 2.00000
29 -2.9251 1.02452
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31 0.2443 -0.00000
32 0.6185 -0.00000
33 0.7192 -0.00000
34 1.0752 -0.00000
35 1.4168 -0.00000
36 1.5180 -0.00000
37 1.7366 -0.00000
38 1.7792 -0.00000
39 1.9368 -0.00000
40 2.1353 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2182 2.00000
2 -24.4416 2.00000
3 -24.2627 2.00000
4 -24.2040 2.00000
5 -16.6911 2.00000
6 -16.1129 2.00000
7 -16.0017 2.00000
8 -15.8950 2.00000
9 -12.5835 2.00000
10 -11.3918 2.00000
11 -11.2237 2.00000
12 -11.1860 2.00000
13 -10.3581 2.00000
14 -10.2303 2.00000
15 -10.1032 2.00000
16 -10.0665 2.00000
17 -10.0185 2.00000
18 -9.7836 2.00000
19 -9.6954 2.00000
20 -9.6113 2.00000
21 -7.6102 2.00000
22 -7.1429 2.00000
23 -6.8204 2.00000
24 -6.5998 2.00000
25 -6.4843 2.00000
26 -6.2200 2.00000
27 -6.0271 2.00000
28 -5.7363 2.00000
29 -2.9190 0.97335
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35 1.4100 -0.00000
36 1.6389 -0.00000
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38 1.8209 -0.00000
39 1.9830 -0.00000
40 2.1664 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2178 2.00000
2 -24.4413 2.00000
3 -24.2623 2.00000
4 -24.2036 2.00000
5 -16.6908 2.00000
6 -16.1130 2.00000
7 -16.0016 2.00000
8 -15.8948 2.00000
9 -12.5833 2.00000
10 -11.3918 2.00000
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13 -10.3567 2.00000
14 -10.2291 2.00000
15 -10.1050 2.00000
16 -10.0661 2.00000
17 -10.0179 2.00000
18 -9.7838 2.00000
19 -9.6947 2.00000
20 -9.6110 2.00000
21 -7.6103 2.00000
22 -7.1427 2.00000
23 -6.8205 2.00000
24 -6.5990 2.00000
25 -6.4806 2.00000
26 -6.2162 2.00000
27 -6.0265 2.00000
28 -5.7350 2.00000
29 -2.9255 1.02801
30 0.3958 -0.00000
31 0.4055 -0.00000
32 0.4995 -0.00000
33 0.6965 -0.00000
34 0.9037 -0.00000
35 0.9667 -0.00000
36 1.2154 -0.00000
37 1.3534 -0.00000
38 2.0817 -0.00000
39 2.2603 -0.00000
40 2.2955 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.886 -6.849 -0.002 0.101 -0.094 -0.005 -0.042 0.034
-6.849 3.824 0.041 -0.048 0.056 -0.006 0.021 -0.019
-0.002 0.041 5.800 0.042 0.229 -1.901 -0.025 -0.102
0.101 -0.048 0.042 5.907 0.339 -0.025 -1.941 -0.145
-0.094 0.056 0.229 0.339 5.930 -0.102 -0.144 -1.929
-0.005 -0.006 -1.901 -0.025 -0.102 0.647 0.011 0.041
-0.042 0.021 -0.025 -1.941 -0.144 0.011 0.662 0.057
0.034 -0.019 -0.102 -0.145 -1.929 0.041 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.39092 343.34158 618.45090 -176.88038 63.82649 -50.81571
Hartree 1511.51374 1161.91747 1345.65747 -127.85614 37.07692 -49.12579
E(xc) -233.48151 -233.62446 -233.56469 -0.00161 0.13965 0.03924
Local -2957.89588 -2135.83538 -2583.94656 300.37857 -95.63913 101.74958
n-local -115.56817 -119.81549 -117.52661 -1.28200 0.61341 0.03624
augment 21.72483 22.83838 22.08543 0.33114 -0.38904 -0.10407
Kinetic 928.29855 944.87530 932.85217 5.29066 -5.60824 -1.79656
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7699837 -4.0550598 -3.7443558 -0.0197583 0.0200581 -0.0170674
in kB -6.0401823 -6.4969249 -5.9991220 -0.0316563 0.0321367 -0.0273450
external PRESSURE = -6.1787431 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.186E+02 0.254E+01 -.125E+02 -.165E+02 -.145E+01 0.259E+00 -.213E+01 -.108E+01 -.372E-03 -.420E-02 -.221E-02
-.128E+03 -.196E+03 -.428E+02 0.148E+03 0.207E+03 0.683E+02 -.196E+02 -.110E+02 -.255E+02 -.444E-02 -.179E-02 -.810E-02
0.868E+00 0.165E+03 -.189E+03 -.818E+01 -.197E+03 0.197E+03 0.734E+01 0.316E+02 -.707E+01 -.528E-02 0.180E-02 -.389E-03
0.376E+02 0.171E+03 0.175E+03 -.605E+02 -.183E+03 -.195E+03 0.230E+02 0.117E+02 0.208E+02 -.314E-02 -.168E-02 -.606E-02
0.190E+03 0.895E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.653E+01 0.172E+02 0.301E+02 -.312E-02 -.135E-01 0.178E-02
0.117E+01 -.157E+03 0.159E+03 -.234E+01 0.161E+03 -.165E+03 0.118E+01 -.396E+01 0.563E+01 0.149E-03 -.983E-03 -.444E-02
-.829E+02 -.820E+02 -.186E+03 0.858E+02 0.863E+02 0.190E+03 -.293E+01 -.425E+01 -.485E+01 0.182E-03 0.116E-02 -.247E-03
-.189E+03 0.104E+03 0.482E+02 0.196E+03 -.106E+03 -.482E+02 -.700E+01 0.234E+01 -.165E-01 -.220E-02 -.122E-02 0.214E-02
0.190E+03 -.493E+02 -.847E+02 -.195E+03 0.513E+02 0.887E+02 0.525E+01 -.206E+01 -.399E+01 0.942E-03 -.196E-02 0.321E-03
-.176E+02 -.757E+02 0.800E+01 0.191E+02 0.811E+02 -.710E+01 -.150E+01 -.543E+01 -.902E+00 0.385E-03 -.204E-03 -.128E-02
0.605E+02 -.278E+02 0.416E+02 -.658E+02 0.277E+02 -.430E+02 0.542E+01 0.106E+00 0.142E+01 -.706E-04 0.596E-04 -.947E-03
-.359E+02 -.299E+01 0.693E+02 0.388E+02 0.101E+01 -.735E+02 -.298E+01 0.200E+01 0.426E+01 -.375E-03 -.859E-03 -.713E-03
0.284E+02 -.590E+02 -.437E+02 -.318E+02 0.632E+02 0.449E+02 0.345E+01 -.423E+01 -.126E+01 0.209E-03 0.476E-03 -.413E-03
-.694E+02 -.350E+02 -.120E+02 0.743E+02 0.372E+02 0.101E+02 -.485E+01 -.221E+01 0.182E+01 -.900E-04 -.136E-03 0.208E-03
-.206E+02 0.260E+02 -.700E+02 0.215E+02 -.290E+02 0.748E+02 -.975E+00 0.301E+01 -.472E+01 -.252E-03 0.663E-03 0.414E-03
-.633E+02 -.292E+02 0.322E+02 0.665E+02 0.334E+02 -.340E+02 -.317E+01 -.427E+01 0.182E+01 0.885E-04 -.931E-03 0.487E-03
-.296E+02 0.612E+02 0.457E+02 0.302E+02 -.657E+02 -.492E+02 -.674E+00 0.450E+01 0.349E+01 -.504E-03 -.550E-03 0.849E-03
-.472E+02 0.385E+02 -.489E+02 0.488E+02 -.400E+02 0.542E+02 -.163E+01 0.152E+01 -.521E+01 -.589E-03 0.318E-03 0.560E-06
0.193E+02 -.643E+02 -.393E+02 -.179E+02 0.691E+02 0.417E+02 -.135E+01 -.483E+01 -.242E+01 0.672E-03 -.183E-02 0.131E-02
0.412E+02 0.387E+02 -.558E+02 -.425E+02 -.424E+02 0.598E+02 0.127E+01 0.373E+01 -.402E+01 -.114E-02 -.146E-02 -.300E-03
0.685E+02 -.156E+02 0.271E+02 -.731E+02 0.165E+02 -.302E+02 0.461E+01 -.883E+00 0.318E+01 0.105E-03 0.819E-03 -.191E-03
0.221E+02 0.484E+02 0.136E+02 -.222E+02 -.484E+02 -.136E+02 0.606E-01 -.117E-01 0.259E-01 -.198E-04 0.904E-03 -.178E-02
-----------------------------------------------------------------------------------------------
-.117E+02 -.324E+02 -.116E+02 0.000E+00 -.568E-13 0.657E-13 0.117E+02 0.325E+02 0.116E+02 -.189E-01 -.251E-01 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10263 6.41168 4.84698 -0.018130 0.007270 0.014440
5.72962 7.89468 4.51209 -0.018394 -0.006717 -0.027991
5.49540 6.09155 6.40019 0.017751 0.011476 0.006044
5.72647 5.23653 3.84774 0.023688 0.014663 -0.010712
3.50343 6.31614 4.53460 -0.007670 -0.005626 0.004676
5.47305 8.63268 3.31107 0.002619 0.016411 -0.014499
6.06898 6.97721 7.36437 -0.000026 -0.006407 0.009262
7.12026 4.88251 3.87728 -0.008345 -0.005058 -0.007216
2.47711 6.82969 5.38406 -0.011022 -0.003246 -0.000484
5.76681 9.67720 3.48832 -0.007691 -0.016386 -0.004144
4.40428 8.60335 3.03806 0.046988 -0.009159 0.020977
6.06555 8.23015 2.47170 -0.017716 0.010750 0.025479
5.38321 7.80542 7.60686 0.008456 -0.015668 -0.008835
7.01892 7.40277 7.00388 -0.020314 -0.003705 -0.007540
6.25773 6.39301 8.27632 -0.002118 0.007407 -0.004027
7.73311 5.72598 3.52224 -0.008818 -0.011197 0.004933
7.24990 4.02435 3.20472 -0.001893 0.007103 -0.005487
7.43398 4.59631 4.89283 0.002285 0.006923 0.002011
2.76207 7.78414 5.85924 0.007513 -0.000458 -0.016401
2.23062 6.10018 6.17198 0.010010 0.003814 0.002901
1.58421 7.00192 4.76590 0.001048 -0.002717 0.006933
4.79637 3.68021 3.73544 0.001780 0.000527 0.009679
-----------------------------------------------------------------------------------
total drift: -0.006710 0.020946 -0.001881
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0746524638 eV
energy without entropy= -116.0182876331 energy(sigma->0) = -116.05586419
d Force = 0.2064486E-03[ 0.156E-03, 0.256E-03] d Energy = 0.2209744E-03-0.145E-04
d Force = 0.2227578E+00[ 0.225E+00, 0.221E+00] d Ewald = 0.2227579E+00-0.101E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000221 1 .order -0.000206 -0.000256 -0.000156
(g-gl).g = 0.927E-03 g.g = 0.108E-02 gl.gl = 0.685E-03
g(Force) = 0.108E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03
gamma = 1.35287
trial = 0.27707
opt step = 0.71046 (harmonic = 0.71046) maximal distance =0.01239055
next E = -116.074760 (d E = -0.00033)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1517361E-04 (-0.1123574E-01)
number of electron 57.0000132 magnetization
augmentation part 3.0692525 magnetization
free energy = -0.116074641077E+03 energy without entropy= -0.116018276259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1129132E-03 (-0.1440830E-03)
number of electron 57.0000132 magnetization
augmentation part 3.0692911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
1.5785
free energy = -0.116074753991E+03 energy without entropy= -0.116018389194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1015235E-04 (-0.5464333E-05)
number of electron 57.0000132 magnetization
augmentation part 3.0692504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
0.9336 2.4998
free energy = -0.116074743838E+03 energy without entropy= -0.116018379031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 248( 4) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3003661E-06 (-0.1348723E-05)
number of electron 57.0000132 magnetization
augmentation part 3.0692504 magnetization
free energy = -0.116074744139E+03 energy without entropy= -0.116018379348E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5955 2 -79.7811 3 -79.7758 4 -80.2425 5 -79.7176
6 -58.8630 7 -58.9003 8 -58.9731 9 -58.9239 10 -41.0807
11 -41.1143 12 -41.1376 13 -41.1480 14 -41.1207 15 -41.1383
16 -41.3135 17 -41.2101 18 -41.2069 19 -41.2217 20 -41.1155
21 -41.1724 22 -39.1526
E-fermi : -2.9261 XC(G=0): -2.5397 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4441 2.00000
3 -24.2603 2.00000
4 -24.1970 2.00000
5 -16.6924 2.00000
6 -16.1124 2.00000
7 -15.9987 2.00000
8 -15.8953 2.00000
9 -12.5841 2.00000
10 -11.3921 2.00000
11 -11.2191 2.00000
12 -11.1858 2.00000
13 -10.3566 2.00000
14 -10.2290 2.00000
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24 -6.5937 2.00000
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29 -2.9219 0.96412
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36 1.2845 -0.00000
37 1.8558 -0.00000
38 1.8864 -0.00000
39 2.0568 -0.00000
40 2.1265 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4445 2.00000
3 -24.2608 2.00000
4 -24.1974 2.00000
5 -16.6919 2.00000
6 -16.1123 2.00000
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9 -12.5834 2.00000
10 -11.3918 2.00000
11 -11.2196 2.00000
12 -11.1854 2.00000
13 -10.3589 2.00000
14 -10.2297 2.00000
15 -10.1020 2.00000
16 -10.0690 2.00000
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19 -9.6960 2.00000
20 -9.6075 2.00000
21 -7.6079 2.00000
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23 -6.8211 2.00000
24 -6.5945 2.00000
25 -6.4837 2.00000
26 -6.2218 2.00000
27 -6.0243 2.00000
28 -5.7381 2.00000
29 -2.9236 0.97885
30 0.0012 -0.00000
31 0.2316 -0.00000
32 0.7847 -0.00000
33 1.0826 -0.00000
34 1.3438 -0.00000
35 1.3781 -0.00000
36 1.4259 -0.00000
37 1.6111 -0.00000
38 1.6354 -0.00000
39 1.8237 -0.00000
40 2.1215 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4445 2.00000
3 -24.2607 2.00000
4 -24.1975 2.00000
5 -16.6925 2.00000
6 -16.1128 2.00000
7 -15.9990 2.00000
8 -15.8955 2.00000
9 -12.5844 2.00000
10 -11.3929 2.00000
11 -11.2195 2.00000
12 -11.1861 2.00000
13 -10.3560 2.00000
14 -10.2286 2.00000
15 -10.1038 2.00000
16 -10.0702 2.00000
17 -10.0202 2.00000
18 -9.7848 2.00000
19 -9.6927 2.00000
20 -9.6075 2.00000
21 -7.6066 2.00000
22 -7.1457 2.00000
23 -6.8222 2.00000
24 -6.5947 2.00000
25 -6.4793 2.00000
26 -6.2193 2.00000
27 -6.0251 2.00000
28 -5.7360 2.00000
29 -2.9296 1.02948
30 -0.0848 -0.00000
31 0.3587 -0.00000
32 0.8603 -0.00000
33 0.9321 -0.00000
34 1.1804 -0.00000
35 1.2024 -0.00000
36 1.4546 -0.00000
37 1.5900 -0.00000
38 1.6982 -0.00000
39 2.0048 -0.00000
40 2.2767 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4445 2.00000
3 -24.2608 2.00000
4 -24.1975 2.00000
5 -16.6924 2.00000
6 -16.1122 2.00000
7 -15.9996 2.00000
8 -15.8956 2.00000
9 -12.5837 2.00000
10 -11.3924 2.00000
11 -11.2212 2.00000
12 -11.1862 2.00000
13 -10.3570 2.00000
14 -10.2308 2.00000
15 -10.0987 2.00000
16 -10.0706 2.00000
17 -10.0203 2.00000
18 -9.7844 2.00000
19 -9.6926 2.00000
20 -9.6077 2.00000
21 -7.6062 2.00000
22 -7.1452 2.00000
23 -6.8218 2.00000
24 -6.5946 2.00000
25 -6.4829 2.00000
26 -6.2213 2.00000
27 -6.0255 2.00000
28 -5.7358 2.00000
29 -2.9219 0.96460
30 -0.0051 -0.00000
31 0.1288 -0.00000
32 0.8658 -0.00000
33 1.1761 -0.00000
34 1.2138 -0.00000
35 1.3442 -0.00000
36 1.4433 -0.00000
37 1.4947 -0.00000
38 1.7252 -0.00000
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40 2.1978 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4445 2.00000
3 -24.2608 2.00000
4 -24.1974 2.00000
5 -16.6918 2.00000
6 -16.1124 2.00000
7 -15.9990 2.00000
8 -15.8971 2.00000
9 -12.5835 2.00000
10 -11.3921 2.00000
11 -11.2194 2.00000
12 -11.1852 2.00000
13 -10.3577 2.00000
14 -10.2287 2.00000
15 -10.1042 2.00000
16 -10.0690 2.00000
17 -10.0191 2.00000
18 -9.7844 2.00000
19 -9.6959 2.00000
20 -9.6075 2.00000
21 -7.6082 2.00000
22 -7.1425 2.00000
23 -6.8215 2.00000
24 -6.5944 2.00000
25 -6.4809 2.00000
26 -6.2190 2.00000
27 -6.0245 2.00000
28 -5.7378 2.00000
29 -2.9305 1.03710
30 0.1727 -0.00000
31 0.2930 -0.00000
32 0.5892 -0.00000
33 0.7918 -0.00000
34 1.0978 -0.00000
35 1.3160 -0.00000
36 1.4533 -0.00000
37 1.5729 -0.00000
38 1.8429 -0.00000
39 1.9814 -0.00000
40 2.1432 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4444 2.00000
3 -24.2608 2.00000
4 -24.1975 2.00000
5 -16.6923 2.00000
6 -16.1124 2.00000
7 -15.9996 2.00000
8 -15.8956 2.00000
9 -12.5838 2.00000
10 -11.3927 2.00000
11 -11.2211 2.00000
12 -11.1861 2.00000
13 -10.3558 2.00000
14 -10.2298 2.00000
15 -10.1012 2.00000
16 -10.0705 2.00000
17 -10.0202 2.00000
18 -9.7852 2.00000
19 -9.6923 2.00000
20 -9.6074 2.00000
21 -7.6067 2.00000
22 -7.1454 2.00000
23 -6.8223 2.00000
24 -6.5947 2.00000
25 -6.4799 2.00000
26 -6.2183 2.00000
27 -6.0253 2.00000
28 -5.7355 2.00000
29 -2.9290 1.02459
30 0.1326 -0.00000
31 0.2446 -0.00000
32 0.6192 -0.00000
33 0.7176 -0.00000
34 1.0748 -0.00000
35 1.4165 -0.00000
36 1.5177 -0.00000
37 1.7365 -0.00000
38 1.7782 -0.00000
39 1.9375 -0.00000
40 2.1329 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4444 2.00000
3 -24.2607 2.00000
4 -24.1975 2.00000
5 -16.6917 2.00000
6 -16.1118 2.00000
7 -15.9997 2.00000
8 -15.8971 2.00000
9 -12.5827 2.00000
10 -11.3914 2.00000
11 -11.2212 2.00000
12 -11.1856 2.00000
13 -10.3587 2.00000
14 -10.2307 2.00000
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17 -10.0194 2.00000
18 -9.7843 2.00000
19 -9.6957 2.00000
20 -9.6075 2.00000
21 -7.6078 2.00000
22 -7.1417 2.00000
23 -6.8210 2.00000
24 -6.5947 2.00000
25 -6.4841 2.00000
26 -6.2212 2.00000
27 -6.0245 2.00000
28 -5.7376 2.00000
29 -2.9230 0.97329
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31 0.2883 -0.00000
32 0.4819 -0.00000
33 0.6767 -0.00000
34 1.0997 -0.00000
35 1.4108 -0.00000
36 1.6388 -0.00000
37 1.7527 -0.00000
38 1.8209 -0.00000
39 1.9827 -0.00000
40 2.1646 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2176 2.00000
2 -24.4441 2.00000
3 -24.2604 2.00000
4 -24.1971 2.00000
5 -16.6914 2.00000
6 -16.1119 2.00000
7 -15.9995 2.00000
8 -15.8969 2.00000
9 -12.5825 2.00000
10 -11.3914 2.00000
11 -11.2207 2.00000
12 -11.1851 2.00000
13 -10.3572 2.00000
14 -10.2296 2.00000
15 -10.1012 2.00000
16 -10.0690 2.00000
17 -10.0188 2.00000
18 -9.7845 2.00000
19 -9.6951 2.00000
20 -9.6072 2.00000
21 -7.6079 2.00000
22 -7.1414 2.00000
23 -6.8212 2.00000
24 -6.5939 2.00000
25 -6.4803 2.00000
26 -6.2174 2.00000
27 -6.0239 2.00000
28 -5.7362 2.00000
29 -2.9294 1.02798
30 0.3957 -0.00000
31 0.4066 -0.00000
32 0.5001 -0.00000
33 0.6965 -0.00000
34 0.9048 -0.00000
35 0.9647 -0.00000
36 1.2141 -0.00000
37 1.3501 -0.00000
38 2.0811 -0.00000
39 2.2602 -0.00000
40 2.2955 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.346 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.881 -6.846 -0.004 0.094 -0.098 -0.005 -0.040 0.036
-6.846 3.823 0.043 -0.043 0.059 -0.007 0.020 -0.020
-0.004 0.043 5.797 0.046 0.224 -1.899 -0.027 -0.100
0.094 -0.043 0.046 5.902 0.339 -0.027 -1.939 -0.145
-0.098 0.059 0.224 0.339 5.934 -0.100 -0.144 -1.930
-0.005 -0.007 -1.899 -0.027 -0.100 0.646 0.012 0.040
-0.040 0.020 -0.027 -1.939 -0.144 0.012 0.662 0.057
0.036 -0.020 -0.100 -0.145 -1.930 0.040 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.20715 343.04831 618.57112 -177.21765 63.58982 -51.33364
Hartree 1511.23129 1161.81592 1345.72879 -127.96760 36.80078 -49.42715
E(xc) -233.48109 -233.62287 -233.56282 -0.00179 0.13858 0.03829
Local -2957.41145 -2135.48484 -2584.10725 300.77236 -95.12838 102.52483
n-local -115.56776 -119.82509 -117.53530 -1.29108 0.61913 0.02526
augment 21.72610 22.84122 22.08454 0.33334 -0.38796 -0.10096
Kinetic 928.31345 944.88986 932.80494 5.34331 -5.60602 -1.74181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7347864 -4.0899577 -3.7684408 -0.0291075 0.0259434 -0.0151820
in kB -5.9837902 -6.5528374 -6.0377105 -0.0466353 0.0415659 -0.0243242
external PRESSURE = -6.1914460 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.187E+02 0.244E+01 -.125E+02 -.165E+02 -.135E+01 0.271E+00 -.213E+01 -.105E+01 0.425E-04 -.327E-02 -.122E-02
-.128E+03 -.196E+03 -.428E+02 0.148E+03 0.207E+03 0.682E+02 -.196E+02 -.110E+02 -.255E+02 0.365E-03 -.342E-02 -.112E-02
0.877E+00 0.165E+03 -.189E+03 -.819E+01 -.197E+03 0.196E+03 0.731E+01 0.316E+02 -.703E+01 0.377E-02 -.292E-02 0.715E-02
0.378E+02 0.172E+03 0.174E+03 -.607E+02 -.183E+03 -.195E+03 0.230E+02 0.117E+02 0.208E+02 -.137E-02 -.180E-02 -.686E-02
0.190E+03 0.891E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.654E+01 0.171E+02 0.302E+02 0.187E-02 0.413E-02 -.751E-02
0.112E+01 -.157E+03 0.159E+03 -.229E+01 0.161E+03 -.164E+03 0.117E+01 -.395E+01 0.563E+01 -.165E-02 0.651E-03 -.454E-02
-.829E+02 -.821E+02 -.186E+03 0.858E+02 0.863E+02 0.191E+03 -.292E+01 -.426E+01 -.484E+01 -.277E-02 -.539E-02 0.206E-03
-.189E+03 0.104E+03 0.484E+02 0.196E+03 -.106E+03 -.484E+02 -.700E+01 0.236E+01 -.110E-01 -.295E-02 0.473E-03 -.563E-02
0.190E+03 -.491E+02 -.847E+02 -.195E+03 0.512E+02 0.886E+02 0.527E+01 -.201E+01 -.401E+01 -.416E-02 -.170E-02 0.821E-03
-.175E+02 -.757E+02 0.792E+01 0.190E+02 0.811E+02 -.702E+01 -.149E+01 -.542E+01 -.908E+00 -.187E-03 0.411E-03 -.752E-03
0.605E+02 -.277E+02 0.417E+02 -.659E+02 0.276E+02 -.431E+02 0.542E+01 0.111E+00 0.142E+01 -.343E-03 -.195E-04 -.598E-03
-.359E+02 -.306E+01 0.693E+02 0.389E+02 0.107E+01 -.736E+02 -.299E+01 0.199E+01 0.427E+01 -.143E-03 -.241E-03 -.649E-03
0.284E+02 -.589E+02 -.438E+02 -.319E+02 0.632E+02 0.450E+02 0.346E+01 -.423E+01 -.128E+01 -.132E-03 -.109E-02 0.300E-03
-.694E+02 -.351E+02 -.120E+02 0.742E+02 0.373E+02 0.102E+02 -.484E+01 -.222E+01 0.182E+01 -.368E-03 -.901E-03 0.311E-03
-.206E+02 0.261E+02 -.700E+02 0.216E+02 -.291E+02 0.747E+02 -.980E+00 0.302E+01 -.471E+01 -.552E-03 -.300E-03 -.299E-03
-.633E+02 -.292E+02 0.322E+02 0.664E+02 0.334E+02 -.340E+02 -.316E+01 -.427E+01 0.181E+01 -.771E-04 -.211E-03 -.949E-03
-.296E+02 0.611E+02 0.458E+02 0.303E+02 -.656E+02 -.493E+02 -.678E+00 0.449E+01 0.350E+01 -.299E-03 0.153E-03 -.104E-02
-.472E+02 0.385E+02 -.489E+02 0.489E+02 -.400E+02 0.541E+02 -.164E+01 0.152E+01 -.521E+01 0.119E-03 -.255E-04 -.118E-03
0.194E+02 -.644E+02 -.389E+02 -.180E+02 0.692E+02 0.413E+02 -.133E+01 -.483E+01 -.238E+01 -.475E-03 -.346E-04 0.277E-03
0.411E+02 0.386E+02 -.561E+02 -.423E+02 -.423E+02 0.602E+02 0.126E+01 0.374E+01 -.406E+01 -.528E-03 -.213E-03 0.553E-04
0.686E+02 -.153E+02 0.271E+02 -.732E+02 0.162E+02 -.302E+02 0.461E+01 -.859E+00 0.318E+01 -.226E-03 -.260E-03 -.829E-04
0.221E+02 0.484E+02 0.134E+02 -.221E+02 -.484E+02 -.134E+02 0.603E-01 -.116E-01 0.260E-01 -.165E-03 0.496E-03 -.121E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.324E+02 -.116E+02 -.320E-13 -.135E-12 -.147E-12 0.118E+02 0.325E+02 0.116E+02 -.102E-01 -.155E-01 -.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10275 6.41112 4.84677 -0.007681 0.028242 0.032341
5.73019 7.89446 4.51247 -0.021507 -0.005701 -0.046833
5.49590 6.09103 6.40037 0.001431 0.000906 -0.020171
5.72673 5.23640 3.84763 0.007696 0.007740 -0.014855
3.50376 6.31741 4.53407 -0.024957 -0.009760 0.018328
5.47314 8.63297 3.31095 0.002840 0.030740 0.022536
6.06857 6.97613 7.36471 0.028015 -0.025361 0.024445
7.12001 4.88267 3.87542 0.018522 0.023553 -0.014270
2.47643 6.82956 5.38417 0.024617 0.071081 -0.037378
5.76498 9.67831 3.48951 -0.008252 -0.031521 -0.007549
4.40463 8.60270 3.03812 0.039966 -0.012060 0.017633
6.06626 8.23206 2.47202 -0.008173 0.004210 0.014817
5.38279 7.80286 7.60908 -0.005729 0.001559 -0.007425
7.01823 7.40253 7.00421 -0.022569 -0.001244 -0.005305
6.25854 6.39054 8.27600 -0.002364 0.015922 -0.011156
7.73208 5.72800 3.52090 -0.018458 -0.031609 0.012708
7.25020 4.02605 3.20112 -0.003296 0.004373 -0.004467
7.43522 4.59586 4.89031 0.001727 0.003797 0.001489
2.75874 7.78858 5.85472 -0.000097 -0.036209 -0.029980
2.23432 6.10369 6.17440 0.000900 -0.032377 0.036563
1.58280 6.99693 4.76590 -0.003722 -0.006607 0.008907
4.79742 3.67778 3.74300 0.001090 0.000325 0.009621
-----------------------------------------------------------------------------------
total drift: -0.008887 0.019999 0.001110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0747441386 eV
energy without entropy= -116.0183793479 energy(sigma->0) = -116.05595588
d Force = 0.8415220E-04[-0.764E-04, 0.245E-03] d Energy = 0.9167477E-04-0.752E-05
d Force = 0.3568153E+00[ 0.362E+00, 0.352E+00] d Ewald = 0.3568158E+00-0.538E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1511670E-03 (-0.3788097E-02)
number of electron 57.0000128 magnetization
augmentation part 3.0695287 magnetization
free energy = -0.116074895005E+03 energy without entropy= -0.116018530246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3539436E-04 (-0.4498002E-04)
number of electron 57.0000128 magnetization
augmentation part 3.0694921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
1.5853
free energy = -0.116074930400E+03 energy without entropy= -0.116018565697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 249( 3) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.1876847E-05 (-0.1755236E-05)
number of electron 57.0000128 magnetization
augmentation part 3.0694921 magnetization
free energy = -0.116074928523E+03 energy without entropy= -0.116018563807E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5959 2 -79.7790 3 -79.7776 4 -80.2423 5 -79.7171
6 -58.8604 7 -58.9002 8 -58.9720 9 -58.9237 10 -41.0832
11 -41.1169 12 -41.1391 13 -41.1479 14 -41.1205 15 -41.1411
16 -41.3146 17 -41.2109 18 -41.2036 19 -41.2220 20 -41.1153
21 -41.1743 22 -39.1526
E-fermi : -2.9277 XC(G=0): -2.5403 alpha+bet : -1.2992
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.346 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.879 -6.844 -0.003 0.096 -0.097 -0.005 -0.040 0.036
-6.844 3.822 0.042 -0.044 0.058 -0.006 0.020 -0.020
-0.003 0.042 5.794 0.044 0.223 -1.898 -0.026 -0.100
0.096 -0.044 0.044 5.903 0.340 -0.026 -1.939 -0.145
-0.097 0.058 0.223 0.340 5.933 -0.100 -0.145 -1.930
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-0.040 0.020 -0.026 -1.939 -0.145 0.011 0.662 0.057
0.036 -0.020 -0.100 -0.145 -1.930 0.040 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.15948 342.98027 618.63596 -177.43515 63.27371 -51.60253
Hartree 1511.15763 1161.81726 1345.75081 -128.09015 36.57618 -49.62285
E(xc) -233.48595 -233.62693 -233.56718 -0.00219 0.13812 0.03746
Local -2957.27528 -2135.41555 -2584.18444 301.09957 -94.59342 102.97765
n-local -115.58641 -119.84583 -117.54752 -1.29607 0.61294 0.02509
augment 21.72756 22.84329 22.08536 0.33463 -0.38677 -0.09986
Kinetic 928.36297 944.92052 932.81704 5.36854 -5.59434 -1.72087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6924664 -4.0794388 -3.7624249 -0.0208112 0.0264188 -0.0059072
in kB -5.9159859 -6.5359844 -6.0280719 -0.0333432 0.0423276 -0.0094643
external PRESSURE = -6.1600141 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.188E+02 0.239E+01 -.125E+02 -.166E+02 -.131E+01 0.273E+00 -.214E+01 -.106E+01 -.163E-02 -.129E-02 -.545E-03
-.128E+03 -.196E+03 -.428E+02 0.148E+03 0.207E+03 0.682E+02 -.196E+02 -.110E+02 -.255E+02 -.311E-02 0.139E-02 -.968E-03
0.864E+00 0.165E+03 -.189E+03 -.815E+01 -.197E+03 0.196E+03 0.729E+01 0.316E+02 -.701E+01 -.462E-02 0.264E-02 0.401E-02
0.379E+02 0.171E+03 0.174E+03 -.609E+02 -.183E+03 -.195E+03 0.230E+02 0.117E+02 0.208E+02 -.460E-02 0.873E-04 -.195E-02
0.190E+03 0.890E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.654E+01 0.170E+02 0.302E+02 -.386E-03 -.801E-02 0.277E-03
0.107E+01 -.157E+03 0.159E+03 -.224E+01 0.161E+03 -.164E+03 0.117E+01 -.396E+01 0.564E+01 -.498E-03 -.136E-02 -.262E-02
-.828E+02 -.820E+02 -.186E+03 0.858E+02 0.863E+02 0.191E+03 -.292E+01 -.426E+01 -.485E+01 -.749E-03 0.231E-02 -.320E-03
-.189E+03 0.104E+03 0.485E+02 0.196E+03 -.106E+03 -.485E+02 -.700E+01 0.236E+01 -.669E-02 -.709E-03 -.208E-02 0.292E-02
0.190E+03 -.492E+02 -.847E+02 -.195E+03 0.512E+02 0.886E+02 0.527E+01 -.201E+01 -.401E+01 0.460E-03 -.285E-02 0.132E-02
-.174E+02 -.757E+02 0.789E+01 0.189E+02 0.811E+02 -.698E+01 -.148E+01 -.543E+01 -.911E+00 0.197E-03 -.162E-03 -.820E-03
0.605E+02 -.277E+02 0.417E+02 -.659E+02 0.276E+02 -.431E+02 0.543E+01 0.116E+00 0.142E+01 -.265E-03 0.125E-04 -.599E-03
-.360E+02 -.309E+01 0.693E+02 0.390E+02 0.110E+01 -.736E+02 -.299E+01 0.199E+01 0.427E+01 -.531E-03 -.546E-03 -.406E-03
0.285E+02 -.589E+02 -.438E+02 -.319E+02 0.631E+02 0.451E+02 0.346E+01 -.423E+01 -.128E+01 0.161E-03 0.394E-03 -.464E-03
-.694E+02 -.351E+02 -.120E+02 0.742E+02 0.373E+02 0.101E+02 -.484E+01 -.222E+01 0.182E+01 -.123E-03 0.123E-03 0.177E-03
-.207E+02 0.261E+02 -.700E+02 0.216E+02 -.291E+02 0.747E+02 -.983E+00 0.302E+01 -.471E+01 -.305E-03 0.545E-03 0.433E-03
-.633E+02 -.293E+02 0.322E+02 0.664E+02 0.335E+02 -.340E+02 -.315E+01 -.427E+01 0.181E+01 0.524E-03 -.321E-03 0.366E-03
-.296E+02 0.611E+02 0.459E+02 0.303E+02 -.656E+02 -.494E+02 -.679E+00 0.449E+01 0.351E+01 -.247E-03 -.729E-03 0.648E-03
-.473E+02 0.385E+02 -.489E+02 0.489E+02 -.400E+02 0.541E+02 -.164E+01 0.152E+01 -.521E+01 -.340E-03 0.206E-03 0.266E-03
0.194E+02 -.645E+02 -.388E+02 -.181E+02 0.693E+02 0.411E+02 -.132E+01 -.484E+01 -.237E+01 0.747E-03 -.124E-02 0.128E-02
0.410E+02 0.385E+02 -.562E+02 -.422E+02 -.422E+02 0.603E+02 0.124E+01 0.373E+01 -.407E+01 -.703E-03 -.778E-03 -.619E-03
0.686E+02 -.151E+02 0.270E+02 -.732E+02 0.159E+02 -.302E+02 0.462E+01 -.842E+00 0.318E+01 0.259E-03 0.620E-03 -.123E-03
0.221E+02 0.484E+02 0.133E+02 -.221E+02 -.484E+02 -.133E+02 0.601E-01 -.116E-01 0.264E-01 -.438E-03 0.347E-03 -.140E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.324E+02 -.117E+02 -.107E-13 -.234E-12 0.142E-12 0.118E+02 0.324E+02 0.117E+02 -.169E-01 -.107E-01 0.863E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10275 6.41104 4.84692 -0.004334 0.029230 0.024660
5.73034 7.89430 4.51231 -0.017777 -0.004496 -0.043155
5.49620 6.09074 6.40031 -0.001279 -0.002807 -0.022130
5.72694 5.23639 3.84745 -0.003893 0.010390 -0.011035
3.50374 6.31805 4.53391 -0.021868 -0.008946 0.017264
5.47321 8.63339 3.31107 0.004395 0.021332 0.031013
6.06856 6.97532 7.36511 0.025568 -0.024082 0.020359
7.12002 4.88295 3.87424 0.022434 0.023848 -0.011391
2.47625 6.83007 5.38393 0.025794 0.066539 -0.035561
5.76387 9.67869 3.49013 -0.004294 -0.024554 -0.005497
4.40516 8.60223 3.03829 0.027447 -0.011707 0.013050
6.06660 8.23319 2.47232 -0.003461 0.002422 0.009186
5.38250 7.80142 7.61028 -0.008275 0.004022 -0.006676
7.01765 7.40239 7.00435 -0.018175 0.000718 -0.004659
6.25899 6.38926 8.27573 -0.000275 0.012520 -0.005995
7.73135 5.72890 3.52025 -0.014662 -0.030011 0.011308
7.25034 4.02706 3.19904 -0.003460 0.004307 -0.003205
7.43595 4.59563 4.88888 0.001466 0.002742 -0.001142
2.75685 7.79080 5.85190 0.001597 -0.035496 -0.029520
2.23644 6.10542 6.17607 0.000325 -0.030659 0.035734
1.58197 6.99404 4.76598 -0.008369 -0.005923 0.007567
4.79803 3.67640 3.74738 0.001095 0.000610 0.009824
-----------------------------------------------------------------------------------
total drift: -0.008788 0.022010 -0.000801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0749285227 eV
energy without entropy= -116.0185638067 energy(sigma->0) = -116.05614028
d Force = 0.1805565E-03[ 0.168E-03, 0.194E-03] d Energy = 0.1843842E-03-0.383E-05
d Force = 0.5087764E-01[ 0.526E-01, 0.491E-01] d Ewald = 0.5087750E-01 0.142E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000184 1 .order -0.000181 -0.000194 -0.000168
(g-gl).g = 0.157E-02 g.g = 0.140E-02 gl.gl = 0.108E-02
g(Force) = 0.140E-02 g(Stress)= 0.000E+00 ortho =-0.176E-03
gamma = 1.45223
trial = 0.16984
opt step = 0.67935 (harmonic = 1.26804) maximal distance =0.01752129
next E = -116.075467 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7748684E-04 (-0.3390796E-01)
number of electron 57.0000116 magnetization
augmentation part 3.0702417 magnetization
free energy = -0.116075007886E+03 energy without entropy= -0.116018643185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 2) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3036119E-03 (-0.3918515E-03)
number of electron 57.0000116 magnetization
augmentation part 3.0701754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6315
1.6315
free energy = -0.116075311498E+03 energy without entropy= -0.116018946990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2611432E-04 (-0.1662861E-04)
number of electron 57.0000116 magnetization
augmentation part 3.0701668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7292
0.9523 2.5061
free energy = -0.116075285384E+03 energy without entropy= -0.116018920879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 250( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2444382E-05 (-0.3591756E-05)
number of electron 57.0000116 magnetization
augmentation part 3.0701668 magnetization
free energy = -0.116075287828E+03 energy without entropy= -0.116018923309E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5978 2 -79.7740 3 -79.7784 4 -80.2401 5 -79.7196
6 -58.8541 7 -58.8980 8 -58.9696 9 -58.9245 10 -41.0886
11 -41.1248 12 -41.1449 13 -41.1513 14 -41.1245 15 -41.1453
16 -41.3128 17 -41.2087 18 -41.2007 19 -41.2214 20 -41.1157
21 -41.1771 22 -39.1519
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.006 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.004 0.001 -0.015 -0.007 0.001
-0.006 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.015 8.109 0.001 0.001 15.137 0.001 0.002
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0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.870 -6.839 0.002 0.098 -0.097 -0.007 -0.041 0.036
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0.002 0.039 5.785 0.038 0.220 -1.895 -0.024 -0.099
0.098 -0.046 0.038 5.903 0.344 -0.024 -1.939 -0.147
-0.097 0.058 0.220 0.344 5.932 -0.099 -0.146 -1.929
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0.036 -0.020 -0.099 -0.147 -1.929 0.040 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.00129 342.76685 618.83373 -178.08876 62.32175 -52.40822
Hartree 1510.93813 1161.82159 1345.78370 -128.45467 35.89843 -50.20512
E(xc) -233.50080 -233.63945 -233.58092 -0.00327 0.13658 0.03506
Local -2956.85816 -2135.20711 -2584.38504 302.07771 -92.97949 104.33134
n-local -115.63628 -119.90307 -117.57396 -1.30812 0.59766 0.02257
augment 21.73127 22.84903 22.08740 0.33894 -0.38308 -0.09616
Kinetic 928.49366 944.99949 932.83927 5.44860 -5.55694 -1.65605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5833659 -4.0651365 -3.7482901 0.0104214 0.0349205 0.0234125
in kB -5.7411877 -6.5130696 -6.0054255 0.0166969 0.0559489 0.0375110
external PRESSURE = -6.0865609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.190E+02 0.226E+01 -.127E+02 -.168E+02 -.118E+01 0.272E+00 -.217E+01 -.108E+01 0.119E-02 0.428E-03 0.150E-02
-.128E+03 -.196E+03 -.428E+02 0.148E+03 0.207E+03 0.682E+02 -.196E+02 -.109E+02 -.254E+02 -.163E-02 0.111E-02 -.100E-01
0.792E+00 0.165E+03 -.189E+03 -.804E+01 -.197E+03 0.196E+03 0.723E+01 0.316E+02 -.695E+01 0.740E-02 -.172E-02 0.965E-02
0.382E+02 0.171E+03 0.174E+03 -.613E+02 -.183E+03 -.195E+03 0.231E+02 0.117E+02 0.207E+02 0.587E-02 -.138E-02 -.129E-01
0.189E+03 0.887E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.654E+01 0.170E+02 0.302E+02 -.265E-02 0.115E-01 -.631E-02
0.945E+00 -.157E+03 0.158E+03 -.210E+01 0.161E+03 -.164E+03 0.117E+01 -.398E+01 0.564E+01 -.284E-02 0.215E-02 -.266E-02
-.828E+02 -.819E+02 -.186E+03 0.857E+02 0.861E+02 0.191E+03 -.293E+01 -.425E+01 -.487E+01 -.192E-02 -.831E-02 0.235E-02
-.189E+03 0.104E+03 0.488E+02 0.196E+03 -.106E+03 -.488E+02 -.700E+01 0.236E+01 0.202E-01 -.252E-03 0.432E-02 -.111E-01
0.190E+03 -.492E+02 -.847E+02 -.195E+03 0.513E+02 0.887E+02 0.528E+01 -.202E+01 -.400E+01 -.445E-02 0.446E-02 -.566E-03
-.173E+02 -.758E+02 0.778E+01 0.187E+02 0.812E+02 -.685E+01 -.147E+01 -.544E+01 -.921E+00 -.916E-03 -.152E-02 -.926E-03
0.605E+02 -.276E+02 0.417E+02 -.660E+02 0.275E+02 -.432E+02 0.545E+01 0.131E+00 0.143E+01 0.148E-02 0.328E-03 0.131E-03
-.361E+02 -.319E+01 0.693E+02 0.391E+02 0.120E+01 -.736E+02 -.301E+01 0.199E+01 0.428E+01 -.114E-02 0.572E-03 0.637E-03
0.286E+02 -.588E+02 -.439E+02 -.320E+02 0.630E+02 0.452E+02 0.347E+01 -.423E+01 -.130E+01 0.161E-03 -.170E-02 0.445E-03
-.694E+02 -.352E+02 -.120E+02 0.742E+02 0.375E+02 0.101E+02 -.484E+01 -.223E+01 0.183E+01 -.880E-03 -.144E-02 0.829E-03
-.207E+02 0.263E+02 -.699E+02 0.217E+02 -.293E+02 0.747E+02 -.991E+00 0.304E+01 -.471E+01 -.745E-03 0.194E-04 -.990E-03
-.632E+02 -.294E+02 0.321E+02 0.664E+02 0.336E+02 -.339E+02 -.315E+01 -.429E+01 0.181E+01 -.562E-03 -.547E-03 -.130E-02
-.296E+02 0.610E+02 0.461E+02 0.303E+02 -.654E+02 -.496E+02 -.681E+00 0.448E+01 0.352E+01 -.191E-03 0.104E-02 -.163E-02
-.473E+02 0.385E+02 -.487E+02 0.490E+02 -.400E+02 0.539E+02 -.165E+01 0.153E+01 -.520E+01 0.329E-03 0.571E-03 -.226E-03
0.196E+02 -.648E+02 -.383E+02 -.183E+02 0.696E+02 0.406E+02 -.130E+01 -.486E+01 -.233E+01 -.372E-03 0.474E-03 0.139E-03
0.407E+02 0.382E+02 -.565E+02 -.419E+02 -.420E+02 0.606E+02 0.121E+01 0.371E+01 -.409E+01 -.632E-03 -.240E-04 0.565E-03
0.687E+02 -.145E+02 0.270E+02 -.734E+02 0.153E+02 -.302E+02 0.464E+01 -.790E+00 0.318E+01 -.138E-03 0.547E-03 -.250E-03
0.220E+02 0.484E+02 0.130E+02 -.220E+02 -.484E+02 -.130E+02 0.596E-01 -.114E-01 0.269E-01 -.548E-03 0.876E-04 -.178E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.323E+02 -.118E+02 -.711E-14 -.711E-14 0.249E-13 0.118E+02 0.323E+02 0.118E+02 -.344E-02 0.110E-01 -.345E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10276 6.41078 4.84737 0.007097 0.031879 -0.000381
5.73079 7.89380 4.51181 -0.012102 -0.002209 -0.038129
5.49709 6.08986 6.40012 -0.016150 -0.014707 -0.029462
5.72757 5.23635 3.84690 -0.042936 0.019176 -0.000683
3.50369 6.31998 4.53345 -0.012783 -0.014605 0.023747
5.47344 8.63465 3.31142 0.009886 -0.006724 0.056559
6.06855 6.97286 7.36629 0.021296 -0.014776 0.005887
7.12004 4.88380 3.87071 0.035265 0.019975 0.008379
2.47570 6.83159 5.38321 0.033742 0.051446 -0.028558
5.76054 9.67981 3.49199 0.008173 -0.000987 0.000464
4.40674 8.60082 3.03882 -0.012270 -0.010593 -0.001857
6.06762 8.23656 2.47322 0.011673 -0.002681 -0.009075
5.38163 7.79709 7.61388 -0.015732 0.013981 -0.005342
7.01591 7.40195 7.00478 -0.003711 0.008521 -0.003457
6.26033 6.38543 8.27491 0.007055 0.001790 0.012318
7.72914 5.73157 3.51828 -0.001428 -0.023153 0.006833
7.25077 4.03008 3.19279 -0.003598 0.003269 0.000750
7.43812 4.59495 4.88461 -0.000189 0.000917 -0.012058
2.75117 7.79748 5.84345 0.006672 -0.035864 -0.029564
2.24278 6.11062 6.18110 -0.000107 -0.022857 0.030079
1.57948 6.98536 4.76620 -0.021125 -0.004210 0.003962
4.79984 3.67226 3.76052 0.001270 0.002413 0.009588
-----------------------------------------------------------------------------------
total drift: -0.010241 0.016908 0.008765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0752878283 eV
energy without entropy= -116.0189233089 energy(sigma->0) = -116.05649966
d Force = 0.3282333E-03[ 0.154E-03, 0.503E-03] d Energy = 0.3593056E-03-0.311E-04
d Force = 0.1738380E+00[ 0.190E+00, 0.158E+00] d Ewald = 0.1738383E+00-0.269E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1529941E-04 (-0.6632958E-02)
number of electron 57.0000110 magnetization
augmentation part 3.0704881 magnetization
free energy = -0.116075300683E+03 energy without entropy= -0.116018936183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6289281E-04 (-0.7962695E-04)
number of electron 57.0000110 magnetization
augmentation part 3.0704353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
1.5763
free energy = -0.116075363576E+03 energy without entropy= -0.116018999143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 251( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3959493E-05 (-0.3189938E-05)
number of electron 57.0000110 magnetization
augmentation part 3.0704353 magnetization
free energy = -0.116075359617E+03 energy without entropy= -0.116018995165E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5982 2 -79.7718 3 -79.7808 4 -80.2386 5 -79.7186
6 -58.8537 7 -58.8983 8 -58.9692 9 -58.9244 10 -41.0926
11 -41.1287 12 -41.1469 13 -41.1513 14 -41.1250 15 -41.1501
16 -41.3146 17 -41.2093 18 -41.1953 19 -41.2219 20 -41.1137
21 -41.1792 22 -39.1519
E-fermi : -2.9335 XC(G=0): -2.5408 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4460 2.00000
3 -24.2636 2.00000
4 -24.1917 2.00000
5 -16.6953 2.00000
6 -16.1153 2.00000
7 -16.0054 2.00000
8 -15.8946 2.00000
9 -12.5845 2.00000
10 -11.3921 2.00000
11 -11.2205 2.00000
12 -11.1861 2.00000
13 -10.3582 2.00000
14 -10.2289 2.00000
15 -10.1059 2.00000
16 -10.0722 2.00000
17 -10.0238 2.00000
18 -9.7857 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.006 -0.003 0.000 -0.011 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.015 -0.007 0.001
-0.006 -0.008 4.346 0.000 0.001 8.108 0.001 0.001
-0.003 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.108
-0.011 -0.015 8.108 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.865 -6.836 0.005 0.102 -0.096 -0.008 -0.043 0.035
-6.836 3.817 0.038 -0.048 0.057 -0.004 0.021 -0.020
0.005 0.038 5.781 0.035 0.219 -1.893 -0.023 -0.098
0.102 -0.048 0.035 5.903 0.346 -0.023 -1.939 -0.147
-0.096 0.057 0.219 0.346 5.930 -0.098 -0.147 -1.929
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0.035 -0.020 -0.098 -0.147 -1.929 0.040 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.92445 342.66849 618.92232 -178.37699 61.90103 -52.76239
Hartree 1510.82415 1161.81771 1345.81684 -128.61472 35.59279 -50.46031
E(xc) -233.50636 -233.64393 -233.58577 -0.00382 0.13596 0.03399
Local -2956.64951 -2135.10554 -2584.49873 302.50813 -92.25819 104.92414
n-local -115.65877 -119.92740 -117.58464 -1.31323 0.58726 0.02071
augment 21.73255 22.85101 22.08758 0.34062 -0.38143 -0.09475
Kinetic 928.55792 945.03511 932.85162 5.48011 -5.53969 -1.63020
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5280315 -4.0570166 -3.7432429 0.0200971 0.0377435 0.0311931
in kB -5.6525321 -6.5000600 -5.9973389 0.0321991 0.0604718 0.0499768
external PRESSURE = -6.0499770 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.191E+02 0.220E+01 -.127E+02 -.169E+02 -.112E+01 0.273E+00 -.219E+01 -.109E+01 -.203E-02 -.632E-03 0.555E-03
-.128E+03 -.196E+03 -.428E+02 0.148E+03 0.207E+03 0.681E+02 -.196E+02 -.109E+02 -.254E+02 -.426E-02 0.337E-02 -.386E-03
0.776E+00 0.165E+03 -.189E+03 -.799E+01 -.197E+03 0.195E+03 0.720E+01 0.316E+02 -.693E+01 -.558E-02 0.473E-02 0.778E-02
0.384E+02 0.171E+03 0.174E+03 -.615E+02 -.183E+03 -.195E+03 0.231E+02 0.117E+02 0.207E+02 -.635E-02 0.726E-03 -.223E-02
0.189E+03 0.886E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.654E+01 0.169E+02 0.302E+02 -.170E-03 -.932E-02 0.886E-03
0.884E+00 -.157E+03 0.158E+03 -.204E+01 0.161E+03 -.164E+03 0.117E+01 -.398E+01 0.564E+01 -.727E-03 -.155E-02 -.295E-02
-.827E+02 -.818E+02 -.186E+03 0.857E+02 0.860E+02 0.191E+03 -.293E+01 -.425E+01 -.487E+01 -.113E-02 0.311E-02 -.203E-03
-.189E+03 0.104E+03 0.489E+02 0.196E+03 -.106E+03 -.489E+02 -.700E+01 0.236E+01 0.253E-01 -.572E-03 -.240E-02 0.401E-02
0.190E+03 -.492E+02 -.847E+02 -.195E+03 0.513E+02 0.887E+02 0.528E+01 -.202E+01 -.400E+01 0.691E-03 -.246E-02 0.214E-02
-.172E+02 -.758E+02 0.773E+01 0.187E+02 0.813E+02 -.680E+01 -.146E+01 -.545E+01 -.926E+00 0.229E-03 -.348E-03 -.991E-03
0.606E+02 -.276E+02 0.418E+02 -.661E+02 0.274E+02 -.432E+02 0.546E+01 0.138E+00 0.143E+01 -.296E-03 0.835E-04 -.722E-03
-.361E+02 -.323E+01 0.693E+02 0.391E+02 0.125E+01 -.736E+02 -.301E+01 0.198E+01 0.429E+01 -.751E-03 -.638E-03 -.528E-03
0.286E+02 -.587E+02 -.440E+02 -.321E+02 0.630E+02 0.453E+02 0.347E+01 -.422E+01 -.130E+01 0.357E-03 0.435E-03 -.670E-03
-.693E+02 -.353E+02 -.119E+02 0.742E+02 0.376E+02 0.101E+02 -.484E+01 -.224E+01 0.184E+01 -.414E-03 0.167E-03 0.376E-03
-.208E+02 0.263E+02 -.699E+02 0.218E+02 -.294E+02 0.747E+02 -.995E+00 0.304E+01 -.471E+01 -.489E-03 0.935E-03 0.327E-03
-.632E+02 -.294E+02 0.321E+02 0.663E+02 0.337E+02 -.339E+02 -.314E+01 -.430E+01 0.180E+01 0.748E-03 -.236E-03 0.517E-03
-.296E+02 0.609E+02 0.462E+02 0.303E+02 -.654E+02 -.497E+02 -.682E+00 0.447E+01 0.353E+01 -.321E-03 -.104E-02 0.789E-03
-.474E+02 0.385E+02 -.487E+02 0.490E+02 -.401E+02 0.539E+02 -.165E+01 0.153E+01 -.519E+01 -.456E-03 0.357E-03 0.631E-03
0.197E+02 -.649E+02 -.381E+02 -.184E+02 0.698E+02 0.404E+02 -.129E+01 -.487E+01 -.231E+01 0.112E-02 -.146E-02 0.183E-02
0.406E+02 0.381E+02 -.567E+02 -.418E+02 -.418E+02 0.608E+02 0.119E+01 0.370E+01 -.410E+01 -.898E-03 -.919E-03 -.656E-03
0.688E+02 -.143E+02 0.270E+02 -.735E+02 0.150E+02 -.302E+02 0.464E+01 -.768E+00 0.318E+01 0.341E-03 0.107E-02 -.114E-03
0.219E+02 0.484E+02 0.128E+02 -.220E+02 -.484E+02 -.128E+02 0.594E-01 -.114E-01 0.273E-01 -.676E-03 0.319E-03 -.186E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.322E+02 -.119E+02 -.711E-14 -.284E-13 -.270E-12 0.118E+02 0.323E+02 0.118E+02 -.216E-01 -.570E-02 0.852E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10276 6.41067 4.84757 0.010046 0.031249 -0.010642
5.73099 7.89358 4.51160 -0.007450 -0.001460 -0.034494
5.49748 6.08948 6.40004 -0.019591 -0.019048 -0.033168
5.72785 5.23633 3.84666 -0.058436 0.021870 0.002679
3.50367 6.32083 4.53325 -0.009725 -0.013762 0.022602
5.47353 8.63520 3.31158 0.013200 -0.018604 0.069753
6.06854 6.97178 7.36681 0.018292 -0.015302 0.001504
7.12006 4.88418 3.86916 0.040694 0.022152 0.011148
2.47546 6.83226 5.38290 0.035487 0.048294 -0.027645
5.75908 9.68030 3.49281 0.012876 0.007449 0.003468
4.40744 8.60020 3.03905 -0.027691 -0.010187 -0.007180
6.06807 8.23805 2.47362 0.017468 -0.004246 -0.015343
5.38125 7.79519 7.61547 -0.018797 0.017047 -0.004075
7.01515 7.40176 7.00497 0.001894 0.011009 -0.002106
6.26091 6.38374 8.27455 0.009773 -0.002538 0.019062
7.72817 5.73275 3.51742 0.003179 -0.021270 0.005095
7.25096 4.03141 3.19004 -0.003801 0.003956 0.002604
7.43907 4.59465 4.88273 -0.000318 -0.000261 -0.015728
2.74866 7.80041 5.83973 0.008001 -0.036259 -0.029706
2.24557 6.11290 6.18332 -0.000433 -0.019155 0.028368
1.57838 6.98154 4.76630 -0.025991 -0.003933 0.003574
4.80065 3.67043 3.76630 0.001324 0.002999 0.010229
-----------------------------------------------------------------------------------
total drift: -0.009709 0.017552 0.000433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0753596167 eV
energy without entropy= -116.0189951646 energy(sigma->0) = -116.05657147
d Force = 0.5550522E-04[ 0.434E-04, 0.676E-04] d Energy = 0.7178834E-04-0.163E-04
d Force = 0.8660249E-01[ 0.897E-01, 0.835E-01] d Ewald = 0.8660283E-01-0.335E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2556411E-03 (-0.5317464E-02)
number of electron 57.0000107 magnetization
augmentation part 3.0704783 magnetization
free energy = -0.116075619217E+03 energy without entropy= -0.116019255536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.7366707E-04 (-0.8883012E-04)
number of electron 57.0000107 magnetization
augmentation part 3.0706561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.2755
free energy = -0.116075692884E+03 energy without entropy= -0.116019329173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 252( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6916327E-05 (-0.3611679E-05)
number of electron 57.0000107 magnetization
augmentation part 3.0706561 magnetization
free energy = -0.116075685968E+03 energy without entropy= -0.116019322278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5975 2 -79.7746 3 -79.7828 4 -80.2359 5 -79.7161
6 -58.8547 7 -58.9010 8 -58.9691 9 -58.9231 10 -41.0916
11 -41.1217 12 -41.1377 13 -41.1464 14 -41.1282 15 -41.1533
16 -41.3243 17 -41.2078 18 -41.1994 19 -41.2325 20 -41.0973
21 -41.1755 22 -39.1516
E-fermi : -2.9342 XC(G=0): -2.5405 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2155 2.00000
2 -24.4413 2.00000
3 -24.2642 2.00000
4 -24.2000 2.00000
5 -16.6955 2.00000
6 -16.1156 2.00000
7 -16.0048 2.00000
8 -15.8941 2.00000
9 -12.5848 2.00000
10 -11.3923 2.00000
11 -11.2237 2.00000
12 -11.1852 2.00000
13 -10.3574 2.00000
14 -10.2276 2.00000
15 -10.1083 2.00000
16 -10.0691 2.00000
17 -10.0231 2.00000
18 -9.7840 2.00000
19 -9.6936 2.00000
20 -9.6177 2.00000
21 -7.5950 2.00000
22 -7.1444 2.00000
23 -6.8146 2.00000
24 -6.5972 2.00000
25 -6.4796 2.00000
26 -6.2151 2.00000
27 -6.0201 2.00000
28 -5.7344 2.00000
29 -2.9300 0.96391
30 -0.2326 -0.00000
31 0.7007 -0.00000
32 0.8583 -0.00000
33 1.0028 -0.00000
34 1.0619 -0.00000
35 1.1911 -0.00000
36 1.2869 -0.00000
37 1.8543 -0.00000
38 1.8865 -0.00000
39 2.0569 -0.00000
40 2.1248 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4417 2.00000
3 -24.2647 2.00000
4 -24.2005 2.00000
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band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2646 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.006 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.015 -0.006 0.001
-0.006 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.108
-0.010 -0.015 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.872 -6.840 0.006 0.102 -0.090 -0.009 -0.043 0.033
-6.840 3.819 0.037 -0.048 0.054 -0.004 0.022 -0.019
0.006 0.037 5.786 0.032 0.219 -1.895 -0.021 -0.099
0.102 -0.048 0.032 5.908 0.345 -0.021 -1.941 -0.147
-0.090 0.054 0.219 0.345 5.928 -0.099 -0.147 -1.928
-0.009 -0.004 -1.895 -0.021 -0.099 0.645 0.010 0.040
-0.043 0.022 -0.021 -1.941 -0.147 0.010 0.662 0.058
0.033 -0.019 -0.099 -0.147 -1.928 0.040 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.75116 343.06371 618.90528 -178.46447 61.22805 -53.08818
Hartree 1511.00370 1161.97492 1345.66127 -128.73516 35.25731 -50.69340
E(xc) -233.50872 -233.64516 -233.58736 -0.00406 0.13432 0.03341
Local -2956.72448 -2135.60796 -2584.31621 302.74476 -91.29110 105.48111
n-local -115.65854 -119.91616 -117.58022 -1.31516 0.58481 0.01802
augment 21.73412 22.84974 22.08922 0.34121 -0.37946 -0.09385
Kinetic 928.57530 945.00558 932.85972 5.48432 -5.50463 -1.62429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5799334 -4.0277893 -3.7207641 0.0514452 0.0293145 0.0328282
in kB -5.7356881 -6.4532327 -5.9613240 0.0824243 0.0469670 0.0525966
external PRESSURE = -6.0500816 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.190E+02 0.214E+01 -.127E+02 -.168E+02 -.107E+01 0.252E+00 -.217E+01 -.109E+01 0.575E-03 0.595E-02 0.800E-03
-.129E+03 -.196E+03 -.429E+02 0.148E+03 0.207E+03 0.683E+02 -.196E+02 -.108E+02 -.254E+02 0.488E-02 0.691E-02 0.167E-01
0.691E+00 0.165E+03 -.189E+03 -.791E+01 -.197E+03 0.196E+03 0.720E+01 0.316E+02 -.692E+01 0.607E-02 0.149E-01 0.152E-01
0.383E+02 0.172E+03 0.174E+03 -.614E+02 -.183E+03 -.195E+03 0.231E+02 0.117E+02 0.207E+02 0.176E-01 -.415E-02 -.220E-02
0.189E+03 0.887E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.651E+01 0.170E+02 0.302E+02 0.530E-02 -.157E-02 -.674E-02
0.876E+00 -.157E+03 0.158E+03 -.205E+01 0.161E+03 -.164E+03 0.117E+01 -.399E+01 0.562E+01 0.112E-02 -.320E-02 -.232E-03
-.827E+02 -.816E+02 -.186E+03 0.856E+02 0.859E+02 0.191E+03 -.294E+01 -.424E+01 -.488E+01 0.447E-03 0.735E-02 0.223E-04
-.189E+03 0.104E+03 0.490E+02 0.196E+03 -.106E+03 -.490E+02 -.701E+01 0.235E+01 0.249E-01 0.108E-02 -.370E-02 0.457E-02
0.190E+03 -.493E+02 -.847E+02 -.195E+03 0.514E+02 0.887E+02 0.526E+01 -.206E+01 -.399E+01 -.138E-04 -.529E-02 0.167E-02
-.171E+02 -.759E+02 0.773E+01 0.186E+02 0.813E+02 -.680E+01 -.146E+01 -.545E+01 -.922E+00 0.584E-03 -.763E-03 -.273E-03
0.605E+02 -.276E+02 0.418E+02 -.660E+02 0.274E+02 -.433E+02 0.545E+01 0.141E+00 0.143E+01 0.563E-03 -.510E-04 -.541E-04
-.361E+02 -.330E+01 0.693E+02 0.391E+02 0.133E+01 -.736E+02 -.300E+01 0.197E+01 0.428E+01 -.606E-03 -.681E-03 0.485E-03
0.286E+02 -.586E+02 -.440E+02 -.321E+02 0.629E+02 0.453E+02 0.347E+01 -.421E+01 -.130E+01 0.134E-02 0.607E-03 -.977E-03
-.693E+02 -.354E+02 -.119E+02 0.742E+02 0.376E+02 0.101E+02 -.484E+01 -.225E+01 0.184E+01 -.455E-03 0.751E-03 0.122E-04
-.208E+02 0.264E+02 -.699E+02 0.218E+02 -.294E+02 0.746E+02 -.997E+00 0.304E+01 -.471E+01 -.160E-03 0.153E-02 0.160E-03
-.632E+02 -.295E+02 0.322E+02 0.664E+02 0.338E+02 -.340E+02 -.315E+01 -.431E+01 0.181E+01 0.121E-02 0.220E-03 0.675E-03
-.295E+02 0.609E+02 0.462E+02 0.302E+02 -.653E+02 -.498E+02 -.678E+00 0.447E+01 0.353E+01 0.354E-03 -.101E-02 0.118E-02
-.474E+02 0.386E+02 -.487E+02 0.490E+02 -.401E+02 0.539E+02 -.165E+01 0.153E+01 -.520E+01 0.102E-03 0.190E-03 0.738E-03
0.197E+02 -.650E+02 -.380E+02 -.184E+02 0.699E+02 0.403E+02 -.128E+01 -.490E+01 -.231E+01 0.164E-02 -.259E-03 0.229E-02
0.405E+02 0.380E+02 -.567E+02 -.417E+02 -.417E+02 0.608E+02 0.118E+01 0.368E+01 -.409E+01 -.813E-03 -.425E-03 -.129E-02
0.688E+02 -.140E+02 0.269E+02 -.735E+02 0.148E+02 -.301E+02 0.465E+01 -.745E+00 0.318E+01 0.321E-03 0.829E-03 -.226E-03
0.219E+02 0.484E+02 0.127E+02 -.220E+02 -.484E+02 -.127E+02 0.592E-01 -.113E-01 0.273E-01 -.439E-03 -.410E-03 -.168E-02
-----------------------------------------------------------------------------------------------
-.117E+02 -.323E+02 -.118E+02 0.711E-13 0.149E-12 -.123E-12 0.117E+02 0.323E+02 0.118E+02 0.407E-01 0.177E-01 0.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10292 6.41106 4.84755 -0.002920 0.022470 -0.018129
5.73102 7.89340 4.51091 0.003007 -0.005874 -0.002925
5.49747 6.08891 6.39947 -0.008637 -0.010491 -0.010122
5.72716 5.23665 3.84652 -0.025397 0.009731 -0.001373
3.50350 6.32124 4.53344 0.008864 -0.010136 0.013644
5.47381 8.63532 3.31275 0.000365 -0.013930 0.015006
6.06881 6.97076 7.36722 -0.005937 -0.003458 -0.005432
7.12069 4.88479 3.86819 -0.004150 0.003592 0.004164
2.47583 6.83349 5.38224 -0.003672 -0.019551 -0.002995
5.75820 9.68078 3.49347 0.014442 0.009077 0.007804
4.40753 8.59959 3.03911 -0.016812 -0.008075 -0.004046
6.06866 8.23907 2.47367 0.009164 0.002808 -0.001480
5.38068 7.79405 7.61657 -0.007939 0.003514 -0.007353
7.01461 7.40178 7.00507 0.007200 0.010543 -0.003032
6.26149 6.38246 8.27458 0.010902 -0.006837 0.019349
7.72750 5.73329 3.51686 0.016565 -0.000873 -0.002334
7.25104 4.03244 3.18806 -0.004903 0.009520 0.007733
7.43976 4.59443 4.88111 0.001452 -0.001850 -0.007236
2.74695 7.80201 5.83655 0.018656 -0.004687 -0.017828
2.24761 6.11429 6.18537 0.006423 0.012720 -0.000707
1.57718 6.97868 4.76643 -0.018282 -0.001930 0.007264
4.80125 3.66914 3.77070 0.001609 0.003718 0.010027
-----------------------------------------------------------------------------------
total drift: -0.008369 0.021353 0.004411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0756859680 eV
energy without entropy= -116.0193222783 energy(sigma->0) = -116.05689807
d Force = 0.3187482E-03[ 0.154E-03, 0.483E-03] d Energy = 0.3263513E-03-0.760E-05
d Force =-0.2048853E+00[-0.204E+00,-0.206E+00] d Ewald =-0.2048850E+00-0.209E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000326 1 .order -0.000319 -0.000483 -0.000154
(g-gl).g = 0.725E-03 g.g = 0.143E-02 gl.gl = 0.140E-02
g(Force) = 0.143E-02 g(Stress)= 0.000E+00 ortho = 0.193E-03
gamma = 0.51938
trial = 0.31659
opt step = 0.46504 (harmonic = 0.46504) maximal distance =0.00645888
next E = -116.075715 (d E = -0.00035)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 1) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1997919E-04 (-0.1154148E-02)
number of electron 57.0000106 magnetization
augmentation part 3.0705662 magnetization
free energy = -0.116075712864E+03 energy without entropy= -0.116019349478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1565254E-04 (-0.1853525E-04)
number of electron 57.0000106 magnetization
augmentation part 3.0706713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
1.3562
free energy = -0.116075728516E+03 energy without entropy= -0.116019365079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 253( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.8962193E-06 (-0.6052402E-06)
number of electron 57.0000106 magnetization
augmentation part 3.0706713 magnetization
free energy = -0.116075727620E+03 energy without entropy= -0.116019364186E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5967 2 -79.7781 3 -79.7825 4 -80.2336 5 -79.7162
6 -58.8546 7 -58.9023 8 -58.9692 9 -58.9221 10 -41.0903
11 -41.1184 12 -41.1336 13 -41.1458 14 -41.1310 15 -41.1550
16 -41.3284 17 -41.2076 18 -41.2027 19 -41.2360 20 -41.0898
21 -41.1727 22 -39.1512
E-fermi : -2.9341 XC(G=0): -2.5404 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4388 2.00000
3 -24.2646 2.00000
4 -24.2045 2.00000
5 -16.6955 2.00000
6 -16.1158 2.00000
7 -16.0047 2.00000
8 -15.8936 2.00000
9 -12.5850 2.00000
10 -11.3926 2.00000
11 -11.2255 2.00000
12 -11.1847 2.00000
13 -10.3570 2.00000
14 -10.2269 2.00000
15 -10.1095 2.00000
16 -10.0677 2.00000
17 -10.0229 2.00000
18 -9.7833 2.00000
19 -9.6928 2.00000
20 -9.6193 2.00000
21 -7.5954 2.00000
22 -7.1444 2.00000
23 -6.8140 2.00000
24 -6.5984 2.00000
25 -6.4803 2.00000
26 -6.2144 2.00000
27 -6.0201 2.00000
28 -5.7340 2.00000
29 -2.9299 0.96385
30 -0.2329 -0.00000
31 0.7011 -0.00000
32 0.8581 -0.00000
33 1.0037 -0.00000
34 1.0620 -0.00000
35 1.1919 -0.00000
36 1.2856 -0.00000
37 1.8535 -0.00000
38 1.8851 -0.00000
39 2.0579 -0.00000
40 2.1248 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4392 2.00000
3 -24.2651 2.00000
4 -24.2050 2.00000
5 -16.6951 2.00000
6 -16.1157 2.00000
7 -16.0050 2.00000
8 -15.8953 2.00000
9 -12.5844 2.00000
10 -11.3923 2.00000
11 -11.2259 2.00000
12 -11.1842 2.00000
13 -10.3592 2.00000
14 -10.2275 2.00000
15 -10.1106 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.006 0.001
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0.001 0.001 0.001 0.002 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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0.007 0.036 5.790 0.031 0.220 -1.897 -0.021 -0.099
0.103 -0.048 0.031 5.911 0.344 -0.021 -1.942 -0.147
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0.032 -0.018 -0.099 -0.147 -1.928 0.040 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.66867 343.25009 618.89651 -178.50582 60.91176 -53.24089
Hartree 1511.08989 1162.05352 1345.58756 -128.78799 35.09851 -50.79954
E(xc) -233.50923 -233.64504 -233.58739 -0.00417 0.13362 0.03314
Local -2956.76141 -2135.84718 -2584.22728 302.85216 -90.83574 105.73799
n-local -115.65938 -119.91346 -117.57849 -1.31728 0.58280 0.01698
augment 21.73513 22.84966 22.09064 0.34144 -0.37849 -0.09342
Kinetic 928.58406 944.99447 932.86765 5.48573 -5.48712 -1.62196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6047468 -4.0104081 -3.7032737 0.0640803 0.0253236 0.0322909
in kB -5.7754436 -6.4253849 -5.9333011 0.1026681 0.0405729 0.0517358
external PRESSURE = -6.0447099 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.190E+02 0.211E+01 -.127E+02 -.168E+02 -.105E+01 0.241E+00 -.217E+01 -.109E+01 0.124E-02 0.269E-02 0.921E-03
-.129E+03 -.196E+03 -.430E+02 0.148E+03 0.206E+03 0.684E+02 -.196E+02 -.108E+02 -.254E+02 0.271E-02 0.296E-02 0.772E-02
0.658E+00 0.165E+03 -.189E+03 -.787E+01 -.197E+03 0.196E+03 0.720E+01 0.316E+02 -.692E+01 0.383E-02 0.753E-02 0.760E-02
0.382E+02 0.172E+03 0.174E+03 -.613E+02 -.183E+03 -.195E+03 0.231E+02 0.118E+02 0.207E+02 0.795E-02 -.133E-02 -.142E-02
0.189E+03 0.887E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.650E+01 0.170E+02 0.302E+02 0.311E-02 -.460E-03 -.267E-02
0.873E+00 -.157E+03 0.159E+03 -.205E+01 0.161E+03 -.164E+03 0.117E+01 -.400E+01 0.562E+01 0.838E-03 -.130E-02 -.509E-03
-.827E+02 -.816E+02 -.186E+03 0.856E+02 0.858E+02 0.191E+03 -.295E+01 -.423E+01 -.488E+01 0.570E-03 0.344E-02 -.481E-04
-.189E+03 0.104E+03 0.491E+02 0.196E+03 -.106E+03 -.491E+02 -.701E+01 0.234E+01 0.255E-01 0.119E-02 -.154E-02 0.196E-02
0.190E+03 -.494E+02 -.848E+02 -.195E+03 0.514E+02 0.888E+02 0.525E+01 -.208E+01 -.399E+01 0.263E-04 -.183E-02 0.120E-02
-.171E+02 -.759E+02 0.773E+01 0.186E+02 0.813E+02 -.680E+01 -.145E+01 -.545E+01 -.920E+00 0.362E-03 -.372E-03 -.171E-03
0.605E+02 -.276E+02 0.418E+02 -.660E+02 0.274E+02 -.433E+02 0.544E+01 0.143E+00 0.144E+01 0.344E-03 0.631E-05 -.823E-04
-.361E+02 -.334E+01 0.693E+02 0.391E+02 0.137E+01 -.736E+02 -.300E+01 0.197E+01 0.428E+01 -.196E-03 -.363E-03 0.157E-03
0.286E+02 -.586E+02 -.440E+02 -.321E+02 0.628E+02 0.453E+02 0.347E+01 -.421E+01 -.130E+01 0.809E-03 0.243E-03 -.479E-03
-.693E+02 -.354E+02 -.119E+02 0.741E+02 0.376E+02 0.101E+02 -.484E+01 -.225E+01 0.184E+01 -.279E-03 0.316E-03 0.557E-04
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-.632E+02 -.295E+02 0.322E+02 0.664E+02 0.338E+02 -.340E+02 -.315E+01 -.432E+01 0.181E+01 0.608E-03 0.462E-04 0.308E-03
-.295E+02 0.608E+02 0.463E+02 0.302E+02 -.653E+02 -.498E+02 -.677E+00 0.446E+01 0.353E+01 0.269E-03 -.422E-03 0.485E-03
-.474E+02 0.386E+02 -.487E+02 0.490E+02 -.401E+02 0.539E+02 -.165E+01 0.154E+01 -.520E+01 0.125E-03 0.190E-03 0.320E-03
0.197E+02 -.651E+02 -.379E+02 -.184E+02 0.700E+02 0.402E+02 -.128E+01 -.491E+01 -.231E+01 0.883E-03 -.937E-04 0.120E-02
0.404E+02 0.380E+02 -.567E+02 -.416E+02 -.416E+02 0.608E+02 0.117E+01 0.367E+01 -.409E+01 -.420E-03 -.176E-03 -.506E-03
0.688E+02 -.139E+02 0.269E+02 -.735E+02 0.147E+02 -.301E+02 0.465E+01 -.734E+00 0.317E+01 0.242E-04 0.478E-03 -.142E-03
0.219E+02 0.485E+02 0.126E+02 -.220E+02 -.484E+02 -.127E+02 0.591E-01 -.113E-01 0.271E-01 -.110E-03 -.166E-03 -.100E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.324E+02 -.118E+02 0.497E-13 -.426E-13 0.693E-13 0.116E+02 0.324E+02 0.118E+02 0.239E-01 0.106E-01 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10299 6.41125 4.84755 -0.010186 0.015907 -0.022239
5.73104 7.89331 4.51059 0.008862 -0.008300 0.009315
5.49746 6.08864 6.39921 -0.003684 -0.007333 -0.000582
5.72683 5.23681 3.84646 -0.011763 0.004950 -0.003352
3.50343 6.32144 4.53353 0.017182 -0.008258 0.010145
5.47394 8.63538 3.31331 -0.005314 -0.012219 -0.009298
6.06894 6.97028 7.36741 -0.017858 0.001800 -0.009268
7.12098 4.88508 3.86773 -0.025292 -0.004880 0.000874
2.47600 6.83406 5.38193 -0.021871 -0.051387 0.008222
5.75779 9.68100 3.49377 0.015299 0.009872 0.010266
4.40757 8.59930 3.03914 -0.011177 -0.007143 -0.001930
6.06894 8.23955 2.47370 0.005195 0.006288 0.005982
5.38042 7.79352 7.61709 -0.002281 -0.003333 -0.008753
7.01436 7.40180 7.00512 0.009609 0.010361 -0.003093
6.26177 6.38186 8.27459 0.011478 -0.008463 0.019307
7.72719 5.73354 3.51660 0.023304 0.009231 -0.005891
7.25108 4.03293 3.18713 -0.005360 0.012603 0.010482
7.44009 4.59433 4.88035 0.002452 -0.002497 -0.002991
2.74615 7.80277 5.83505 0.023846 0.011225 -0.011936
2.24857 6.11494 6.18634 0.009981 0.028154 -0.014620
1.57662 6.97734 4.76649 -0.014366 -0.000886 0.009146
4.80154 3.66853 3.77276 0.001943 0.004309 0.010213
-----------------------------------------------------------------------------------
total drift: -0.009484 0.019785 0.002439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0757276199 eV
energy without entropy= -116.0193641858 energy(sigma->0) = -116.05693981
d Force = 0.3787278E-04[ 0.342E-05, 0.723E-04] d Energy = 0.4165184E-04-0.378E-05
d Force =-0.9512353E-01[-0.948E-01,-0.954E-01] d Ewald =-0.9512351E-01-0.236E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1337945E-03 (-0.1526407E-02)
number of electron 57.0000103 magnetization
augmentation part 3.0704889 magnetization
free energy = -0.116075862311E+03 energy without entropy= -0.116019499201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2163855E-04 (-0.2657377E-04)
number of electron 57.0000103 magnetization
augmentation part 3.0707380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
1.1615
free energy = -0.116075883949E+03 energy without entropy= -0.116019520728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 254( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2503351E-05 (-0.8328048E-06)
number of electron 57.0000103 magnetization
augmentation part 3.0707380 magnetization
free energy = -0.116075881446E+03 energy without entropy= -0.116019518237E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5955 2 -79.7826 3 -79.7802 4 -80.2321 5 -79.7167
6 -58.8563 7 -58.9028 8 -58.9693 9 -58.9222 10 -41.0857
11 -41.1157 12 -41.1317 13 -41.1453 14 -41.1281 15 -41.1511
16 -41.3272 17 -41.2094 18 -41.2038 19 -41.2313 20 -41.0940
21 -41.1714 22 -39.1510
E-fermi : -2.9341 XC(G=0): -2.5399 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2158 2.00000
2 -24.4368 2.00000
3 -24.2646 2.00000
4 -24.2089 2.00000
5 -16.6954 2.00000
6 -16.1149 2.00000
7 -16.0034 2.00000
8 -15.8942 2.00000
9 -12.5849 2.00000
10 -11.3931 2.00000
11 -11.2265 2.00000
12 -11.1837 2.00000
13 -10.3558 2.00000
14 -10.2267 2.00000
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16 -10.0680 2.00000
17 -10.0221 2.00000
18 -9.7835 2.00000
19 -9.6923 2.00000
20 -9.6190 2.00000
21 -7.5957 2.00000
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23 -6.8144 2.00000
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27 -6.0197 2.00000
28 -5.7343 2.00000
29 -2.9298 0.96378
30 -0.2332 -0.00000
31 0.7014 -0.00000
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34 1.0615 -0.00000
35 1.1929 -0.00000
36 1.2851 -0.00000
37 1.8528 -0.00000
38 1.8852 -0.00000
39 2.0595 -0.00000
40 2.1248 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4372 2.00000
3 -24.2651 2.00000
4 -24.2093 2.00000
5 -16.6950 2.00000
6 -16.1148 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2651 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2162 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4372 2.00000
3 -24.2650 2.00000
4 -24.2094 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2647 2.00000
4 -24.2090 2.00000
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25 -6.4798 2.00000
26 -6.2118 2.00000
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28 -5.7353 2.00000
29 -2.9374 1.02825
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38 2.0860 -0.00000
39 2.2592 -0.00000
40 2.2987 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.887 -6.849 0.010 0.097 -0.089 -0.010 -0.041 0.033
-6.849 3.824 0.034 -0.045 0.053 -0.003 0.020 -0.018
0.010 0.034 5.797 0.030 0.223 -1.900 -0.020 -0.100
0.097 -0.045 0.030 5.909 0.343 -0.020 -1.941 -0.146
-0.089 0.053 0.223 0.343 5.934 -0.100 -0.146 -1.930
-0.010 -0.003 -1.900 -0.020 -0.100 0.647 0.009 0.040
-0.041 0.020 -0.020 -1.941 -0.146 0.009 0.662 0.058
0.033 -0.018 -0.100 -0.146 -1.930 0.040 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.85743 343.41639 618.74216 -178.42040 60.52035 -53.50075
Hartree 1511.24483 1162.13729 1345.55062 -128.77218 34.92981 -50.95594
E(xc) -233.50774 -233.64374 -233.58552 -0.00433 0.13258 0.03315
Local -2957.11279 -2136.09523 -2584.04688 302.75515 -90.31560 106.14385
n-local -115.63695 -119.89001 -117.58087 -1.31146 0.57872 0.01053
augment 21.73497 22.84955 22.09357 0.34074 -0.37650 -0.09231
Kinetic 928.53417 944.97564 932.88233 5.47548 -5.45279 -1.61623
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6385563 -4.0025851 -3.6970647 0.0630022 0.0165656 0.0222978
in kB -5.8296124 -6.4128512 -5.9233533 0.1009408 0.0265410 0.0357250
external PRESSURE = -6.0552723 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.189E+02 0.207E+01 -.127E+02 -.167E+02 -.101E+01 0.249E+00 -.218E+01 -.107E+01 0.621E-03 0.399E-02 -.476E-03
-.129E+03 -.196E+03 -.431E+02 0.148E+03 0.206E+03 0.685E+02 -.196E+02 -.108E+02 -.254E+02 -.129E-03 0.103E-01 0.369E-02
0.600E+00 0.165E+03 -.189E+03 -.781E+01 -.197E+03 0.196E+03 0.720E+01 0.316E+02 -.690E+01 0.386E-02 0.139E-01 0.682E-02
0.381E+02 0.172E+03 0.174E+03 -.612E+02 -.184E+03 -.195E+03 0.231E+02 0.118E+02 0.207E+02 0.149E-01 -.360E-02 -.273E-02
0.189E+03 0.887E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.649E+01 0.170E+02 0.302E+02 -.933E-02 0.206E-02 -.810E-02
0.905E+00 -.157E+03 0.159E+03 -.208E+01 0.162E+03 -.164E+03 0.117E+01 -.400E+01 0.562E+01 -.382E-03 0.495E-03 -.175E-02
-.826E+02 -.815E+02 -.186E+03 0.856E+02 0.857E+02 0.191E+03 -.294E+01 -.423E+01 -.488E+01 0.217E-02 0.436E-02 0.716E-03
-.188E+03 0.104E+03 0.491E+02 0.195E+03 -.106E+03 -.491E+02 -.701E+01 0.234E+01 0.237E-01 0.243E-02 -.446E-03 0.259E-02
0.190E+03 -.494E+02 -.847E+02 -.195E+03 0.514E+02 0.887E+02 0.526E+01 -.207E+01 -.399E+01 -.296E-06 0.198E-02 -.891E-03
-.171E+02 -.759E+02 0.773E+01 0.185E+02 0.813E+02 -.680E+01 -.145E+01 -.545E+01 -.918E+00 0.383E-04 -.101E-02 -.578E-03
0.605E+02 -.275E+02 0.419E+02 -.660E+02 0.274E+02 -.433E+02 0.544E+01 0.144E+00 0.144E+01 0.736E-03 0.156E-03 -.598E-04
-.361E+02 -.338E+01 0.693E+02 0.391E+02 0.143E+01 -.736E+02 -.300E+01 0.196E+01 0.428E+01 -.565E-03 -.168E-03 0.253E-03
0.286E+02 -.586E+02 -.440E+02 -.321E+02 0.628E+02 0.453E+02 0.347E+01 -.421E+01 -.130E+01 0.949E-03 0.596E-03 -.467E-03
-.693E+02 -.354E+02 -.119E+02 0.741E+02 0.377E+02 0.101E+02 -.484E+01 -.225E+01 0.184E+01 -.515E-03 0.360E-03 0.215E-03
-.208E+02 0.264E+02 -.699E+02 0.218E+02 -.294E+02 0.746E+02 -.100E+01 0.304E+01 -.471E+01 -.791E-04 0.137E-02 -.358E-03
-.632E+02 -.295E+02 0.322E+02 0.663E+02 0.338E+02 -.340E+02 -.315E+01 -.431E+01 0.181E+01 0.370E-03 -.371E-03 0.607E-03
-.295E+02 0.608E+02 0.463E+02 0.302E+02 -.653E+02 -.498E+02 -.678E+00 0.446E+01 0.354E+01 0.558E-03 -.687E-03 0.678E-03
-.474E+02 0.386E+02 -.486E+02 0.491E+02 -.401E+02 0.538E+02 -.166E+01 0.154E+01 -.520E+01 0.361E-03 0.130E-03 -.737E-04
0.198E+02 -.652E+02 -.378E+02 -.185E+02 0.701E+02 0.401E+02 -.128E+01 -.491E+01 -.230E+01 0.472E-03 -.569E-03 0.956E-03
0.404E+02 0.379E+02 -.568E+02 -.416E+02 -.416E+02 0.609E+02 0.116E+01 0.367E+01 -.410E+01 -.853E-03 -.519E-03 -.201E-03
0.688E+02 -.138E+02 0.269E+02 -.735E+02 0.146E+02 -.300E+02 0.465E+01 -.727E+00 0.317E+01 0.508E-03 0.946E-03 -.271E-03
0.219E+02 0.485E+02 0.126E+02 -.219E+02 -.485E+02 -.126E+02 0.590E-01 -.113E-01 0.271E-01 -.905E-04 -.261E-03 -.114E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.325E+02 -.118E+02 -.107E-13 -.711E-13 0.977E-13 0.116E+02 0.325E+02 0.118E+02 0.160E-01 0.330E-01 -.578E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10291 6.41172 4.84717 -0.006851 -0.002427 -0.005949
5.73120 7.89307 4.51038 0.014459 -0.000864 0.014918
5.49740 6.08821 6.39890 -0.000437 -0.000580 0.001407
5.72628 5.23706 3.84633 0.005223 -0.001609 -0.006570
3.50363 6.32152 4.53381 0.005740 -0.009308 0.003495
5.47399 8.63524 3.31377 -0.008664 0.007362 -0.023282
6.06879 6.96977 7.36747 -0.010301 -0.001118 -0.004024
7.12089 4.88532 3.86724 -0.031357 0.006430 -0.004141
2.47583 6.83385 5.38173 -0.017470 -0.028573 0.004163
5.75758 9.68142 3.49429 0.010656 -0.002815 0.009211
4.40743 8.59886 3.03914 -0.002646 -0.006390 0.000676
6.06934 8.24019 2.47383 0.002906 0.006347 0.009320
5.38008 7.79287 7.61752 -0.001362 -0.006270 -0.009024
7.01424 7.40198 7.00513 0.002041 0.005859 -0.000580
6.26226 6.38105 8.27493 0.007731 -0.001644 0.005780
7.72723 5.73398 3.51621 0.018193 0.006527 -0.004143
7.25103 4.03368 3.18626 -0.006978 0.008763 0.007542
7.44050 4.59417 4.87945 0.000407 -0.002932 0.001302
2.74564 7.80380 5.83318 0.018931 0.003740 -0.013712
2.24981 6.11614 6.18718 0.007052 0.019005 -0.006600
1.57574 6.97582 4.76671 -0.009140 -0.003965 0.010063
4.80189 3.66793 3.77525 0.001866 0.004463 0.010147
-----------------------------------------------------------------------------------
total drift: -0.009978 0.021831 0.004166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0758814457 eV
energy without entropy= -116.0195182368 energy(sigma->0) = -116.05709371
d Force = 0.1531002E-03[ 0.114E-03, 0.192E-03] d Energy = 0.1538259E-03-0.726E-06
d Force =-0.2007025E+00[-0.200E+00,-0.201E+00] d Ewald =-0.2007025E+00 0.173E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000154 1 .order -0.000153 -0.000192 -0.000114
(g-gl).g = 0.687E-03 g.g = 0.543E-03 gl.gl = 0.143E-02
g(Force) = 0.543E-03 g(Stress)= 0.000E+00 ortho = 0.230E-04
gamma = 0.48177
trial = 0.34628
opt step = 0.85673 (harmonic = 0.85673) maximal distance =0.00615466
next E = -116.075965 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3407085E-04 (-0.3309954E-02)
number of electron 57.0000099 magnetization
augmentation part 3.0703831 magnetization
free energy = -0.116075918020E+03 energy without entropy= -0.116019555296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4516429E-04 (-0.5700629E-04)
number of electron 57.0000099 magnetization
augmentation part 3.0707671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
free energy = -0.116075963184E+03 energy without entropy= -0.116019600298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 255( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6054889E-05 (-0.1750328E-05)
number of electron 57.0000099 magnetization
augmentation part 3.0707671 magnetization
free energy = -0.116075957129E+03 energy without entropy= -0.116019594265E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5935 2 -79.7887 3 -79.7768 4 -80.2306 5 -79.7176
6 -58.8591 7 -58.9033 8 -58.9695 9 -58.9229 10 -41.0798
11 -41.1125 12 -41.1294 13 -41.1434 14 -41.1233 15 -41.1450
16 -41.3258 17 -41.2119 18 -41.2053 19 -41.2260 20 -41.1000
21 -41.1701 22 -39.1507
E-fermi : -2.9341 XC(G=0): -2.5393 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2167 2.00000
2 -24.4342 2.00000
3 -24.2650 2.00000
4 -24.2145 2.00000
5 -16.6954 2.00000
6 -16.1136 2.00000
7 -16.0014 2.00000
8 -15.8952 2.00000
9 -12.5849 2.00000
10 -11.3940 2.00000
11 -11.2278 2.00000
12 -11.1824 2.00000
13 -10.3542 2.00000
14 -10.2266 2.00000
15 -10.1072 2.00000
16 -10.0684 2.00000
17 -10.0208 2.00000
18 -9.7839 2.00000
19 -9.6916 2.00000
20 -9.6185 2.00000
21 -7.5963 2.00000
22 -7.1431 2.00000
23 -6.8153 2.00000
24 -6.5950 2.00000
25 -6.4825 2.00000
26 -6.2178 2.00000
27 -6.0191 2.00000
28 -5.7348 2.00000
29 -2.9298 0.96368
30 -0.2335 -0.00000
31 0.7019 -0.00000
32 0.8581 -0.00000
33 1.0056 -0.00000
34 1.0607 -0.00000
35 1.1937 -0.00000
36 1.2853 -0.00000
37 1.8516 -0.00000
38 1.8862 -0.00000
39 2.0610 -0.00000
40 2.1248 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4347 2.00000
3 -24.2655 2.00000
4 -24.2150 2.00000
5 -16.6950 2.00000
6 -16.1134 2.00000
7 -16.0017 2.00000
8 -15.8970 2.00000
9 -12.5842 2.00000
10 -11.3937 2.00000
11 -11.2283 2.00000
12 -11.1820 2.00000
13 -10.3564 2.00000
14 -10.2273 2.00000
15 -10.1083 2.00000
16 -10.0677 2.00000
17 -10.0205 2.00000
18 -9.7843 2.00000
19 -9.6950 2.00000
20 -9.6191 2.00000
21 -7.5988 2.00000
22 -7.1403 2.00000
23 -6.8159 2.00000
24 -6.5957 2.00000
25 -6.4846 2.00000
26 -6.2185 2.00000
27 -6.0192 2.00000
28 -5.7377 2.00000
29 -2.9315 0.97819
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34 1.3447 -0.00000
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38 1.6376 -0.00000
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40 2.1161 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4346 2.00000
3 -24.2654 2.00000
4 -24.2150 2.00000
5 -16.6955 2.00000
6 -16.1140 2.00000
7 -16.0017 2.00000
8 -15.8954 2.00000
9 -12.5853 2.00000
10 -11.3947 2.00000
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band No. band energies occupation
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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3 -24.2651 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
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0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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0.014 0.032 5.809 0.028 0.228 -1.904 -0.020 -0.102
0.089 -0.041 0.028 5.906 0.340 -0.020 -1.940 -0.145
-0.092 0.055 0.228 0.340 5.943 -0.102 -0.145 -1.934
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0.034 -0.019 -0.102 -0.145 -1.934 0.041 0.057 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.13467 343.66046 618.51494 -178.29459 59.94307 -53.88311
Hartree 1511.47133 1162.25823 1345.49508 -128.75086 34.67962 -51.18649
E(xc) -233.50508 -233.64132 -233.58231 -0.00460 0.13107 0.03314
Local -2957.62783 -2136.45954 -2583.78221 302.61391 -89.54631 106.74135
n-local -115.60455 -119.85579 -117.58598 -1.30291 0.57121 0.00160
augment 21.73461 22.84916 22.09748 0.33970 -0.37357 -0.09068
Kinetic 928.46228 944.94766 932.90410 5.45972 -5.40241 -1.60814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6870435 -3.9936051 -3.6913660 0.0603836 0.0026792 0.0076709
in kB -5.9072975 -6.3984635 -5.9142229 0.0967453 0.0042926 0.0122902
external PRESSURE = -6.0733280 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.188E+02 0.199E+01 -.126E+02 -.166E+02 -.940E+00 0.259E+00 -.219E+01 -.103E+01 0.188E-04 0.623E-02 -.113E-02
-.129E+03 -.196E+03 -.431E+02 0.149E+03 0.206E+03 0.686E+02 -.196E+02 -.108E+02 -.254E+02 -.708E-03 0.148E-01 0.534E-02
0.515E+00 0.165E+03 -.189E+03 -.772E+01 -.197E+03 0.196E+03 0.720E+01 0.316E+02 -.686E+01 0.432E-02 0.200E-01 0.870E-02
0.380E+02 0.172E+03 0.174E+03 -.611E+02 -.184E+03 -.195E+03 0.231E+02 0.118E+02 0.207E+02 0.202E-01 -.483E-02 -.373E-02
0.189E+03 0.887E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.647E+01 0.170E+02 0.301E+02 -.131E-01 0.301E-02 -.116E-01
0.952E+00 -.158E+03 0.159E+03 -.214E+01 0.162E+03 -.164E+03 0.117E+01 -.399E+01 0.561E+01 -.792E-03 0.618E-03 -.249E-02
-.826E+02 -.814E+02 -.186E+03 0.855E+02 0.856E+02 0.191E+03 -.293E+01 -.422E+01 -.487E+01 0.252E-02 0.679E-02 0.292E-03
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0.190E+03 -.494E+02 -.846E+02 -.195E+03 0.514E+02 0.886E+02 0.527E+01 -.205E+01 -.400E+01 -.447E-03 0.216E-02 -.130E-02
-.170E+02 -.758E+02 0.772E+01 0.185E+02 0.813E+02 -.679E+01 -.144E+01 -.544E+01 -.915E+00 0.343E-04 -.143E-02 -.811E-03
0.605E+02 -.275E+02 0.419E+02 -.659E+02 0.274E+02 -.433E+02 0.543E+01 0.146E+00 0.144E+01 0.966E-03 0.198E-03 -.289E-04
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0.286E+02 -.585E+02 -.440E+02 -.321E+02 0.627E+02 0.453E+02 0.346E+01 -.421E+01 -.131E+01 0.120E-02 0.101E-02 -.795E-03
-.692E+02 -.354E+02 -.119E+02 0.740E+02 0.377E+02 0.101E+02 -.483E+01 -.225E+01 0.184E+01 -.658E-03 0.677E-03 0.121E-03
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-.632E+02 -.295E+02 0.321E+02 0.663E+02 0.338E+02 -.339E+02 -.314E+01 -.431E+01 0.180E+01 0.634E-03 -.436E-03 0.885E-03
-.295E+02 0.608E+02 0.463E+02 0.302E+02 -.652E+02 -.499E+02 -.679E+00 0.446E+01 0.354E+01 0.806E-03 -.111E-02 0.110E-02
-.474E+02 0.386E+02 -.486E+02 0.491E+02 -.402E+02 0.538E+02 -.166E+01 0.154E+01 -.520E+01 0.565E-03 0.504E-04 -.117E-03
0.198E+02 -.652E+02 -.377E+02 -.185E+02 0.701E+02 0.399E+02 -.127E+01 -.491E+01 -.228E+01 0.592E-03 -.884E-03 0.129E-02
0.403E+02 0.378E+02 -.570E+02 -.415E+02 -.415E+02 0.611E+02 0.116E+01 0.367E+01 -.412E+01 -.127E-02 -.715E-03 -.517E-03
0.689E+02 -.137E+02 0.268E+02 -.735E+02 0.144E+02 -.300E+02 0.465E+01 -.718E+00 0.316E+01 0.805E-03 0.131E-02 -.341E-03
0.219E+02 0.485E+02 0.125E+02 -.219E+02 -.485E+02 -.125E+02 0.590E-01 -.113E-01 0.271E-01 -.245E-03 -.473E-03 -.150E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.326E+02 -.118E+02 -.249E-13 0.711E-14 -.213E-13 0.116E+02 0.326E+02 0.118E+02 0.179E-01 0.475E-01 -.265E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10278 6.41242 4.84660 -0.001862 -0.028571 0.018035
5.73145 7.89273 4.51008 0.022538 0.010622 0.023517
5.49730 6.08759 6.39844 0.003792 0.009492 0.004448
5.72545 5.23743 3.84615 0.031014 -0.012167 -0.011744
3.50392 6.32163 4.53421 -0.011654 -0.011201 -0.006443
5.47408 8.63504 3.31446 -0.013175 0.036388 -0.045465
6.06856 6.96902 7.36755 0.001335 -0.005977 0.003929
7.12076 4.88568 3.86651 -0.039829 0.022976 -0.010333
2.47557 6.83354 5.38142 -0.010717 0.006607 -0.002191
5.75728 9.68203 3.49505 0.003569 -0.022274 0.007613
4.40722 8.59821 3.03914 0.010343 -0.005048 0.004584
6.06993 8.24114 2.47402 -0.000616 0.006642 0.014343
5.37959 7.79190 7.61816 0.000031 -0.010485 -0.009280
7.01407 7.40226 7.00513 -0.009537 -0.001054 0.003413
6.26300 6.37985 8.27543 0.002024 0.008913 -0.014744
7.72729 5.73463 3.51563 0.010193 0.002013 -0.001193
7.25096 4.03480 3.18499 -0.009176 0.002986 0.003064
7.44110 4.59393 4.87811 -0.002665 -0.003343 0.007481
2.74490 7.80532 5.83041 0.011432 -0.008266 -0.016674
2.25164 6.11791 6.18841 0.002478 0.005202 0.006118
1.57446 6.97358 4.76704 -0.001176 -0.008154 0.011593
4.80241 3.66703 3.77892 0.001658 0.004700 0.009931
-----------------------------------------------------------------------------------
total drift: -0.010797 0.022939 0.004828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0759571293 eV
energy without entropy= -116.0195942651 energy(sigma->0) = -116.05716951
d Force = 0.8080902E-04[-0.690E-05, 0.169E-03] d Energy = 0.7568361E-04 0.513E-05
d Force =-0.2940831E+00[-0.293E+00,-0.295E+00] d Ewald =-0.2940833E+00 0.175E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1390236E-03 (-0.1837944E-02)
number of electron 57.0000096 magnetization
augmentation part 3.0705347 magnetization
free energy = -0.116076102208E+03 energy without entropy= -0.116019739014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1939917E-04 (-0.2637336E-04)
number of electron 57.0000096 magnetization
augmentation part 3.0707043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
1.3664
free energy = -0.116076121607E+03 energy without entropy= -0.116019758338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 256( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1751732E-05 (-0.1131595E-05)
number of electron 57.0000096 magnetization
augmentation part 3.0707043 magnetization
free energy = -0.116076119855E+03 energy without entropy= -0.116019756560E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5928 2 -79.7889 3 -79.7755 4 -80.2307 5 -79.7188
6 -58.8598 7 -58.9036 8 -58.9687 9 -58.9229 10 -41.0834
11 -41.1174 12 -41.1338 13 -41.1432 14 -41.1211 15 -41.1436
16 -41.3215 17 -41.2098 18 -41.2002 19 -41.2246 20 -41.1039
21 -41.1720 22 -39.1506
E-fermi : -2.9342 XC(G=0): -2.5389 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2172 2.00000
2 -24.4363 2.00000
3 -24.2652 2.00000
4 -24.2115 2.00000
5 -16.6952 2.00000
6 -16.1133 2.00000
7 -16.0023 2.00000
8 -15.8947 2.00000
9 -12.5850 2.00000
10 -11.3940 2.00000
11 -11.2267 2.00000
12 -11.1830 2.00000
13 -10.3539 2.00000
14 -10.2269 2.00000
15 -10.1070 2.00000
16 -10.0690 2.00000
17 -10.0204 2.00000
18 -9.7848 2.00000
19 -9.6925 2.00000
20 -9.6183 2.00000
21 -7.5942 2.00000
22 -7.1436 2.00000
23 -6.8149 2.00000
24 -6.5940 2.00000
25 -6.4825 2.00000
26 -6.2191 2.00000
27 -6.0194 2.00000
28 -5.7355 2.00000
29 -2.9300 0.96380
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31 0.7014 -0.00000
32 0.8586 -0.00000
33 1.0058 -0.00000
34 1.0602 -0.00000
35 1.1942 -0.00000
36 1.2859 -0.00000
37 1.8517 -0.00000
38 1.8871 -0.00000
39 2.0615 -0.00000
40 2.1248 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2176 2.00000
2 -24.4368 2.00000
3 -24.2657 2.00000
4 -24.2120 2.00000
5 -16.6947 2.00000
6 -16.1131 2.00000
7 -16.0026 2.00000
8 -15.8964 2.00000
9 -12.5844 2.00000
10 -11.3937 2.00000
11 -11.2272 2.00000
12 -11.1826 2.00000
13 -10.3561 2.00000
14 -10.2276 2.00000
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18 -9.7851 2.00000
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24 -6.5947 2.00000
25 -6.4845 2.00000
26 -6.2198 2.00000
27 -6.0195 2.00000
28 -5.7383 2.00000
29 -2.9317 0.97831
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40 2.1153 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2176 2.00000
2 -24.4368 2.00000
3 -24.2657 2.00000
4 -24.2120 2.00000
5 -16.6953 2.00000
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9 -12.5854 2.00000
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14 -10.2264 2.00000
15 -10.1100 2.00000
16 -10.0696 2.00000
17 -10.0208 2.00000
18 -9.7860 2.00000
19 -9.6928 2.00000
20 -9.6190 2.00000
21 -7.5955 2.00000
22 -7.1447 2.00000
23 -6.8166 2.00000
24 -6.5950 2.00000
25 -6.4801 2.00000
26 -6.2172 2.00000
27 -6.0204 2.00000
28 -5.7363 2.00000
29 -2.9378 1.03006
30 -0.0853 -0.00000
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35 1.2017 -0.00000
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37 1.5927 -0.00000
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39 2.0095 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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40 2.2987 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.905 -6.860 0.013 0.090 -0.094 -0.011 -0.038 0.035
-6.860 3.830 0.033 -0.041 0.056 -0.003 0.019 -0.019
0.013 0.033 5.809 0.028 0.229 -1.904 -0.020 -0.103
0.090 -0.041 0.028 5.906 0.340 -0.020 -1.940 -0.145
-0.094 0.056 0.229 0.340 5.947 -0.102 -0.145 -1.935
-0.011 -0.003 -1.904 -0.020 -0.102 0.648 0.009 0.041
-0.038 0.019 -0.020 -1.940 -0.145 0.009 0.662 0.057
0.035 -0.019 -0.103 -0.145 -1.935 0.041 0.057 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.57924 343.47128 618.28590 -178.26281 59.90765 -54.01922
Hartree 1511.56042 1162.23217 1345.46031 -128.72197 34.61178 -51.29527
E(xc) -233.50275 -233.64081 -233.58236 -0.00462 0.13090 0.03309
Local -2958.09121 -2136.27132 -2583.56158 302.54683 -89.43643 106.98645
n-local -115.60487 -119.86145 -117.58620 -1.29912 0.56601 0.00318
augment 21.73289 22.85065 22.09900 0.33942 -0.37279 -0.09068
Kinetic 928.40218 944.97857 932.93799 5.44559 -5.39065 -1.62076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6765726 -3.9933928 -3.6994135 0.0433217 0.0164688 -0.0032034
in kB -5.8905212 -6.3981235 -5.9271165 0.0694091 0.0263859 -0.0051324
external PRESSURE = -6.0719204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.187E+02 0.203E+01 -.126E+02 -.165E+02 -.970E+00 0.266E+00 -.220E+01 -.104E+01 -.203E-02 0.258E-03 -.188E-02
-.129E+03 -.196E+03 -.431E+02 0.149E+03 0.207E+03 0.685E+02 -.197E+02 -.108E+02 -.254E+02 -.102E-01 0.145E-02 -.690E-02
0.488E+00 0.165E+03 -.189E+03 -.768E+01 -.197E+03 0.196E+03 0.720E+01 0.316E+02 -.685E+01 -.954E-03 0.529E-02 0.454E-02
0.382E+02 0.172E+03 0.174E+03 -.613E+02 -.184E+03 -.195E+03 0.231E+02 0.118E+02 0.207E+02 -.290E-02 0.245E-02 0.303E-03
0.189E+03 0.887E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.646E+01 0.170E+02 0.301E+02 -.318E-02 0.318E-02 -.515E-02
0.103E+01 -.158E+03 0.159E+03 -.222E+01 0.162E+03 -.164E+03 0.118E+01 -.400E+01 0.562E+01 -.181E-02 -.148E-03 -.386E-02
-.826E+02 -.813E+02 -.186E+03 0.855E+02 0.855E+02 0.191E+03 -.293E+01 -.422E+01 -.487E+01 0.219E-03 0.294E-02 0.541E-03
-.188E+03 0.104E+03 0.492E+02 0.195E+03 -.106E+03 -.493E+02 -.699E+01 0.235E+01 0.267E-01 0.145E-02 -.119E-02 0.228E-02
0.190E+03 -.494E+02 -.845E+02 -.196E+03 0.514E+02 0.885E+02 0.527E+01 -.204E+01 -.400E+01 0.470E-03 0.283E-03 -.806E-03
-.170E+02 -.758E+02 0.767E+01 0.185E+02 0.813E+02 -.674E+01 -.145E+01 -.544E+01 -.921E+00 -.144E-04 -.624E-04 -.945E-03
0.605E+02 -.275E+02 0.419E+02 -.659E+02 0.273E+02 -.433E+02 0.543E+01 0.152E+00 0.144E+01 -.150E-03 0.703E-04 -.505E-03
-.361E+02 -.347E+01 0.693E+02 0.392E+02 0.152E+01 -.736E+02 -.301E+01 0.196E+01 0.428E+01 -.537E-03 -.275E-03 -.504E-03
0.286E+02 -.585E+02 -.440E+02 -.321E+02 0.627E+02 0.453E+02 0.347E+01 -.420E+01 -.131E+01 0.337E-03 0.663E-03 -.125E-03
-.692E+02 -.354E+02 -.120E+02 0.740E+02 0.377E+02 0.101E+02 -.482E+01 -.226E+01 0.183E+01 -.179E-03 0.324E-03 0.284E-03
-.209E+02 0.264E+02 -.698E+02 0.219E+02 -.294E+02 0.744E+02 -.101E+01 0.303E+01 -.469E+01 -.293E-03 0.850E-03 0.216E-03
-.632E+02 -.295E+02 0.321E+02 0.663E+02 0.338E+02 -.339E+02 -.315E+01 -.430E+01 0.180E+01 0.792E-04 -.465E-03 0.343E-03
-.295E+02 0.608E+02 0.464E+02 0.302E+02 -.652E+02 -.499E+02 -.683E+00 0.446E+01 0.354E+01 0.254E-03 -.658E-03 0.623E-03
-.475E+02 0.386E+02 -.486E+02 0.491E+02 -.402E+02 0.537E+02 -.167E+01 0.155E+01 -.519E+01 -.354E-04 0.628E-04 -.371E-03
0.198E+02 -.653E+02 -.375E+02 -.185E+02 0.702E+02 0.398E+02 -.127E+01 -.491E+01 -.227E+01 0.206E-03 -.666E-03 0.943E-03
0.403E+02 0.378E+02 -.571E+02 -.414E+02 -.414E+02 0.612E+02 0.115E+01 0.366E+01 -.413E+01 -.563E-03 -.431E-03 -.520E-03
0.689E+02 -.136E+02 0.268E+02 -.735E+02 0.143E+02 -.300E+02 0.466E+01 -.710E+00 0.316E+01 0.715E-03 0.885E-03 -.403E-03
0.218E+02 0.485E+02 0.124E+02 -.219E+02 -.485E+02 -.124E+02 0.589E-01 -.112E-01 0.270E-01 -.224E-03 0.281E-03 -.105E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.326E+02 -.118E+02 -.711E-13 -.213E-13 -.124E-13 0.116E+02 0.326E+02 0.118E+02 -.194E-01 0.151E-01 -.129E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10265 6.41246 4.84649 0.004264 -0.028367 0.019603
5.73198 7.89265 4.51024 0.015317 0.016270 0.010966
5.49729 6.08729 6.39819 0.005879 0.009719 0.009566
5.72535 5.23750 3.84582 0.019882 -0.006420 -0.010533
3.50395 6.32154 4.53439 -0.018618 -0.012793 -0.012507
5.47392 8.63547 3.31422 -0.005338 0.023118 -0.023332
6.06842 6.96838 7.36768 0.007675 -0.002491 0.003914
7.12003 4.88630 3.86582 -0.011145 0.017864 -0.003347
2.47522 6.83342 5.38116 0.002124 0.021081 -0.004296
5.75712 9.68212 3.49572 0.001010 -0.017304 0.005790
4.40723 8.59766 3.03921 0.007088 -0.002603 0.002804
6.07035 8.24193 2.47439 0.001188 0.004649 0.007770
5.37923 7.79104 7.61847 0.000236 -0.011695 -0.007864
7.01379 7.40244 7.00519 -0.015342 -0.004822 0.005385
6.26356 6.37913 8.27555 -0.000724 0.010900 -0.020991
7.72750 5.73512 3.51520 0.001217 -0.002059 0.001392
7.25077 4.03564 3.18412 -0.010360 0.002564 0.001416
7.44149 4.59371 4.87728 -0.009141 0.001265 -0.001394
2.74455 7.80628 5.82816 0.006100 -0.011345 -0.016667
2.25300 6.11926 6.18940 -0.001028 -0.002662 0.014248
1.57351 6.97183 4.76745 -0.001667 -0.009340 0.008230
4.80281 3.66646 3.78171 0.001381 0.004472 0.009846
-----------------------------------------------------------------------------------
total drift: -0.010240 0.020913 0.005673
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0761198553 eV
energy without entropy= -116.0197565604 energy(sigma->0) = -116.05733209
d Force = 0.1626029E-03[ 0.126E-03, 0.199E-03] d Energy = 0.1627260E-03-0.123E-06
d Force =-0.2634886E-01[-0.256E-01,-0.270E-01] d Ewald =-0.2634889E-01 0.250E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000163 1 .order -0.000163 -0.000199 -0.000126
(g-gl).g = 0.600E-03 g.g = 0.614E-03 gl.gl = 0.543E-03
g(Force) = 0.614E-03 g(Stress)= 0.000E+00 ortho =-0.135E-04
gamma = 1.10564
trial = 0.33197
opt step = 0.91053 (harmonic = 0.91053) maximal distance =0.00766847
next E = -116.076230 (d E = -0.00027)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5144853E-04 (-0.5624333E-02)
number of electron 57.0000091 magnetization
augmentation part 3.0705351 magnetization
free energy = -0.116076173056E+03 energy without entropy= -0.116019809267E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6275704E-04 (-0.8340017E-04)
number of electron 57.0000091 magnetization
augmentation part 3.0708230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.2807
free energy = -0.116076235813E+03 energy without entropy= -0.116019871974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 257( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6733838E-05 (-0.2515337E-05)
number of electron 57.0000091 magnetization
augmentation part 3.0708230 magnetization
free energy = -0.116076229079E+03 energy without entropy= -0.116019865230E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5928 2 -79.7851 3 -79.7751 4 -80.2333 5 -79.7197
6 -58.8607 7 -58.9038 8 -58.9671 9 -58.9237 10 -41.0890
11 -41.1248 12 -41.1402 13 -41.1417 14 -41.1159 15 -41.1419
16 -41.3141 17 -41.2060 18 -41.1888 19 -41.2217 20 -41.1108
21 -41.1759 22 -39.1511
E-fermi : -2.9353 XC(G=0): -2.5377 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2186 2.00000
2 -24.4407 2.00000
3 -24.2657 2.00000
4 -24.2051 2.00000
5 -16.6951 2.00000
6 -16.1127 2.00000
7 -16.0033 2.00000
8 -15.8940 2.00000
9 -12.5851 2.00000
10 -11.3939 2.00000
11 -11.2244 2.00000
12 -11.1842 2.00000
13 -10.3534 2.00000
14 -10.2274 2.00000
15 -10.1062 2.00000
16 -10.0700 2.00000
17 -10.0198 2.00000
18 -9.7858 2.00000
19 -9.6944 2.00000
20 -9.6174 2.00000
21 -7.5908 2.00000
22 -7.1439 2.00000
23 -6.8144 2.00000
24 -6.5931 2.00000
25 -6.4824 2.00000
26 -6.2198 2.00000
27 -6.0194 2.00000
28 -5.7363 2.00000
29 -2.9310 0.96396
30 -0.2332 -0.00000
31 0.7008 -0.00000
32 0.8597 -0.00000
33 1.0060 -0.00000
34 1.0599 -0.00000
35 1.1947 -0.00000
36 1.2878 -0.00000
37 1.8522 -0.00000
38 1.8897 -0.00000
39 2.0624 -0.00000
40 2.1249 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4412 2.00000
3 -24.2662 2.00000
4 -24.2056 2.00000
5 -16.6947 2.00000
6 -16.1125 2.00000
7 -16.0036 2.00000
8 -15.8957 2.00000
9 -12.5844 2.00000
10 -11.3936 2.00000
11 -11.2249 2.00000
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18 -9.7861 2.00000
19 -9.6979 2.00000
20 -9.6180 2.00000
21 -7.5933 2.00000
22 -7.1410 2.00000
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24 -6.5938 2.00000
25 -6.4845 2.00000
26 -6.2205 2.00000
27 -6.0195 2.00000
28 -5.7391 2.00000
29 -2.9327 0.97846
30 0.0010 -0.00000
31 0.2317 -0.00000
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34 1.3448 -0.00000
35 1.3820 -0.00000
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40 2.1137 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4412 2.00000
3 -24.2661 2.00000
4 -24.2056 2.00000
5 -16.6952 2.00000
6 -16.1131 2.00000
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12 -11.1845 2.00000
13 -10.3528 2.00000
14 -10.2269 2.00000
15 -10.1092 2.00000
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17 -10.0202 2.00000
18 -9.7870 2.00000
19 -9.6947 2.00000
20 -9.6181 2.00000
21 -7.5921 2.00000
22 -7.1450 2.00000
23 -6.8161 2.00000
24 -6.5941 2.00000
25 -6.4800 2.00000
26 -6.2178 2.00000
27 -6.0204 2.00000
28 -5.7370 2.00000
29 -2.9388 1.02993
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35 1.2012 -0.00000
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37 1.5928 -0.00000
38 1.7001 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4411 2.00000
3 -24.2662 2.00000
4 -24.2057 2.00000
5 -16.6951 2.00000
6 -16.1126 2.00000
7 -16.0042 2.00000
8 -15.8942 2.00000
9 -12.5847 2.00000
10 -11.3942 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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2 -24.4410 2.00000
3 -24.2662 2.00000
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band No. band energies occupation
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band No. band energies occupation
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3 -24.2658 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.194 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.905 -6.860 0.010 0.092 -0.097 -0.010 -0.039 0.036
-6.860 3.830 0.035 -0.042 0.058 -0.003 0.019 -0.020
0.010 0.035 5.806 0.028 0.230 -1.903 -0.020 -0.103
0.092 -0.042 0.028 5.905 0.341 -0.020 -1.940 -0.146
-0.097 0.058 0.230 0.341 5.952 -0.103 -0.145 -1.937
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-0.039 0.019 -0.020 -1.940 -0.145 0.009 0.662 0.057
0.036 -0.020 -0.103 -0.146 -1.937 0.041 0.057 0.658
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.35228 343.13866 617.88804 -178.20757 59.84570 -54.25655
Hartree 1511.71312 1162.17989 1345.40199 -128.67762 34.49614 -51.49204
E(xc) -233.50006 -233.64138 -233.58388 -0.00461 0.13047 0.03301
Local -2958.89714 -2135.93492 -2583.18069 302.43699 -89.24692 107.42370
n-local -115.60419 -119.86759 -117.58473 -1.29273 0.55811 0.00299
augment 21.72985 22.85280 22.10131 0.33905 -0.37145 -0.09057
Kinetic 928.29129 945.02283 932.98699 5.42387 -5.37063 -1.64094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6673096 -4.0021687 -3.7234324 0.0173837 0.0414166 -0.0204055
in kB -5.8756803 -6.4121840 -5.9655990 0.0278518 0.0663568 -0.0326932
external PRESSURE = -6.0844878 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.186E+02 0.210E+01 -.127E+02 -.164E+02 -.102E+01 0.275E+00 -.220E+01 -.105E+01 -.389E-02 0.159E-02 -.332E-02
-.129E+03 -.196E+03 -.429E+02 0.149E+03 0.207E+03 0.683E+02 -.197E+02 -.108E+02 -.253E+02 -.215E-01 0.443E-02 -.118E-01
0.434E+00 0.165E+03 -.189E+03 -.762E+01 -.197E+03 0.196E+03 0.719E+01 0.316E+02 -.682E+01 -.175E-02 0.107E-01 0.106E-01
0.385E+02 0.172E+03 0.174E+03 -.617E+02 -.184E+03 -.195E+03 0.232E+02 0.118E+02 0.207E+02 -.358E-02 0.248E-02 0.190E-02
0.189E+03 0.887E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.644E+01 0.171E+02 0.301E+02 -.767E-02 0.524E-02 -.101E-01
0.117E+01 -.158E+03 0.158E+03 -.235E+01 0.162E+03 -.164E+03 0.119E+01 -.401E+01 0.563E+01 -.357E-02 -.190E-02 -.444E-02
-.826E+02 -.811E+02 -.186E+03 0.855E+02 0.853E+02 0.191E+03 -.292E+01 -.421E+01 -.488E+01 0.513E-03 0.605E-02 0.158E-02
-.189E+03 0.104E+03 0.493E+02 0.196E+03 -.106E+03 -.494E+02 -.697E+01 0.234E+01 0.332E-01 0.213E-02 -.262E-02 0.583E-02
0.190E+03 -.494E+02 -.844E+02 -.196E+03 0.515E+02 0.884E+02 0.529E+01 -.203E+01 -.400E+01 0.141E-02 0.315E-03 -.149E-02
-.170E+02 -.759E+02 0.759E+01 0.185E+02 0.813E+02 -.665E+01 -.145E+01 -.544E+01 -.932E+00 -.119E-03 -.653E-04 -.155E-02
0.605E+02 -.274E+02 0.419E+02 -.660E+02 0.273E+02 -.433E+02 0.544E+01 0.162E+00 0.144E+01 -.374E-03 0.387E-04 -.774E-03
-.362E+02 -.350E+01 0.693E+02 0.392E+02 0.155E+01 -.736E+02 -.302E+01 0.196E+01 0.428E+01 -.107E-02 -.676E-03 -.913E-03
0.287E+02 -.585E+02 -.441E+02 -.321E+02 0.627E+02 0.454E+02 0.347E+01 -.420E+01 -.131E+01 0.748E-03 0.116E-02 -.209E-03
-.691E+02 -.355E+02 -.120E+02 0.739E+02 0.377E+02 0.101E+02 -.481E+01 -.226E+01 0.183E+01 -.598E-03 0.566E-03 0.734E-03
-.209E+02 0.264E+02 -.697E+02 0.219E+02 -.294E+02 0.744E+02 -.101E+01 0.303E+01 -.469E+01 -.637E-03 0.174E-02 0.224E-03
-.632E+02 -.294E+02 0.321E+02 0.663E+02 0.337E+02 -.339E+02 -.315E+01 -.429E+01 0.179E+01 0.383E-04 -.932E-03 0.855E-03
-.296E+02 0.608E+02 0.464E+02 0.303E+02 -.652E+02 -.500E+02 -.688E+00 0.446E+01 0.354E+01 0.328E-03 -.135E-02 0.141E-02
-.475E+02 0.387E+02 -.485E+02 0.492E+02 -.402E+02 0.536E+02 -.167E+01 0.155E+01 -.517E+01 -.303E-03 0.343E-04 -.525E-03
0.198E+02 -.654E+02 -.373E+02 -.186E+02 0.703E+02 0.396E+02 -.127E+01 -.492E+01 -.225E+01 0.432E-03 -.124E-02 0.188E-02
0.402E+02 0.377E+02 -.573E+02 -.413E+02 -.413E+02 0.614E+02 0.114E+01 0.366E+01 -.415E+01 -.917E-03 -.937E-03 -.843E-03
0.689E+02 -.134E+02 0.268E+02 -.736E+02 0.141E+02 -.299E+02 0.466E+01 -.697E+00 0.315E+01 0.151E-02 0.166E-02 -.692E-03
0.218E+02 0.486E+02 0.123E+02 -.219E+02 -.485E+02 -.123E+02 0.588E-01 -.110E-01 0.273E-01 -.469E-03 0.388E-03 -.161E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.326E+02 -.118E+02 0.142E-13 0.107E-12 -.835E-13 0.117E+02 0.326E+02 0.119E+02 -.393E-01 0.267E-01 -.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10244 6.41254 4.84629 0.014977 -0.025550 0.021009
5.73291 7.89251 4.51051 0.004219 0.024705 -0.009496
5.49727 6.08677 6.39774 0.008463 0.007757 0.015923
5.72519 5.23763 3.84526 -0.002538 0.005894 -0.006610
3.50399 6.32137 4.53472 -0.029943 -0.016445 -0.022739
5.47366 8.63623 3.31381 0.008630 0.000548 0.016399
6.06817 6.96727 7.36790 0.019288 0.001651 0.004841
7.11875 4.88739 3.86461 0.041267 0.008635 0.007056
2.47460 6.83322 5.38072 0.023913 0.047246 -0.006346
5.75684 9.68226 3.49688 -0.003199 -0.007320 0.002969
4.40726 8.59671 3.03934 0.000158 0.001512 -0.000758
6.07107 8.24331 2.47503 0.004908 0.001134 -0.004847
5.37861 7.78954 7.61902 -0.000591 -0.013042 -0.005255
7.01330 7.40276 7.00530 -0.023985 -0.011036 0.008016
6.26453 6.37788 8.27576 -0.005346 0.012966 -0.030189
7.72785 5.73599 3.51444 -0.014552 -0.008988 0.005440
7.25042 4.03712 3.18260 -0.012527 0.001643 -0.001719
7.44216 4.59332 4.87582 -0.020357 0.009051 -0.016376
2.74394 7.80795 5.82422 -0.003160 -0.016660 -0.016609
2.25536 6.12162 6.19112 -0.007185 -0.015948 0.027716
1.57187 6.96880 4.76818 -0.002989 -0.011637 0.002193
4.80351 3.66547 3.78658 0.000550 0.003883 0.009384
-----------------------------------------------------------------------------------
total drift: -0.007813 0.020396 0.009154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0762290788 eV
energy without entropy= -116.0198652299 energy(sigma->0) = -116.05744113
d Force = 0.1130631E-03[ 0.591E-05, 0.220E-03] d Energy = 0.1092235E-03 0.384E-05
d Force =-0.4257113E-01[-0.404E-01,-0.447E-01] d Ewald =-0.4257150E-01 0.369E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1538326E-03 (-0.2884298E-02)
number of electron 57.0000090 magnetization
augmentation part 3.0705880 magnetization
free energy = -0.116076389645E+03 energy without entropy= -0.116020025797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3386623E-04 (-0.4690660E-04)
number of electron 57.0000090 magnetization
augmentation part 3.0706581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.1639
free energy = -0.116076423511E+03 energy without entropy= -0.116020059678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 258( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.3106935E-05 (-0.1712422E-05)
number of electron 57.0000090 magnetization
augmentation part 3.0706581 magnetization
free energy = -0.116076420404E+03 energy without entropy= -0.116020056557E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5945 2 -79.7805 3 -79.7775 4 -80.2362 5 -79.7198
6 -58.8593 7 -58.9033 8 -58.9663 9 -58.9227 10 -41.0933
11 -41.1262 12 -41.1411 13 -41.1413 14 -41.1206 15 -41.1465
16 -41.3170 17 -41.2031 18 -41.1902 19 -41.2313 20 -41.1024
21 -41.1751 22 -39.1512
E-fermi : -2.9362 XC(G=0): -2.5369 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4420 2.00000
3 -24.2661 2.00000
4 -24.2022 2.00000
5 -16.6952 2.00000
6 -16.1135 2.00000
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12 -11.1850 2.00000
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21 -7.5910 2.00000
22 -7.1445 2.00000
23 -6.8138 2.00000
24 -6.5948 2.00000
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27 -6.0198 2.00000
28 -5.7360 2.00000
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36 1.2890 -0.00000
37 1.8524 -0.00000
38 1.8903 -0.00000
39 2.0632 -0.00000
40 2.1253 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.4424 2.00000
3 -24.2666 2.00000
4 -24.2027 2.00000
5 -16.6948 2.00000
6 -16.1134 2.00000
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28 -5.7388 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.4424 2.00000
3 -24.2665 2.00000
4 -24.2027 2.00000
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26 -6.2143 2.00000
27 -6.0208 2.00000
28 -5.7368 2.00000
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40 2.2765 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2185 2.00000
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3 -24.2666 2.00000
4 -24.2028 2.00000
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26 -6.2164 2.00000
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28 -5.7366 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2184 2.00000
2 -24.4423 2.00000
3 -24.2666 2.00000
4 -24.2027 2.00000
5 -16.6952 2.00000
6 -16.1135 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.4424 2.00000
3 -24.2665 2.00000
4 -24.2028 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4421 2.00000
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4 -24.2024 2.00000
5 -16.6943 2.00000
6 -16.1129 2.00000
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25 -6.4822 2.00000
26 -6.2123 2.00000
27 -6.0196 2.00000
28 -5.7369 2.00000
29 -2.9395 1.02801
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36 1.2155 -0.00000
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38 2.0878 -0.00000
39 2.2607 -0.00000
40 2.2990 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.892 -6.852 0.000 0.098 -0.093 -0.006 -0.041 0.034
-6.852 3.825 0.041 -0.045 0.056 -0.006 0.020 -0.019
0.000 0.041 5.796 0.030 0.227 -1.899 -0.020 -0.102
0.098 -0.045 0.030 5.909 0.341 -0.020 -1.941 -0.146
-0.093 0.056 0.227 0.341 5.943 -0.102 -0.145 -1.934
-0.006 -0.006 -1.899 -0.020 -0.102 0.646 0.009 0.041
-0.041 0.020 -0.020 -1.941 -0.145 0.009 0.663 0.057
0.034 -0.019 -0.102 -0.146 -1.934 0.041 0.057 0.657
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.35265 342.90696 617.91743 -178.15611 59.98574 -54.20655
Hartree 1511.69841 1162.07404 1345.32257 -128.62842 34.47588 -51.51802
E(xc) -233.49996 -233.64232 -233.58606 -0.00388 0.13000 0.03315
Local -2958.85817 -2135.59808 -2583.13000 302.34879 -89.33766 107.41842
n-local -115.63246 -119.89766 -117.58199 -1.30155 0.56316 0.00810
augment 21.72876 22.85315 22.09889 0.33939 -0.37234 -0.09182
Kinetic 928.28533 945.07449 933.01154 5.40548 -5.37932 -1.67083
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6779142 -3.9818933 -3.7000780 0.0037106 0.0654693 -0.0275545
in kB -5.8926707 -6.3796991 -5.9281810 0.0059450 0.1048934 -0.0441471
external PRESSURE = -6.0668503 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.125E+02 0.185E+02 0.209E+01 -.128E+02 -.163E+02 -.102E+01 0.250E+00 -.216E+01 -.107E+01 -.151E-02 0.199E-02 0.725E-03
-.129E+03 -.196E+03 -.430E+02 0.149E+03 0.206E+03 0.683E+02 -.197E+02 -.108E+02 -.253E+02 -.166E-01 -.133E-01 0.168E-02
0.460E+00 0.165E+03 -.189E+03 -.764E+01 -.197E+03 0.195E+03 0.719E+01 0.316E+02 -.682E+01 -.176E-02 0.285E-02 0.284E-02
0.386E+02 0.172E+03 0.174E+03 -.618E+02 -.184E+03 -.195E+03 0.232E+02 0.118E+02 0.207E+02 0.235E-02 -.237E-02 0.475E-02
0.189E+03 0.888E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.643E+01 0.171E+02 0.301E+02 0.144E-01 0.917E-02 0.369E-02
0.128E+01 -.158E+03 0.158E+03 -.247E+01 0.162E+03 -.164E+03 0.120E+01 -.401E+01 0.562E+01 -.242E-02 -.273E-02 -.306E-02
-.826E+02 -.811E+02 -.186E+03 0.855E+02 0.853E+02 0.191E+03 -.293E+01 -.421E+01 -.488E+01 -.158E-02 0.296E-02 -.317E-03
-.189E+03 0.104E+03 0.494E+02 0.196E+03 -.106E+03 -.494E+02 -.698E+01 0.233E+01 0.308E-01 0.489E-03 -.390E-02 0.359E-02
0.190E+03 -.495E+02 -.844E+02 -.196E+03 0.515E+02 0.884E+02 0.528E+01 -.206E+01 -.399E+01 -.954E-03 -.404E-02 0.223E-02
-.170E+02 -.759E+02 0.755E+01 0.184E+02 0.813E+02 -.661E+01 -.145E+01 -.545E+01 -.939E+00 0.473E-04 0.344E-03 -.956E-03
0.605E+02 -.274E+02 0.419E+02 -.660E+02 0.272E+02 -.433E+02 0.544E+01 0.168E+00 0.144E+01 -.213E-03 0.205E-04 -.471E-03
-.362E+02 -.353E+01 0.693E+02 0.393E+02 0.158E+01 -.735E+02 -.302E+01 0.196E+01 0.428E+01 -.639E-03 -.658E-03 -.599E-03
0.287E+02 -.585E+02 -.441E+02 -.322E+02 0.626E+02 0.454E+02 0.347E+01 -.420E+01 -.131E+01 0.321E-03 0.653E-03 -.211E-03
-.691E+02 -.356E+02 -.120E+02 0.739E+02 0.378E+02 0.101E+02 -.482E+01 -.227E+01 0.184E+01 0.100E-03 0.298E-03 0.640E-04
-.210E+02 0.264E+02 -.697E+02 0.220E+02 -.294E+02 0.744E+02 -.102E+01 0.303E+01 -.469E+01 -.457E-03 0.536E-03 0.603E-03
-.632E+02 -.295E+02 0.321E+02 0.664E+02 0.338E+02 -.339E+02 -.315E+01 -.429E+01 0.180E+01 0.442E-03 -.291E-03 0.368E-03
-.296E+02 0.607E+02 0.464E+02 0.303E+02 -.652E+02 -.500E+02 -.686E+00 0.446E+01 0.354E+01 0.184E-03 -.111E-02 0.890E-03
-.475E+02 0.387E+02 -.484E+02 0.492E+02 -.402E+02 0.536E+02 -.168E+01 0.156E+01 -.517E+01 -.128E-03 -.252E-03 0.566E-03
0.198E+02 -.655E+02 -.372E+02 -.185E+02 0.704E+02 0.395E+02 -.128E+01 -.494E+01 -.225E+01 0.531E-03 -.279E-03 0.216E-02
0.401E+02 0.376E+02 -.573E+02 -.413E+02 -.412E+02 0.615E+02 0.112E+01 0.364E+01 -.415E+01 -.465E-03 -.303E-03 -.117E-02
0.689E+02 -.133E+02 0.267E+02 -.736E+02 0.140E+02 -.299E+02 0.467E+01 -.681E+00 0.315E+01 0.694E-03 0.886E-03 -.207E-03
0.218E+02 0.486E+02 0.122E+02 -.219E+02 -.486E+02 -.122E+02 0.588E-01 -.108E-01 0.272E-01 -.237E-03 -.310E-04 -.108E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.326E+02 -.119E+02 0.711E-14 0.924E-13 -.107E-13 0.116E+02 0.326E+02 0.119E+02 -.744E-02 -.956E-02 0.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10256 6.41215 4.84652 0.005446 -0.000983 0.005647
5.73360 7.89284 4.51053 -0.006469 0.003069 -0.004616
5.49740 6.08656 6.39772 0.008303 0.000193 0.016527
5.72503 5.23781 3.84477 -0.006117 0.009978 -0.004743
3.50351 6.32098 4.53454 -0.008045 -0.013795 -0.022850
5.47363 8.63673 3.31383 0.010328 -0.016661 0.023125
6.06834 6.96657 7.36812 0.003087 0.011132 -0.002187
7.11862 4.88825 3.86394 0.039150 -0.011290 0.001123
2.47461 6.83390 5.38032 0.009640 0.002275 0.004176
5.75660 9.68223 3.49770 -0.003659 0.006395 0.001803
4.40729 8.59611 3.03941 0.000817 0.004546 -0.001597
6.07163 8.24423 2.47537 0.004672 0.001337 -0.008524
5.37819 7.78833 7.61928 0.001046 -0.012485 -0.002122
7.01257 7.40278 7.00550 -0.011695 -0.006747 0.003619
6.26508 6.37728 8.27538 -0.003273 0.005051 -0.019197
7.72784 5.73640 3.51404 -0.011840 0.000869 0.003007
7.24998 4.03812 3.18158 -0.010064 0.003355 -0.001007
7.44226 4.59323 4.87458 -0.019726 0.009814 -0.010426
2.74348 7.80876 5.82136 0.001701 0.008578 -0.006197
2.25679 6.12290 6.19273 -0.003666 0.000924 0.013334
1.57074 6.96660 4.76870 0.000080 -0.008974 0.001971
4.80397 3.66488 3.78994 0.000285 0.003419 0.009136
-----------------------------------------------------------------------------------
total drift: -0.008410 0.020690 0.007379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0764204045 eV
energy without entropy= -116.0200565566 energy(sigma->0) = -116.05763246
d Force = 0.1910156E-03[ 0.121E-03, 0.261E-03] d Energy = 0.1913257E-03-0.310E-06
d Force = 0.2019478E+00[ 0.203E+00, 0.201E+00] d Ewald = 0.2019478E+00 0.769E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000191 1 .order -0.000191 -0.000261 -0.000121
(g-gl).g = 0.654E-03 g.g = 0.721E-03 gl.gl = 0.614E-03
g(Force) = 0.721E-03 g(Stress)= 0.000E+00 ortho = 0.102E-04
gamma = 1.06554
trial = 0.35643
opt step = 0.66670 (harmonic = 0.66670) maximal distance =0.00628471
next E = -116.076473 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2455181E-04 (-0.2178971E-02)
number of electron 57.0000089 magnetization
augmentation part 3.0706019 magnetization
free energy = -0.116076448063E+03 energy without entropy= -0.116020084216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2591016E-04 (-0.3353215E-04)
number of electron 57.0000089 magnetization
augmentation part 3.0706319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
1.2327
free energy = -0.116076473973E+03 energy without entropy= -0.116020110144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 259( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1819778E-05 (-0.1043944E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0706319 magnetization
free energy = -0.116076472154E+03 energy without entropy= -0.116020108317E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5966 2 -79.7773 3 -79.7795 4 -80.2371 5 -79.7187
6 -58.8578 7 -58.9032 8 -58.9658 9 -58.9217 10 -41.0960
11 -41.1266 12 -41.1409 13 -41.1414 14 -41.1245 15 -41.1508
16 -41.3198 17 -41.2016 18 -41.1916 19 -41.2383 20 -41.0953
21 -41.1742 22 -39.1519
E-fermi : -2.9371 XC(G=0): -2.5369 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4428 2.00000
3 -24.2662 2.00000
4 -24.1998 2.00000
5 -16.6954 2.00000
6 -16.1143 2.00000
7 -16.0043 2.00000
8 -15.8931 2.00000
9 -12.5860 2.00000
10 -11.3932 2.00000
11 -11.2234 2.00000
12 -11.1853 2.00000
13 -10.3548 2.00000
14 -10.2276 2.00000
15 -10.1087 2.00000
16 -10.0680 2.00000
17 -10.0208 2.00000
18 -9.7854 2.00000
19 -9.6960 2.00000
20 -9.6194 2.00000
21 -7.5911 2.00000
22 -7.1447 2.00000
23 -6.8130 2.00000
24 -6.5964 2.00000
25 -6.4844 2.00000
26 -6.2130 2.00000
27 -6.0199 2.00000
28 -5.7356 2.00000
29 -2.9328 0.96399
30 -0.2322 -0.00000
31 0.7009 -0.00000
32 0.8595 -0.00000
33 1.0063 -0.00000
34 1.0612 -0.00000
35 1.1952 -0.00000
36 1.2890 -0.00000
37 1.8525 -0.00000
38 1.8896 -0.00000
39 2.0630 -0.00000
40 2.1255 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4433 2.00000
3 -24.2667 2.00000
4 -24.2003 2.00000
5 -16.6949 2.00000
6 -16.1142 2.00000
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8 -15.8948 2.00000
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10 -11.3929 2.00000
11 -11.2239 2.00000
12 -11.1848 2.00000
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16 -10.0674 2.00000
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18 -9.7857 2.00000
19 -9.6994 2.00000
20 -9.6200 2.00000
21 -7.5936 2.00000
22 -7.1418 2.00000
23 -6.8137 2.00000
24 -6.5971 2.00000
25 -6.4864 2.00000
26 -6.2137 2.00000
27 -6.0200 2.00000
28 -5.7384 2.00000
29 -2.9345 0.97844
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31 0.2319 -0.00000
32 0.7865 -0.00000
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35 1.3833 -0.00000
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40 2.1108 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4433 2.00000
3 -24.2667 2.00000
4 -24.2003 2.00000
5 -16.6955 2.00000
6 -16.1147 2.00000
7 -16.0046 2.00000
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10 -11.3939 2.00000
11 -11.2238 2.00000
12 -11.1856 2.00000
13 -10.3542 2.00000
14 -10.2271 2.00000
15 -10.1116 2.00000
16 -10.0686 2.00000
17 -10.0212 2.00000
18 -9.7867 2.00000
19 -9.6962 2.00000
20 -9.6200 2.00000
21 -7.5924 2.00000
22 -7.1458 2.00000
23 -6.8147 2.00000
24 -6.5973 2.00000
25 -6.4819 2.00000
26 -6.2110 2.00000
27 -6.0209 2.00000
28 -5.7364 2.00000
29 -2.9406 1.02998
30 -0.0849 -0.00000
31 0.3639 -0.00000
32 0.8601 -0.00000
33 0.9355 -0.00000
34 1.1804 -0.00000
35 1.2021 -0.00000
36 1.4546 -0.00000
37 1.5931 -0.00000
38 1.7007 -0.00000
39 2.0135 -0.00000
40 2.2771 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4432 2.00000
3 -24.2667 2.00000
4 -24.2003 2.00000
5 -16.6954 2.00000
6 -16.1142 2.00000
7 -16.0052 2.00000
8 -15.8933 2.00000
9 -12.5856 2.00000
10 -11.3935 2.00000
11 -11.2256 2.00000
12 -11.1858 2.00000
13 -10.3551 2.00000
14 -10.2294 2.00000
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16 -10.0691 2.00000
17 -10.0213 2.00000
18 -9.7862 2.00000
19 -9.6960 2.00000
20 -9.6201 2.00000
21 -7.5918 2.00000
22 -7.1453 2.00000
23 -6.8143 2.00000
24 -6.5971 2.00000
25 -6.4857 2.00000
26 -6.2132 2.00000
27 -6.0214 2.00000
28 -5.7361 2.00000
29 -2.9329 0.96450
30 -0.0030 -0.00000
31 0.1288 -0.00000
32 0.8695 -0.00000
33 1.1762 -0.00000
34 1.2176 -0.00000
35 1.3496 -0.00000
36 1.4478 -0.00000
37 1.4991 -0.00000
38 1.7279 -0.00000
39 1.7889 -0.00000
40 2.1993 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4432 2.00000
3 -24.2667 2.00000
4 -24.2002 2.00000
5 -16.6948 2.00000
6 -16.1143 2.00000
7 -16.0046 2.00000
8 -15.8948 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
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0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.878 -6.843 -0.008 0.102 -0.089 -0.003 -0.043 0.032
-6.843 3.820 0.046 -0.048 0.053 -0.008 0.021 -0.018
-0.008 0.046 5.786 0.032 0.224 -1.895 -0.021 -0.101
0.102 -0.048 0.032 5.911 0.341 -0.021 -1.942 -0.146
-0.089 0.053 0.224 0.341 5.934 -0.101 -0.146 -1.931
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0.032 -0.018 -0.101 -0.146 -1.931 0.040 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 830.35134 342.70576 617.94257 -178.11074 60.10681 -54.16313
Hartree 1511.68159 1161.98212 1345.24931 -128.58303 34.45483 -51.54087
E(xc) -233.50086 -233.64411 -233.58887 -0.00325 0.12955 0.03324
Local -2958.82197 -2135.30516 -2583.08042 302.26877 -89.41136 107.41424
n-local -115.65399 -119.92023 -117.57877 -1.30843 0.56921 0.01100
augment 21.72739 22.85308 22.09673 0.33959 -0.37296 -0.09295
Kinetic 928.27429 945.11442 933.02947 5.38865 -5.38484 -1.69727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6946823 -3.9665855 -3.6824274 -0.0084410 0.0912332 -0.0357404
in kB -5.9195362 -6.3551733 -5.8999017 -0.0135240 0.1461718 -0.0572624
external PRESSURE = -6.0582037 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.184E+02 0.209E+01 -.128E+02 -.162E+02 -.102E+01 0.230E+00 -.213E+01 -.108E+01 -.492E-03 0.677E-03 0.100E-02
-.129E+03 -.196E+03 -.430E+02 0.149E+03 0.206E+03 0.683E+02 -.198E+02 -.108E+02 -.253E+02 -.131E-01 -.102E-01 0.103E-02
0.481E+00 0.165E+03 -.188E+03 -.767E+01 -.197E+03 0.195E+03 0.719E+01 0.316E+02 -.682E+01 -.418E-04 0.189E-02 0.393E-02
0.387E+02 0.172E+03 0.174E+03 -.619E+02 -.184E+03 -.195E+03 0.232E+02 0.118E+02 0.207E+02 0.275E-02 -.243E-02 0.457E-02
0.189E+03 0.888E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.643E+01 0.171E+02 0.301E+02 0.109E-01 0.684E-02 0.276E-02
0.138E+01 -.158E+03 0.158E+03 -.257E+01 0.161E+03 -.164E+03 0.120E+01 -.402E+01 0.562E+01 -.160E-02 -.238E-02 -.235E-02
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0.190E+03 -.495E+02 -.844E+02 -.196E+03 0.516E+02 0.884E+02 0.527E+01 -.209E+01 -.399E+01 -.338E-03 -.302E-02 0.188E-02
-.170E+02 -.759E+02 0.751E+01 0.184E+02 0.814E+02 -.656E+01 -.145E+01 -.545E+01 -.945E+00 0.116E-03 0.338E-03 -.755E-03
0.605E+02 -.273E+02 0.419E+02 -.660E+02 0.272E+02 -.433E+02 0.544E+01 0.174E+00 0.144E+01 -.144E-03 0.288E-04 -.397E-03
-.363E+02 -.355E+01 0.693E+02 0.393E+02 0.160E+01 -.735E+02 -.303E+01 0.195E+01 0.428E+01 -.425E-03 -.652E-03 -.538E-03
0.287E+02 -.584E+02 -.441E+02 -.322E+02 0.626E+02 0.454E+02 0.347E+01 -.420E+01 -.131E+01 0.449E-03 0.432E-03 -.168E-03
-.691E+02 -.356E+02 -.120E+02 0.739E+02 0.379E+02 0.101E+02 -.482E+01 -.228E+01 0.184E+01 -.529E-05 0.985E-04 0.155E-03
-.210E+02 0.264E+02 -.697E+02 0.220E+02 -.295E+02 0.744E+02 -.102E+01 0.304E+01 -.470E+01 -.342E-03 0.457E-03 0.355E-03
-.632E+02 -.295E+02 0.321E+02 0.664E+02 0.338E+02 -.339E+02 -.316E+01 -.430E+01 0.180E+01 0.299E-03 -.468E-03 0.457E-03
-.296E+02 0.607E+02 0.465E+02 0.302E+02 -.652E+02 -.500E+02 -.684E+00 0.446E+01 0.354E+01 0.191E-03 -.836E-03 0.889E-03
-.475E+02 0.387E+02 -.484E+02 0.492E+02 -.403E+02 0.536E+02 -.168E+01 0.156E+01 -.517E+01 -.168E-03 -.144E-03 0.416E-03
0.198E+02 -.656E+02 -.371E+02 -.185E+02 0.706E+02 0.394E+02 -.128E+01 -.495E+01 -.224E+01 0.497E-03 -.243E-03 0.190E-02
0.401E+02 0.375E+02 -.574E+02 -.412E+02 -.411E+02 0.615E+02 0.111E+01 0.363E+01 -.415E+01 -.360E-03 -.327E-03 -.847E-03
0.690E+02 -.132E+02 0.267E+02 -.736E+02 0.138E+02 -.298E+02 0.467E+01 -.667E+00 0.314E+01 0.540E-03 0.775E-03 -.188E-03
0.218E+02 0.486E+02 0.121E+02 -.218E+02 -.486E+02 -.122E+02 0.588E-01 -.107E-01 0.273E-01 -.228E-04 0.656E-04 -.889E-03
-----------------------------------------------------------------------------------------------
-.115E+02 -.326E+02 -.119E+02 0.139E-12 -.142E-12 0.156E-12 0.115E+02 0.326E+02 0.119E+02 -.152E-02 -.103E-01 0.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10266 6.41181 4.84672 -0.003340 0.020213 -0.007334
5.73420 7.89313 4.51055 -0.017388 -0.016390 0.000107
5.49752 6.08638 6.39771 0.008392 -0.006239 0.016223
5.72490 5.23797 3.84435 -0.008133 0.013353 -0.002794
3.50308 6.32064 4.53439 0.011608 -0.011889 -0.023387
5.47361 8.63718 3.31384 0.011701 -0.031898 0.029583
6.06849 6.96596 7.36832 -0.011431 0.018905 -0.007963
7.11851 4.88900 3.86336 0.036652 -0.028498 -0.004783
2.47461 6.83449 5.37997 -0.003527 -0.038860 0.013232
5.75639 9.68221 3.49841 -0.004008 0.018814 0.000755
4.40730 8.59558 3.03947 0.001267 0.007248 -0.002361
6.07211 8.24504 2.47566 0.004441 0.001584 -0.011716
5.37783 7.78728 7.61951 0.001964 -0.011647 0.000667
7.01193 7.40279 7.00568 0.000052 -0.002477 -0.000714
6.26556 6.37675 8.27505 -0.001219 -0.002502 -0.008709
7.72782 5.73676 3.51369 -0.009002 0.010485 0.000314
7.24960 4.03899 3.18068 -0.008085 0.004920 -0.000724
7.44234 4.59314 4.87350 -0.018700 0.010266 -0.004379
2.74309 7.80947 5.81886 0.005988 0.031659 0.003165
2.25803 6.12401 6.19413 -0.000504 0.016403 -0.000218
1.56975 6.96469 4.76915 0.003060 -0.006769 0.002077
4.80438 3.66437 3.79287 0.000212 0.003319 0.008960
-----------------------------------------------------------------------------------
total drift: -0.008623 0.018034 0.007497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0764721536 eV
energy without entropy= -116.0201083167 energy(sigma->0) = -116.05768421
d Force = 0.5142756E-04[-0.276E-05, 0.106E-03] d Energy = 0.5174913E-04-0.322E-06
d Force = 0.1773676E+00[ 0.178E+00, 0.177E+00] d Ewald = 0.1773675E+00 0.477E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1376249E-03 (-0.3018377E-02)
number of electron 57.0000090 magnetization
augmentation part 3.0703305 magnetization
free energy = -0.116076611598E+03 energy without entropy= -0.116020248065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4168270E-04 (-0.5295219E-04)
number of electron 57.0000090 magnetization
augmentation part 3.0704192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
1.2084
free energy = -0.116076653281E+03 energy without entropy= -0.116020289684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 260( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.3163105E-05 (-0.1931555E-05)
number of electron 57.0000090 magnetization
augmentation part 3.0704192 magnetization
free energy = -0.116076650118E+03 energy without entropy= -0.116020286522E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5979 2 -79.7790 3 -79.7800 4 -80.2348 5 -79.7183
6 -58.8578 7 -58.9010 8 -58.9655 9 -58.9217 10 -41.0909
11 -41.1225 12 -41.1375 13 -41.1466 14 -41.1286 15 -41.1519
16 -41.3243 17 -41.2086 18 -41.1996 19 -41.2352 20 -41.0974
21 -41.1723 22 -39.1513
E-fermi : -2.9371 XC(G=0): -2.5373 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4386 2.00000
3 -24.2648 2.00000
4 -24.2031 2.00000
5 -16.6955 2.00000
6 -16.1153 2.00000
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38 1.8888 -0.00000
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40 2.1249 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4391 2.00000
3 -24.2653 2.00000
4 -24.2035 2.00000
5 -16.6950 2.00000
6 -16.1152 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2157 2.00000
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3 -24.2653 2.00000
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28 -5.7370 2.00000
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40 2.2779 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2653 2.00000
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26 -6.2120 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4389 2.00000
3 -24.2653 2.00000
4 -24.2036 2.00000
5 -16.6954 2.00000
6 -16.1153 2.00000
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14 -10.2282 2.00000
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24 -6.5969 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4390 2.00000
3 -24.2652 2.00000
4 -24.2036 2.00000
5 -16.6948 2.00000
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38 1.8181 -0.00000
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40 2.1658 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4387 2.00000
3 -24.2649 2.00000
4 -24.2032 2.00000
5 -16.6945 2.00000
6 -16.1147 2.00000
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19 -9.6977 2.00000
20 -9.6201 2.00000
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23 -6.8147 2.00000
24 -6.5961 2.00000
25 -6.4841 2.00000
26 -6.2080 2.00000
27 -6.0201 2.00000
28 -5.7371 2.00000
29 -2.9404 1.02805
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31 0.4086 -0.00000
32 0.4977 -0.00000
33 0.6979 -0.00000
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37 1.3566 -0.00000
38 2.0888 -0.00000
39 2.2601 -0.00000
40 2.2982 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.867 -6.837 -0.008 0.097 -0.085 -0.003 -0.041 0.031
-6.837 3.817 0.046 -0.045 0.051 -0.008 0.020 -0.017
-0.008 0.046 5.783 0.033 0.225 -1.894 -0.022 -0.101
0.097 -0.045 0.033 5.908 0.341 -0.022 -1.941 -0.146
-0.085 0.051 0.225 0.341 5.927 -0.101 -0.145 -1.928
-0.003 -0.008 -1.894 -0.022 -0.101 0.644 0.010 0.041
-0.041 0.020 -0.022 -1.941 -0.145 0.010 0.662 0.057
0.031 -0.017 -0.101 -0.146 -1.928 0.041 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.91639 342.71909 618.18677 -177.81130 60.02838 -54.17429
Hartree 1511.55919 1161.90123 1345.29552 -128.44829 34.44193 -51.57898
E(xc) -233.50186 -233.64397 -233.58830 -0.00260 0.12862 0.03336
Local -2958.31957 -2135.21463 -2583.32540 301.85548 -89.34127 107.46564
n-local -115.65808 -119.92410 -117.58757 -1.30739 0.57531 0.00803
augment 21.72664 22.85088 22.09338 0.33854 -0.37250 -0.09290
Kinetic 928.29647 945.12430 933.02088 5.35920 -5.37104 -1.69995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7332843 -3.9396687 -3.6571979 -0.0163534 0.0894310 -0.0390890
in kB -5.9813835 -6.3120479 -5.8594795 -0.0262011 0.1432843 -0.0626274
external PRESSURE = -6.0509703 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.183E+02 0.191E+01 -.129E+02 -.162E+02 -.870E+00 0.215E+00 -.212E+01 -.105E+01 0.764E-03 0.338E-02 0.304E-02
-.129E+03 -.195E+03 -.432E+02 0.149E+03 0.206E+03 0.685E+02 -.198E+02 -.107E+02 -.253E+02 -.404E-02 0.109E-02 0.230E-02
0.513E+00 0.166E+03 -.188E+03 -.770E+01 -.197E+03 0.195E+03 0.719E+01 0.316E+02 -.681E+01 -.503E-02 0.865E-02 -.671E-02
0.386E+02 0.172E+03 0.175E+03 -.617E+02 -.184E+03 -.195E+03 0.232E+02 0.118E+02 0.207E+02 0.124E-01 -.792E-02 0.618E-02
0.189E+03 0.889E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.644E+01 0.171E+02 0.301E+02 0.294E-02 0.136E-01 0.152E-01
0.141E+01 -.158E+03 0.158E+03 -.261E+01 0.162E+03 -.164E+03 0.120E+01 -.402E+01 0.561E+01 -.597E-03 -.183E-04 -.213E-02
-.826E+02 -.810E+02 -.186E+03 0.855E+02 0.853E+02 0.191E+03 -.294E+01 -.421E+01 -.489E+01 0.959E-03 0.260E-02 -.697E-03
-.189E+03 0.103E+03 0.495E+02 0.196E+03 -.106E+03 -.495E+02 -.699E+01 0.232E+01 0.288E-01 0.187E-02 -.186E-02 0.454E-02
0.190E+03 -.496E+02 -.844E+02 -.195E+03 0.516E+02 0.883E+02 0.526E+01 -.209E+01 -.399E+01 -.122E-02 0.185E-02 0.297E-02
-.170E+02 -.759E+02 0.750E+01 0.184E+02 0.814E+02 -.655E+01 -.145E+01 -.545E+01 -.944E+00 0.134E-05 -.705E-03 -.838E-03
0.605E+02 -.273E+02 0.419E+02 -.659E+02 0.272E+02 -.433E+02 0.544E+01 0.175E+00 0.144E+01 0.656E-03 0.421E-03 -.124E-03
-.363E+02 -.361E+01 0.692E+02 0.393E+02 0.167E+01 -.735E+02 -.303E+01 0.195E+01 0.428E+01 -.714E-03 -.164E-03 0.237E-03
0.288E+02 -.584E+02 -.441E+02 -.323E+02 0.626E+02 0.454E+02 0.348E+01 -.420E+01 -.131E+01 0.221E-03 0.107E-02 -.334E-03
-.691E+02 -.356E+02 -.120E+02 0.740E+02 0.379E+02 0.101E+02 -.483E+01 -.228E+01 0.184E+01 0.379E-03 0.193E-03 -.230E-03
-.210E+02 0.265E+02 -.697E+02 0.221E+02 -.295E+02 0.744E+02 -.102E+01 0.304E+01 -.470E+01 -.916E-04 0.507E-03 0.390E-03
-.632E+02 -.295E+02 0.321E+02 0.664E+02 0.338E+02 -.339E+02 -.316E+01 -.430E+01 0.180E+01 0.760E-03 -.170E-03 0.734E-03
-.295E+02 0.607E+02 0.465E+02 0.302E+02 -.652E+02 -.501E+02 -.678E+00 0.446E+01 0.355E+01 0.683E-03 -.143E-02 0.716E-03
-.475E+02 0.388E+02 -.485E+02 0.492E+02 -.403E+02 0.537E+02 -.168E+01 0.157E+01 -.519E+01 0.579E-03 -.216E-03 0.954E-03
0.198E+02 -.657E+02 -.370E+02 -.186E+02 0.706E+02 0.392E+02 -.128E+01 -.495E+01 -.223E+01 0.189E-04 -.109E-02 0.170E-02
0.400E+02 0.374E+02 -.575E+02 -.411E+02 -.410E+02 0.616E+02 0.111E+01 0.363E+01 -.416E+01 -.883E-03 -.281E-03 -.623E-03
0.690E+02 -.130E+02 0.266E+02 -.736E+02 0.137E+02 -.297E+02 0.468E+01 -.656E+00 0.314E+01 0.491E-03 0.133E-02 0.245E-03
0.218E+02 0.486E+02 0.120E+02 -.218E+02 -.486E+02 -.121E+02 0.588E-01 -.106E-01 0.273E-01 0.878E-04 -.522E-03 -.101E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.327E+02 -.119E+02 0.675E-13 -.711E-14 -.149E-12 0.114E+02 0.327E+02 0.119E+02 0.103E-01 0.204E-01 0.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10271 6.41184 4.84680 -0.009383 0.015953 -0.005372
5.73452 7.89313 4.51057 -0.019206 -0.026164 0.010647
5.49782 6.08605 6.39802 -0.000651 -0.010077 -0.005838
5.72458 5.23842 3.84382 0.011205 0.006539 -0.001444
3.50284 6.32002 4.53374 0.016232 -0.006636 -0.010136
5.47382 8.63703 3.31445 0.006967 -0.014286 0.014143
6.06843 6.96566 7.36838 -0.011267 0.007112 -0.005797
7.11912 4.88927 3.86261 -0.002067 -0.010721 -0.010878
2.47455 6.83436 5.37984 -0.000060 -0.028873 0.004654
5.75607 9.68256 3.49922 -0.007340 0.009799 -0.000712
4.40735 8.59514 3.03949 0.009455 0.007232 0.000333
6.07275 8.24597 2.47576 0.001738 0.001253 -0.006129
5.37746 7.78586 7.61979 -0.007165 0.002568 0.006131
7.01121 7.40276 7.00587 0.012876 0.005126 -0.005866
6.26607 6.37611 8.27450 0.000237 -0.004122 -0.000613
7.72763 5.73738 3.51330 -0.003083 0.014975 -0.002004
7.24901 4.04007 3.17966 -0.001707 -0.008401 -0.010580
7.44206 4.59325 4.87219 -0.010168 0.004183 0.013218
2.74276 7.81090 5.81612 0.002842 0.024909 0.001684
2.25942 6.12559 6.19570 0.001696 0.013303 0.001629
1.56870 6.96240 4.76970 0.008192 -0.007480 0.004120
4.80484 3.66387 3.79634 0.000655 0.003810 0.008811
-----------------------------------------------------------------------------------
total drift: -0.011012 0.017586 0.007848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0766501179 eV
energy without entropy= -116.0202865218 energy(sigma->0) = -116.05786225
d Force = 0.1755890E-03[ 0.112E-03, 0.239E-03] d Energy = 0.1779643E-03-0.238E-05
d Force = 0.1774178E+00[ 0.178E+00, 0.177E+00] d Ewald = 0.1774178E+00 0.174E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000178 1 .order -0.000176 -0.000239 -0.000112
(g-gl).g = 0.601E-03 g.g = 0.579E-03 gl.gl = 0.721E-03
g(Force) = 0.579E-03 g(Stress)= 0.000E+00 ortho =-0.889E-05
gamma = 0.83472
trial = 0.41848
opt step = 0.78847 (harmonic = 0.78847) maximal distance =0.00654495
next E = -116.076697 (d E = -0.00023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2026145E-04 (-0.2348541E-02)
number of electron 57.0000090 magnetization
augmentation part 3.0701426 magnetization
free energy = -0.116076673542E+03 energy without entropy= -0.116020310196E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3116104E-04 (-0.4032086E-04)
number of electron 57.0000090 magnetization
augmentation part 3.0702148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
1.2352
free energy = -0.116076704703E+03 energy without entropy= -0.116020341281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 261( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.2322005E-05 (-0.1289694E-05)
number of electron 57.0000090 magnetization
augmentation part 3.0702148 magnetization
free energy = -0.116076702381E+03 energy without entropy= -0.116020338953E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5987 2 -79.7814 3 -79.7800 4 -80.2318 5 -79.7171
6 -58.8582 7 -58.8991 8 -58.9650 9 -58.9219 10 -41.0869
11 -41.1193 12 -41.1347 13 -41.1505 14 -41.1319 15 -41.1526
16 -41.3283 17 -41.2146 18 -41.2072 19 -41.2335 20 -41.0991
21 -41.1712 22 -39.1506
E-fermi : -2.9368 XC(G=0): -2.5381 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4346 2.00000
3 -24.2633 2.00000
4 -24.2063 2.00000
5 -16.6954 2.00000
6 -16.1162 2.00000
7 -16.0026 2.00000
8 -15.8948 2.00000
9 -12.5848 2.00000
10 -11.3922 2.00000
11 -11.2254 2.00000
12 -11.1800 2.00000
13 -10.3548 2.00000
14 -10.2272 2.00000
15 -10.1083 2.00000
16 -10.0685 2.00000
17 -10.0220 2.00000
18 -9.7846 2.00000
19 -9.6944 2.00000
20 -9.6201 2.00000
21 -7.5953 2.00000
22 -7.1449 2.00000
23 -6.8142 2.00000
24 -6.5955 2.00000
25 -6.4864 2.00000
26 -6.2112 2.00000
27 -6.0206 2.00000
28 -5.7366 2.00000
29 -2.9325 0.96389
30 -0.2326 -0.00000
31 0.7012 -0.00000
32 0.8574 -0.00000
33 1.0066 -0.00000
34 1.0617 -0.00000
35 1.1947 -0.00000
36 1.2881 -0.00000
37 1.8508 -0.00000
38 1.8878 -0.00000
39 2.0618 -0.00000
40 2.1244 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4350 2.00000
3 -24.2638 2.00000
4 -24.2068 2.00000
5 -16.6949 2.00000
6 -16.1160 2.00000
7 -16.0029 2.00000
8 -15.8965 2.00000
9 -12.5841 2.00000
10 -11.3919 2.00000
11 -11.2258 2.00000
12 -11.1796 2.00000
13 -10.3570 2.00000
14 -10.2278 2.00000
15 -10.1094 2.00000
16 -10.0679 2.00000
17 -10.0217 2.00000
18 -9.7850 2.00000
19 -9.6979 2.00000
20 -9.6207 2.00000
21 -7.5979 2.00000
22 -7.1420 2.00000
23 -6.8149 2.00000
24 -6.5962 2.00000
25 -6.4884 2.00000
26 -6.2119 2.00000
27 -6.0207 2.00000
28 -5.7394 2.00000
29 -2.9342 0.97832
30 0.0013 -0.00000
31 0.2327 -0.00000
32 0.7864 -0.00000
33 1.0837 -0.00000
34 1.3446 -0.00000
35 1.3822 -0.00000
36 1.4303 -0.00000
37 1.6090 -0.00000
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40 2.1102 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4350 2.00000
3 -24.2637 2.00000
4 -24.2068 2.00000
5 -16.6955 2.00000
6 -16.1166 2.00000
7 -16.0029 2.00000
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9 -12.5852 2.00000
10 -11.3930 2.00000
11 -11.2257 2.00000
12 -11.1804 2.00000
13 -10.3542 2.00000
14 -10.2267 2.00000
15 -10.1112 2.00000
16 -10.0691 2.00000
17 -10.0224 2.00000
18 -9.7859 2.00000
19 -9.6946 2.00000
20 -9.6208 2.00000
21 -7.5966 2.00000
22 -7.1460 2.00000
23 -6.8160 2.00000
24 -6.5964 2.00000
25 -6.4838 2.00000
26 -6.2092 2.00000
27 -6.0216 2.00000
28 -5.7373 2.00000
29 -2.9404 1.03011
30 -0.0844 -0.00000
31 0.3615 -0.00000
32 0.8588 -0.00000
33 0.9348 -0.00000
34 1.1811 -0.00000
35 1.2029 -0.00000
36 1.4535 -0.00000
37 1.5934 -0.00000
38 1.7011 -0.00000
39 2.0106 -0.00000
40 2.2784 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4350 2.00000
3 -24.2637 2.00000
4 -24.2068 2.00000
5 -16.6954 2.00000
6 -16.1161 2.00000
7 -16.0035 2.00000
8 -15.8950 2.00000
9 -12.5845 2.00000
10 -11.3925 2.00000
11 -11.2275 2.00000
12 -11.1805 2.00000
13 -10.3551 2.00000
14 -10.2290 2.00000
15 -10.1061 2.00000
16 -10.0695 2.00000
17 -10.0225 2.00000
18 -9.7855 2.00000
19 -9.6945 2.00000
20 -9.6209 2.00000
21 -7.5961 2.00000
22 -7.1455 2.00000
23 -6.8155 2.00000
24 -6.5962 2.00000
25 -6.4877 2.00000
26 -6.2113 2.00000
27 -6.0221 2.00000
28 -5.7371 2.00000
29 -2.9326 0.96439
30 -0.0044 -0.00000
31 0.1301 -0.00000
32 0.8675 -0.00000
33 1.1767 -0.00000
34 1.2178 -0.00000
35 1.3479 -0.00000
36 1.4470 -0.00000
37 1.4988 -0.00000
38 1.7245 -0.00000
39 1.7890 -0.00000
40 2.1981 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2134 2.00000
2 -24.4350 2.00000
3 -24.2638 2.00000
4 -24.2068 2.00000
5 -16.6948 2.00000
6 -16.1162 2.00000
7 -16.0029 2.00000
8 -15.8965 2.00000
9 -12.5842 2.00000
10 -11.3922 2.00000
11 -11.2257 2.00000
12 -11.1794 2.00000
13 -10.3559 2.00000
14 -10.2267 2.00000
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16 -10.0678 2.00000
17 -10.0215 2.00000
18 -9.7855 2.00000
19 -9.6977 2.00000
20 -9.6208 2.00000
21 -7.5984 2.00000
22 -7.1426 2.00000
23 -6.8155 2.00000
24 -6.5961 2.00000
25 -6.4854 2.00000
26 -6.2089 2.00000
27 -6.0209 2.00000
28 -5.7390 2.00000
29 -2.9412 1.03722
30 0.1736 -0.00000
31 0.2935 -0.00000
32 0.5885 -0.00000
33 0.7927 -0.00000
34 1.0995 -0.00000
35 1.3205 -0.00000
36 1.4560 -0.00000
37 1.5689 -0.00000
38 1.8437 -0.00000
39 1.9858 -0.00000
40 2.1512 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2135 2.00000
2 -24.4349 2.00000
3 -24.2638 2.00000
4 -24.2068 2.00000
5 -16.6953 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2637 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4346 2.00000
3 -24.2633 2.00000
4 -24.2064 2.00000
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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
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.858 -6.831 -0.009 0.093 -0.080 -0.003 -0.039 0.029
-6.831 3.814 0.046 -0.043 0.048 -0.008 0.019 -0.016
-0.009 0.046 5.781 0.034 0.226 -1.893 -0.022 -0.102
0.093 -0.043 0.034 5.905 0.340 -0.022 -1.940 -0.145
-0.080 0.048 0.226 0.340 5.921 -0.101 -0.145 -1.926
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-0.039 0.019 -0.022 -1.940 -0.145 0.010 0.662 0.057
0.029 -0.016 -0.102 -0.145 -1.926 0.041 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.53103 342.72968 618.40315 -177.54680 59.95850 -54.18366
Hartree 1511.44962 1161.82744 1345.32895 -128.32887 34.42636 -51.61261
E(xc) -233.50269 -233.64382 -233.58786 -0.00205 0.12776 0.03343
Local -2957.87493 -2135.13122 -2583.53640 301.49041 -89.27523 107.51029
n-local -115.66116 -119.92690 -117.59336 -1.30655 0.57986 0.00551
augment 21.72555 22.84876 22.09032 0.33762 -0.37209 -0.09288
Kinetic 928.31388 945.13205 933.01316 5.33273 -5.35821 -1.70286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7711623 -3.9164738 -3.6345139 -0.0235185 0.0869463 -0.0427818
in kB -6.0420708 -6.2748855 -5.8231358 -0.0376809 0.1393033 -0.0685440
external PRESSURE = -6.0466974 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.183E+02 0.176E+01 -.130E+02 -.161E+02 -.738E+00 0.202E+00 -.211E+01 -.103E+01 0.973E-03 0.267E-02 0.265E-02
-.129E+03 -.195E+03 -.433E+02 0.149E+03 0.206E+03 0.686E+02 -.198E+02 -.107E+02 -.253E+02 -.359E-02 0.736E-04 0.239E-02
0.536E+00 0.166E+03 -.188E+03 -.772E+01 -.197E+03 0.195E+03 0.718E+01 0.316E+02 -.680E+01 -.359E-02 0.749E-02 -.515E-02
0.385E+02 0.172E+03 0.175E+03 -.616E+02 -.184E+03 -.195E+03 0.232E+02 0.119E+02 0.207E+02 0.112E-01 -.667E-02 0.567E-02
0.189E+03 0.889E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.644E+01 0.172E+02 0.301E+02 0.290E-02 0.115E-01 0.128E-01
0.144E+01 -.158E+03 0.158E+03 -.264E+01 0.162E+03 -.164E+03 0.120E+01 -.401E+01 0.561E+01 -.374E-03 0.258E-04 -.208E-02
-.826E+02 -.811E+02 -.186E+03 0.855E+02 0.853E+02 0.191E+03 -.293E+01 -.422E+01 -.489E+01 0.912E-03 0.224E-02 -.972E-03
-.188E+03 0.103E+03 0.495E+02 0.195E+03 -.106E+03 -.496E+02 -.700E+01 0.233E+01 0.292E-01 0.186E-02 -.174E-02 0.404E-02
0.190E+03 -.496E+02 -.843E+02 -.195E+03 0.516E+02 0.883E+02 0.526E+01 -.208E+01 -.399E+01 -.168E-02 0.129E-02 0.292E-02
-.169E+02 -.759E+02 0.748E+01 0.184E+02 0.814E+02 -.654E+01 -.144E+01 -.544E+01 -.944E+00 0.986E-04 -.513E-03 -.721E-03
0.605E+02 -.273E+02 0.419E+02 -.659E+02 0.271E+02 -.434E+02 0.543E+01 0.176E+00 0.144E+01 0.522E-03 0.372E-03 -.993E-04
-.363E+02 -.367E+01 0.692E+02 0.393E+02 0.173E+01 -.735E+02 -.302E+01 0.194E+01 0.428E+01 -.512E-03 -.186E-03 0.175E-03
0.289E+02 -.584E+02 -.442E+02 -.324E+02 0.626E+02 0.455E+02 0.349E+01 -.420E+01 -.131E+01 0.258E-03 0.916E-03 -.372E-03
-.691E+02 -.357E+02 -.120E+02 0.740E+02 0.380E+02 0.101E+02 -.483E+01 -.229E+01 0.184E+01 0.364E-03 0.144E-03 -.258E-03
-.211E+02 0.265E+02 -.697E+02 0.221E+02 -.295E+02 0.745E+02 -.103E+01 0.305E+01 -.470E+01 -.452E-04 0.458E-03 0.259E-03
-.632E+02 -.295E+02 0.321E+02 0.664E+02 0.339E+02 -.339E+02 -.316E+01 -.431E+01 0.180E+01 0.715E-03 -.212E-03 0.709E-03
-.295E+02 0.608E+02 0.466E+02 0.302E+02 -.652E+02 -.502E+02 -.672E+00 0.447E+01 0.356E+01 0.690E-03 -.122E-02 0.713E-03
-.475E+02 0.388E+02 -.485E+02 0.492E+02 -.404E+02 0.537E+02 -.168E+01 0.157E+01 -.520E+01 0.593E-03 -.173E-03 0.778E-03
0.199E+02 -.657E+02 -.368E+02 -.186E+02 0.707E+02 0.391E+02 -.128E+01 -.496E+01 -.221E+01 -.378E-04 -.929E-03 0.160E-02
0.399E+02 0.373E+02 -.576E+02 -.410E+02 -.409E+02 0.617E+02 0.110E+01 0.362E+01 -.417E+01 -.906E-03 -.284E-03 -.544E-03
0.690E+02 -.129E+02 0.266E+02 -.736E+02 0.135E+02 -.297E+02 0.468E+01 -.646E+00 0.313E+01 0.296E-03 0.114E-02 0.250E-03
0.217E+02 0.487E+02 0.120E+02 -.218E+02 -.486E+02 -.120E+02 0.589E-01 -.105E-01 0.273E-01 0.183E-03 -.402E-03 -.908E-03
-----------------------------------------------------------------------------------------------
-.114E+02 -.328E+02 -.120E+02 0.391E-13 -.114E-12 0.133E-12 0.114E+02 0.328E+02 0.120E+02 0.108E-01 0.160E-01 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10275 6.41186 4.84687 -0.014996 0.010878 -0.003447
5.73480 7.89313 4.51058 -0.019570 -0.034358 0.020974
5.49808 6.08576 6.39829 -0.008222 -0.014017 -0.024881
5.72430 5.23882 3.84335 0.028069 0.001438 -0.000858
3.50263 6.31947 4.53317 0.019116 -0.001739 0.000654
5.47401 8.63690 3.31499 0.003163 0.002019 -0.001021
6.06837 6.96539 7.36843 -0.010949 -0.004063 -0.003568
7.11966 4.88951 3.86194 -0.036545 0.005648 -0.015734
2.47449 6.83426 5.37973 0.003366 -0.019047 -0.003365
5.75579 9.68287 3.49994 -0.010596 0.000872 -0.002062
4.40739 8.59475 3.03951 0.017343 0.007325 0.002908
6.07331 8.24680 2.47584 -0.001119 0.001229 -0.000524
5.37713 7.78460 7.62003 -0.015816 0.015636 0.011226
7.01058 7.40273 7.00603 0.024386 0.011917 -0.010456
6.26653 6.37555 8.27401 0.001493 -0.005621 0.006528
7.72745 5.73792 3.51296 0.002128 0.019086 -0.004110
7.24848 4.04102 3.17876 0.003881 -0.020515 -0.019742
7.44180 4.59335 4.87104 -0.002599 -0.001237 0.029272
2.74247 7.81217 5.81369 -0.000383 0.017528 -0.000202
2.26065 6.12699 6.19708 0.003509 0.010757 0.003308
1.56778 6.96038 4.77018 0.013279 -0.008081 0.006424
4.80525 3.66342 3.79941 0.001061 0.004343 0.008676
-----------------------------------------------------------------------------------
total drift: -0.011368 0.016956 0.007848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0767023815 eV
energy without entropy= -116.0203389528 energy(sigma->0) = -116.05791457
d Force = 0.4933627E-04[-0.490E-06, 0.992E-04] d Energy = 0.5226358E-04-0.293E-05
d Force = 0.1583869E+00[ 0.159E+00, 0.158E+00] d Ewald = 0.1583870E+00-0.119E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1430134E-03 (-0.4237897E-02)
number of electron 57.0000089 magnetization
augmentation part 3.0698251 magnetization
free energy = -0.116076847717E+03 energy without entropy= -0.116020483834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5781538E-04 (-0.7639254E-04)
number of electron 57.0000089 magnetization
augmentation part 3.0701953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
1.1052
free energy = -0.116076905532E+03 energy without entropy= -0.116020541537E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 262( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4886096E-05 (-0.2107005E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0701953 magnetization
free energy = -0.116076900646E+03 energy without entropy= -0.116020536682E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5978 2 -79.7858 3 -79.7796 4 -80.2273 5 -79.7185
6 -58.8604 7 -58.8993 8 -58.9642 9 -58.9237 10 -41.0851
11 -41.1196 12 -41.1338 13 -41.1518 14 -41.1274 15 -41.1515
16 -41.3248 17 -41.2143 18 -41.2002 19 -41.2241 20 -41.1052
21 -41.1728 22 -39.1495
E-fermi : -2.9365 XC(G=0): -2.5381 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2139 2.00000
2 -24.4343 2.00000
3 -24.2624 2.00000
4 -24.2082 2.00000
5 -16.6943 2.00000
6 -16.1156 2.00000
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9 -12.5838 2.00000
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12 -11.1784 2.00000
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14 -10.2266 2.00000
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19 -9.6938 2.00000
20 -9.6195 2.00000
21 -7.5919 2.00000
22 -7.1458 2.00000
23 -6.8135 2.00000
24 -6.5952 2.00000
25 -6.4851 2.00000
26 -6.2147 2.00000
27 -6.0224 2.00000
28 -5.7384 2.00000
29 -2.9322 0.96405
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31 0.7004 -0.00000
32 0.8582 -0.00000
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34 1.0615 -0.00000
35 1.1949 -0.00000
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37 1.8505 -0.00000
38 1.8883 -0.00000
39 2.0614 -0.00000
40 2.1232 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2143 2.00000
2 -24.4348 2.00000
3 -24.2629 2.00000
4 -24.2087 2.00000
5 -16.6939 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2143 2.00000
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5 -16.6945 2.00000
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25 -6.4826 2.00000
26 -6.2127 2.00000
27 -6.0234 2.00000
28 -5.7392 2.00000
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39 2.0103 -0.00000
40 2.2780 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2143 2.00000
2 -24.4347 2.00000
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26 -6.2149 2.00000
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29 -2.9323 0.96455
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2629 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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26 -6.2117 2.00000
27 -6.0236 2.00000
28 -5.7387 2.00000
29 -2.9395 1.02525
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31 0.2468 -0.00000
32 0.6206 -0.00000
33 0.7185 -0.00000
34 1.0742 -0.00000
35 1.4202 -0.00000
36 1.5179 -0.00000
37 1.7372 -0.00000
38 1.7810 -0.00000
39 1.9372 -0.00000
40 2.1389 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2143 2.00000
2 -24.4347 2.00000
3 -24.2628 2.00000
4 -24.2087 2.00000
5 -16.6936 2.00000
6 -16.1150 2.00000
7 -16.0050 2.00000
8 -15.8946 2.00000
9 -12.5825 2.00000
10 -11.3915 2.00000
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12 -11.1780 2.00000
13 -10.3560 2.00000
14 -10.2284 2.00000
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18 -9.7844 2.00000
19 -9.6969 2.00000
20 -9.6202 2.00000
21 -7.5944 2.00000
22 -7.1426 2.00000
23 -6.8141 2.00000
24 -6.5960 2.00000
25 -6.4877 2.00000
26 -6.2148 2.00000
27 -6.0228 2.00000
28 -5.7406 2.00000
29 -2.9333 0.97273
30 0.2247 -0.00000
31 0.2891 -0.00000
32 0.4822 -0.00000
33 0.6802 -0.00000
34 1.1019 -0.00000
35 1.4122 -0.00000
36 1.6458 -0.00000
37 1.7487 -0.00000
38 1.8166 -0.00000
39 1.9865 -0.00000
40 2.1626 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2139 2.00000
2 -24.4344 2.00000
3 -24.2625 2.00000
4 -24.2083 2.00000
5 -16.6934 2.00000
6 -16.1150 2.00000
7 -16.0048 2.00000
8 -15.8944 2.00000
9 -12.5823 2.00000
10 -11.3915 2.00000
11 -11.2274 2.00000
12 -11.1776 2.00000
13 -10.3546 2.00000
14 -10.2271 2.00000
15 -10.1076 2.00000
16 -10.0682 2.00000
17 -10.0203 2.00000
18 -9.7847 2.00000
19 -9.6961 2.00000
20 -9.6200 2.00000
21 -7.5948 2.00000
22 -7.1424 2.00000
23 -6.8144 2.00000
24 -6.5952 2.00000
25 -6.4837 2.00000
26 -6.2108 2.00000
27 -6.0221 2.00000
28 -5.7392 2.00000
29 -2.9398 1.02793
30 0.3966 -0.00000
31 0.4092 -0.00000
32 0.4964 -0.00000
33 0.6970 -0.00000
34 0.9056 -0.00000
35 0.9690 -0.00000
36 1.2127 -0.00000
37 1.3545 -0.00000
38 2.0898 -0.00000
39 2.2600 -0.00000
40 2.2972 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.868 -6.838 0.003 0.090 -0.079 -0.007 -0.038 0.029
-6.838 3.818 0.039 -0.041 0.047 -0.005 0.019 -0.016
0.003 0.039 5.787 0.030 0.233 -1.896 -0.020 -0.104
0.090 -0.041 0.030 5.903 0.342 -0.020 -1.939 -0.146
-0.079 0.047 0.233 0.342 5.927 -0.104 -0.146 -1.927
-0.007 -0.005 -1.896 -0.020 -0.104 0.645 0.009 0.042
-0.038 0.019 -0.020 -1.939 -0.146 0.009 0.662 0.058
0.029 -0.016 -0.104 -0.146 -1.927 0.042 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.60583 342.83970 618.47260 -177.38652 59.72209 -54.48054
Hartree 1511.45013 1161.92290 1345.49424 -128.29783 34.40084 -51.82166
E(xc) -233.49990 -233.64073 -233.58432 -0.00281 0.12765 0.03229
Local -2957.94706 -2135.34448 -2583.79211 301.29843 -89.04972 107.99607
n-local -115.63602 -119.89352 -117.57536 -1.28891 0.56759 0.00351
augment 21.72536 22.84857 22.09097 0.33660 -0.37003 -0.09109
Kinetic 928.29616 945.08978 932.97310 5.31368 -5.33383 -1.66989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7579685 -3.9302492 -3.6733492 -0.0273512 0.0645917 -0.0313173
in kB -6.0209319 -6.2969561 -5.8853568 -0.0438214 0.1034873 -0.0501758
external PRESSURE = -6.0677483 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.129E+02 0.183E+02 0.167E+01 -.131E+02 -.162E+02 -.649E+00 0.205E+00 -.216E+01 -.102E+01 -.106E-02 0.344E-02 0.566E-03
-.129E+03 -.196E+03 -.432E+02 0.149E+03 0.206E+03 0.686E+02 -.198E+02 -.107E+02 -.253E+02 0.456E-02 0.312E-01 -.156E-01
0.467E+00 0.166E+03 -.188E+03 -.762E+01 -.197E+03 0.195E+03 0.715E+01 0.317E+02 -.679E+01 -.313E-02 0.198E-01 0.107E-01
0.385E+02 0.172E+03 0.175E+03 -.617E+02 -.184E+03 -.195E+03 0.232E+02 0.118E+02 0.207E+02 -.781E-02 -.364E-02 0.757E-02
0.189E+03 0.890E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.646E+01 0.172E+02 0.301E+02 -.148E-01 0.180E-01 0.155E-01
0.133E+01 -.158E+03 0.158E+03 -.253E+01 0.162E+03 -.164E+03 0.120E+01 -.401E+01 0.561E+01 -.180E-03 0.629E-03 -.364E-02
-.825E+02 -.811E+02 -.186E+03 0.854E+02 0.853E+02 0.191E+03 -.292E+01 -.422E+01 -.489E+01 0.273E-02 0.696E-02 0.101E-02
-.189E+03 0.103E+03 0.496E+02 0.196E+03 -.106E+03 -.497E+02 -.699E+01 0.233E+01 0.395E-01 0.486E-02 -.279E-02 0.656E-02
0.190E+03 -.495E+02 -.843E+02 -.195E+03 0.516E+02 0.883E+02 0.526E+01 -.206E+01 -.399E+01 -.153E-02 0.518E-02 0.385E-02
-.169E+02 -.759E+02 0.746E+01 0.183E+02 0.813E+02 -.651E+01 -.144E+01 -.544E+01 -.943E+00 -.121E-03 -.127E-02 -.135E-02
0.605E+02 -.273E+02 0.419E+02 -.659E+02 0.271E+02 -.434E+02 0.543E+01 0.176E+00 0.144E+01 0.614E-03 0.543E-03 -.497E-03
-.363E+02 -.373E+01 0.692E+02 0.393E+02 0.180E+01 -.735E+02 -.302E+01 0.193E+01 0.428E+01 -.143E-02 0.355E-03 0.305E-03
0.289E+02 -.584E+02 -.442E+02 -.324E+02 0.626E+02 0.455E+02 0.350E+01 -.420E+01 -.132E+01 0.112E-02 0.990E-03 -.365E-03
-.691E+02 -.357E+02 -.120E+02 0.739E+02 0.380E+02 0.101E+02 -.482E+01 -.229E+01 0.184E+01 -.543E-03 0.379E-03 0.737E-03
-.211E+02 0.265E+02 -.697E+02 0.222E+02 -.296E+02 0.744E+02 -.103E+01 0.305E+01 -.470E+01 -.385E-04 0.163E-02 0.308E-03
-.632E+02 -.295E+02 0.321E+02 0.663E+02 0.339E+02 -.338E+02 -.315E+01 -.431E+01 0.179E+01 0.658E-03 -.319E-03 0.115E-02
-.295E+02 0.607E+02 0.466E+02 0.302E+02 -.652E+02 -.502E+02 -.670E+00 0.446E+01 0.356E+01 0.725E-03 -.115E-02 0.146E-02
-.475E+02 0.388E+02 -.484E+02 0.492E+02 -.404E+02 0.536E+02 -.167E+01 0.157E+01 -.519E+01 0.673E-03 0.857E-05 -.715E-04
0.199E+02 -.658E+02 -.366E+02 -.186E+02 0.707E+02 0.388E+02 -.127E+01 -.495E+01 -.219E+01 -.455E-03 -.192E-02 0.156E-02
0.399E+02 0.372E+02 -.577E+02 -.410E+02 -.408E+02 0.619E+02 0.110E+01 0.361E+01 -.419E+01 -.130E-02 0.271E-04 -.854E-03
0.690E+02 -.128E+02 0.265E+02 -.737E+02 0.134E+02 -.296E+02 0.468E+01 -.637E+00 0.313E+01 0.647E-03 0.208E-02 0.439E-03
0.217E+02 0.487E+02 0.119E+02 -.218E+02 -.487E+02 -.119E+02 0.589E-01 -.105E-01 0.274E-01 -.131E-03 -.238E-03 -.128E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.328E+02 -.120E+02 -.959E-13 0.711E-13 -.373E-13 0.114E+02 0.328E+02 0.120E+02 -.159E-01 0.800E-01 0.281E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10244 6.41215 4.84686 -0.005541 -0.023928 -0.005029
5.73467 7.89231 4.51110 -0.011394 -0.004179 0.006188
5.49820 6.08509 6.39802 -0.008256 -0.009844 -0.022887
5.72464 5.23932 3.84278 0.009035 0.008489 0.001687
3.50283 6.31878 4.53251 -0.002674 0.000271 0.010951
5.47430 8.63679 3.31560 0.004643 0.010531 -0.002850
6.06804 6.96497 7.36841 0.001103 -0.009206 -0.007046
7.11943 4.88992 3.86079 -0.021907 0.010059 -0.000833
2.47450 6.83368 5.37952 0.021437 0.022844 -0.006939
5.75521 9.68326 3.50074 -0.010559 -0.008273 0.001000
4.40785 8.59446 3.03960 0.016307 0.005854 0.003772
6.07395 8.24781 2.47592 -0.002110 -0.000193 0.007518
5.37637 7.78349 7.62058 -0.018134 0.018673 0.011371
7.01041 7.40298 7.00598 0.013504 0.008974 -0.007974
6.26710 6.37475 8.27360 -0.000223 -0.004806 0.006660
7.72730 5.73902 3.51246 -0.000843 0.009444 -0.002613
7.24795 4.04166 3.17723 0.006949 -0.019250 -0.019300
7.44145 4.59343 4.87038 -0.002362 0.000501 0.014961
2.74212 7.81409 5.81082 -0.008601 -0.010650 -0.010397
2.26218 6.12889 6.19880 0.005733 -0.000711 0.010620
1.56700 6.95780 4.77091 0.012544 -0.009767 0.002554
4.80576 3.66299 3.80324 0.001353 0.005167 0.008587
-----------------------------------------------------------------------------------
total drift: -0.010661 0.012232 0.008282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0769006461 eV
energy without entropy= -116.0205366818 energy(sigma->0) = -116.05811266
d Force = 0.1996625E-03[ 0.127E-03, 0.272E-03] d Energy = 0.1982646E-03 0.140E-05
d Force =-0.2542596E+00[-0.253E+00,-0.256E+00] d Ewald =-0.2542593E+00-0.300E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000198 1 .order -0.000200 -0.000272 -0.000127
(g-gl).g = 0.513E-03 g.g = 0.554E-03 gl.gl = 0.579E-03
g(Force) = 0.554E-03 g(Stress)= 0.000E+00 ortho =-0.132E-05
gamma = 0.88596
trial = 0.49248
opt step = 0.92137 (harmonic = 0.92137) maximal distance =0.00716153
next E = -116.076957 (d E = -0.00025)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5110200E-05 (-0.3167672E-02)
number of electron 57.0000087 magnetization
augmentation part 3.0696702 magnetization
free energy = -0.116076910642E+03 energy without entropy= -0.116020546263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3889743E-04 (-0.5426598E-04)
number of electron 57.0000087 magnetization
augmentation part 3.0700186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
free energy = -0.116076949540E+03 energy without entropy= -0.116020585046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 263( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2909079E-05 (-0.1574754E-05)
number of electron 57.0000087 magnetization
augmentation part 3.0700186 magnetization
free energy = -0.116076946631E+03 energy without entropy= -0.116020582155E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5959 2 -79.7896 3 -79.7787 4 -80.2240 5 -79.7200
6 -58.8632 7 -58.8996 8 -58.9627 9 -58.9259 10 -41.0846
11 -41.1216 12 -41.1345 13 -41.1534 14 -41.1246 15 -41.1509
16 -41.3201 17 -41.2125 18 -41.1942 19 -41.2173 20 -41.1111
21 -41.1749 22 -39.1474
E-fermi : -2.9358 XC(G=0): -2.5381 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2144 2.00000
2 -24.4340 2.00000
3 -24.2618 2.00000
4 -24.2099 2.00000
5 -16.6933 2.00000
6 -16.1151 2.00000
7 -16.0054 2.00000
8 -15.8910 2.00000
9 -12.5832 2.00000
10 -11.3925 2.00000
11 -11.2262 2.00000
12 -11.1770 2.00000
13 -10.3532 2.00000
14 -10.2261 2.00000
15 -10.1066 2.00000
16 -10.0693 2.00000
17 -10.0204 2.00000
18 -9.7835 2.00000
19 -9.6932 2.00000
20 -9.6193 2.00000
21 -7.5888 2.00000
22 -7.1468 2.00000
23 -6.8130 2.00000
24 -6.5947 2.00000
25 -6.4840 2.00000
26 -6.2181 2.00000
27 -6.0241 2.00000
28 -5.7401 2.00000
29 -2.9316 0.96420
30 -0.2334 -0.00000
31 0.6990 -0.00000
32 0.8589 -0.00000
33 1.0062 -0.00000
34 1.0610 -0.00000
35 1.1955 -0.00000
36 1.2895 -0.00000
37 1.8500 -0.00000
38 1.8894 -0.00000
39 2.0615 -0.00000
40 2.1220 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2148 2.00000
2 -24.4344 2.00000
3 -24.2623 2.00000
4 -24.2103 2.00000
5 -16.6929 2.00000
6 -16.1149 2.00000
7 -16.0057 2.00000
8 -15.8928 2.00000
9 -12.5825 2.00000
10 -11.3921 2.00000
11 -11.2267 2.00000
12 -11.1765 2.00000
13 -10.3554 2.00000
14 -10.2268 2.00000
15 -10.1077 2.00000
16 -10.0687 2.00000
17 -10.0201 2.00000
18 -9.7839 2.00000
19 -9.6966 2.00000
20 -9.6199 2.00000
21 -7.5915 2.00000
22 -7.1438 2.00000
23 -6.8137 2.00000
24 -6.5954 2.00000
25 -6.4860 2.00000
26 -6.2188 2.00000
27 -6.0241 2.00000
28 -5.7429 2.00000
29 -2.9333 0.97862
30 0.0016 -0.00000
31 0.2310 -0.00000
32 0.7849 -0.00000
33 1.0847 -0.00000
34 1.3441 -0.00000
35 1.3831 -0.00000
36 1.4292 -0.00000
37 1.6084 -0.00000
38 1.6361 -0.00000
39 1.8362 -0.00000
40 2.1093 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2148 2.00000
2 -24.4344 2.00000
3 -24.2622 2.00000
4 -24.2104 2.00000
5 -16.6934 2.00000
6 -16.1155 2.00000
7 -16.0057 2.00000
8 -15.8912 2.00000
9 -12.5836 2.00000
10 -11.3932 2.00000
11 -11.2266 2.00000
12 -11.1773 2.00000
13 -10.3526 2.00000
14 -10.2256 2.00000
15 -10.1095 2.00000
16 -10.0700 2.00000
17 -10.0208 2.00000
18 -9.7848 2.00000
19 -9.6933 2.00000
20 -9.6200 2.00000
21 -7.5902 2.00000
22 -7.1479 2.00000
23 -6.8147 2.00000
24 -6.5956 2.00000
25 -6.4815 2.00000
26 -6.2161 2.00000
27 -6.0251 2.00000
28 -5.7409 2.00000
29 -2.9393 1.02984
30 -0.0860 -0.00000
31 0.3628 -0.00000
32 0.8584 -0.00000
33 0.9342 -0.00000
34 1.1809 -0.00000
35 1.2020 -0.00000
36 1.4533 -0.00000
37 1.5934 -0.00000
38 1.7009 -0.00000
39 2.0105 -0.00000
40 2.2770 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2148 2.00000
2 -24.4344 2.00000
3 -24.2623 2.00000
4 -24.2104 2.00000
5 -16.6933 2.00000
6 -16.1149 2.00000
7 -16.0063 2.00000
8 -15.8913 2.00000
9 -12.5829 2.00000
10 -11.3928 2.00000
11 -11.2284 2.00000
12 -11.1774 2.00000
13 -10.3535 2.00000
14 -10.2280 2.00000
15 -10.1044 2.00000
16 -10.0703 2.00000
17 -10.0209 2.00000
18 -9.7843 2.00000
19 -9.6932 2.00000
20 -9.6201 2.00000
21 -7.5896 2.00000
22 -7.1474 2.00000
23 -6.8142 2.00000
24 -6.5954 2.00000
25 -6.4853 2.00000
26 -6.2183 2.00000
27 -6.0256 2.00000
28 -5.7406 2.00000
29 -2.9316 0.96469
30 -0.0053 -0.00000
31 0.1291 -0.00000
32 0.8692 -0.00000
33 1.1754 -0.00000
34 1.2184 -0.00000
35 1.3484 -0.00000
36 1.4464 -0.00000
37 1.4995 -0.00000
38 1.7247 -0.00000
39 1.7882 -0.00000
40 2.1990 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2148 2.00000
2 -24.4343 2.00000
3 -24.2623 2.00000
4 -24.2103 2.00000
5 -16.6927 2.00000
6 -16.1151 2.00000
7 -16.0057 2.00000
8 -15.8928 2.00000
9 -12.5826 2.00000
10 -11.3924 2.00000
11 -11.2265 2.00000
12 -11.1764 2.00000
13 -10.3543 2.00000
14 -10.2257 2.00000
15 -10.1100 2.00000
16 -10.0687 2.00000
17 -10.0199 2.00000
18 -9.7844 2.00000
19 -9.6964 2.00000
20 -9.6200 2.00000
21 -7.5920 2.00000
22 -7.1444 2.00000
23 -6.8142 2.00000
24 -6.5953 2.00000
25 -6.4831 2.00000
26 -6.2157 2.00000
27 -6.0243 2.00000
28 -5.7425 2.00000
29 -2.9401 1.03691
30 0.1733 -0.00000
31 0.2921 -0.00000
32 0.5890 -0.00000
33 0.7919 -0.00000
34 1.0993 -0.00000
35 1.3191 -0.00000
36 1.4551 -0.00000
37 1.5687 -0.00000
38 1.8422 -0.00000
39 1.9869 -0.00000
40 2.1525 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2148 2.00000
2 -24.4343 2.00000
3 -24.2623 2.00000
4 -24.2104 2.00000
5 -16.6932 2.00000
6 -16.1151 2.00000
7 -16.0064 2.00000
8 -15.8913 2.00000
9 -12.5830 2.00000
10 -11.3930 2.00000
11 -11.2282 2.00000
12 -11.1773 2.00000
13 -10.3523 2.00000
14 -10.2269 2.00000
15 -10.1070 2.00000
16 -10.0702 2.00000
17 -10.0208 2.00000
18 -9.7852 2.00000
19 -9.6929 2.00000
20 -9.6199 2.00000
21 -7.5903 2.00000
22 -7.1476 2.00000
23 -6.8148 2.00000
24 -6.5954 2.00000
25 -6.4821 2.00000
26 -6.2150 2.00000
27 -6.0253 2.00000
28 -5.7403 2.00000
29 -2.9387 1.02511
30 0.1312 -0.00000
31 0.2455 -0.00000
32 0.6223 -0.00000
33 0.7197 -0.00000
34 1.0736 -0.00000
35 1.4203 -0.00000
36 1.5164 -0.00000
37 1.7366 -0.00000
38 1.7806 -0.00000
39 1.9375 -0.00000
40 2.1387 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2622 2.00000
4 -24.2104 2.00000
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36 1.6460 -0.00000
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39 1.9866 -0.00000
40 2.1617 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2145 2.00000
2 -24.4340 2.00000
3 -24.2619 2.00000
4 -24.2100 2.00000
5 -16.6924 2.00000
6 -16.1145 2.00000
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22 -7.1433 2.00000
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24 -6.5947 2.00000
25 -6.4826 2.00000
26 -6.2142 2.00000
27 -6.0238 2.00000
28 -5.7409 2.00000
29 -2.9391 1.02777
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39 2.2601 -0.00000
40 2.2970 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.879 -6.844 0.013 0.088 -0.078 -0.011 -0.037 0.028
-6.844 3.821 0.033 -0.040 0.046 -0.003 0.018 -0.016
0.013 0.033 5.794 0.025 0.240 -1.898 -0.019 -0.107
0.088 -0.040 0.025 5.903 0.343 -0.019 -1.939 -0.146
-0.078 0.046 0.240 0.343 5.933 -0.107 -0.146 -1.930
-0.011 -0.003 -1.898 -0.019 -0.107 0.646 0.009 0.043
-0.037 0.018 -0.019 -1.939 -0.146 0.009 0.662 0.058
0.028 -0.016 -0.107 -0.146 -1.930 0.043 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.66962 342.93358 618.53417 -177.24691 59.51678 -54.73848
Hartree 1511.44837 1161.99883 1345.64028 -128.27202 34.37872 -52.00130
E(xc) -233.49627 -233.63689 -233.58009 -0.00337 0.12746 0.03140
Local -2958.00625 -2135.52404 -2584.02073 301.13377 -88.85606 108.41716
n-local -115.61707 -119.86825 -117.56300 -1.27382 0.55567 0.00410
augment 21.72490 22.84812 22.09094 0.33579 -0.36840 -0.08951
Kinetic 928.28418 945.05867 932.93896 5.29799 -5.31448 -1.64208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7449899 -3.9424395 -3.7119357 -0.0285743 0.0396957 -0.0187086
in kB -6.0001379 -6.3164872 -5.9471792 -0.0457812 0.0635996 -0.0299744
external PRESSURE = -6.0879348 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.184E+02 0.158E+01 -.132E+02 -.163E+02 -.571E+00 0.208E+00 -.220E+01 -.102E+01 -.145E-02 0.407E-02 0.347E-03
-.129E+03 -.196E+03 -.432E+02 0.149E+03 0.206E+03 0.685E+02 -.198E+02 -.107E+02 -.253E+02 0.188E-02 0.237E-01 -.114E-01
0.408E+00 0.166E+03 -.188E+03 -.753E+01 -.198E+03 0.195E+03 0.712E+01 0.317E+02 -.678E+01 -.420E-02 0.169E-01 0.716E-02
0.385E+02 0.172E+03 0.175E+03 -.617E+02 -.183E+03 -.195E+03 0.232E+02 0.118E+02 0.207E+02 -.691E-02 -.131E-02 0.549E-02
0.190E+03 0.891E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.647E+01 0.172E+02 0.301E+02 -.106E-01 0.155E-01 0.118E-01
0.123E+01 -.158E+03 0.158E+03 -.243E+01 0.162E+03 -.164E+03 0.120E+01 -.401E+01 0.561E+01 -.821E-03 0.928E-03 -.342E-02
-.825E+02 -.811E+02 -.186E+03 0.854E+02 0.853E+02 0.191E+03 -.291E+01 -.423E+01 -.489E+01 0.161E-02 0.618E-02 0.108E-02
-.189E+03 0.103E+03 0.497E+02 0.196E+03 -.106E+03 -.498E+02 -.699E+01 0.234E+01 0.497E-01 0.288E-02 -.137E-02 0.473E-02
0.190E+03 -.495E+02 -.843E+02 -.195E+03 0.516E+02 0.883E+02 0.527E+01 -.204E+01 -.399E+01 -.156E-02 0.465E-02 0.333E-02
-.168E+02 -.759E+02 0.744E+01 0.182E+02 0.813E+02 -.649E+01 -.143E+01 -.544E+01 -.942E+00 -.214E-03 -.110E-02 -.122E-02
0.605E+02 -.273E+02 0.420E+02 -.659E+02 0.271E+02 -.434E+02 0.543E+01 0.177E+00 0.145E+01 0.441E-03 0.491E-03 -.434E-03
-.363E+02 -.380E+01 0.692E+02 0.393E+02 0.187E+01 -.735E+02 -.302E+01 0.193E+01 0.428E+01 -.130E-02 0.422E-03 0.167E-03
0.289E+02 -.583E+02 -.442E+02 -.324E+02 0.626E+02 0.455E+02 0.350E+01 -.420E+01 -.132E+01 0.687E-03 0.101E-02 -.237E-03
-.691E+02 -.357E+02 -.120E+02 0.739E+02 0.380E+02 0.101E+02 -.482E+01 -.229E+01 0.184E+01 -.335E-03 0.521E-03 0.559E-03
-.212E+02 0.265E+02 -.697E+02 0.222E+02 -.296E+02 0.744E+02 -.103E+01 0.305E+01 -.469E+01 -.117E-03 0.139E-02 0.472E-03
-.632E+02 -.296E+02 0.320E+02 0.663E+02 0.339E+02 -.338E+02 -.315E+01 -.431E+01 0.179E+01 0.500E-03 0.125E-03 0.796E-03
-.295E+02 0.607E+02 0.467E+02 0.301E+02 -.652E+02 -.502E+02 -.668E+00 0.446E+01 0.357E+01 0.450E-03 -.106E-02 0.944E-03
-.475E+02 0.388E+02 -.484E+02 0.492E+02 -.404E+02 0.536E+02 -.167E+01 0.157E+01 -.518E+01 0.518E-03 0.820E-04 0.129E-03
0.199E+02 -.658E+02 -.365E+02 -.187E+02 0.707E+02 0.386E+02 -.126E+01 -.494E+01 -.217E+01 -.351E-03 -.147E-02 0.130E-02
0.398E+02 0.371E+02 -.578E+02 -.409E+02 -.407E+02 0.620E+02 0.109E+01 0.361E+01 -.420E+01 -.109E-02 0.125E-03 -.685E-03
0.690E+02 -.127E+02 0.265E+02 -.737E+02 0.133E+02 -.296E+02 0.469E+01 -.628E+00 0.312E+01 0.605E-03 0.186E-02 0.367E-03
0.217E+02 0.487E+02 0.118E+02 -.218E+02 -.487E+02 -.118E+02 0.589E-01 -.106E-01 0.274E-01 -.300E-03 -.251E-03 -.119E-02
-----------------------------------------------------------------------------------------------
-.115E+02 -.328E+02 -.121E+02 -.853E-13 0.497E-13 -.231E-12 0.115E+02 0.328E+02 0.120E+02 -.197E-01 0.714E-01 0.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10217 6.41240 4.84686 0.002660 -0.055107 -0.007346
5.73455 7.89159 4.51155 -0.003705 0.025186 -0.007428
5.49830 6.08450 6.39779 -0.008752 -0.005843 -0.019106
5.72494 5.23976 3.84228 -0.007164 0.014653 0.003973
3.50301 6.31817 4.53193 -0.023558 0.003008 0.020642
5.47456 8.63670 3.31614 0.007135 0.017565 -0.004259
6.06776 6.96461 7.36839 0.013390 -0.012519 -0.011468
7.11924 4.89029 3.85978 -0.009085 0.013739 0.013539
2.47451 6.83318 5.37934 0.037779 0.059291 -0.010534
5.75470 9.68359 3.50144 -0.010684 -0.016903 0.003468
4.40825 8.59421 3.03968 0.015666 0.004443 0.004399
6.07450 8.24868 2.47600 -0.003474 -0.001459 0.015037
5.37571 7.78253 7.62106 -0.019338 0.020375 0.011278
7.01027 7.40320 7.00594 0.002572 0.005748 -0.005255
6.26759 6.37405 8.27323 -0.001711 -0.003559 0.006022
7.72716 5.73997 3.51202 -0.003788 0.000217 -0.001020
7.24749 4.04222 3.17590 0.009624 -0.017876 -0.018373
7.44113 4.59351 4.86980 -0.002713 0.002132 0.001266
2.74182 7.81575 5.80833 -0.016085 -0.036676 -0.019705
2.26352 6.13055 6.20029 0.007741 -0.010526 0.016857
1.56633 6.95556 4.77154 0.012005 -0.011476 -0.000443
4.80620 3.66262 3.80658 0.001489 0.005588 0.008457
-----------------------------------------------------------------------------------
total drift: -0.009207 0.012951 0.008565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0769466308 eV
energy without entropy= -116.0205821550 energy(sigma->0) = -116.05815847
d Force = 0.5126693E-04[-0.793E-05, 0.110E-03] d Energy = 0.4598465E-04 0.528E-05
d Force =-0.2192481E+00[-0.218E+00,-0.220E+00] d Ewald =-0.2192478E+00-0.252E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1287694E-03 (-0.2078510E-02)
number of electron 57.0000086 magnetization
augmentation part 3.0697263 magnetization
free energy = -0.116077078309E+03 energy without entropy= -0.116020713567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2435262E-04 (-0.3330046E-04)
number of electron 57.0000086 magnetization
augmentation part 3.0700440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
1.2250
free energy = -0.116077102662E+03 energy without entropy= -0.116020737911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 264( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2219099E-05 (-0.1289303E-05)
number of electron 57.0000086 magnetization
augmentation part 3.0700440 magnetization
free energy = -0.116077100443E+03 energy without entropy= -0.116020735721E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5950 2 -79.7890 3 -79.7793 4 -80.2244 5 -79.7206
6 -58.8631 7 -58.9013 8 -58.9630 9 -58.9263 10 -41.0874
11 -41.1232 12 -41.1358 13 -41.1498 14 -41.1233 15 -41.1502
16 -41.3168 17 -41.2065 18 -41.1905 19 -41.2218 20 -41.1072
21 -41.1747 22 -39.1472
E-fermi : -2.9366 XC(G=0): -2.5377 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4358 2.00000
3 -24.2629 2.00000
4 -24.2092 2.00000
5 -16.6929 2.00000
6 -16.1145 2.00000
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20 -9.6187 2.00000
21 -7.5866 2.00000
22 -7.1471 2.00000
23 -6.8124 2.00000
24 -6.5951 2.00000
25 -6.4837 2.00000
26 -6.2181 2.00000
27 -6.0248 2.00000
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32 0.8599 -0.00000
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36 1.2903 -0.00000
37 1.8501 -0.00000
38 1.8899 -0.00000
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40 2.1215 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4362 2.00000
3 -24.2634 2.00000
4 -24.2096 2.00000
5 -16.6925 2.00000
6 -16.1143 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
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14 -10.2255 2.00000
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18 -9.7846 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2164 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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25 -6.4863 2.00000
26 -6.2182 2.00000
27 -6.0252 2.00000
28 -5.7427 2.00000
29 -2.9334 0.97292
30 0.2253 -0.00000
31 0.2886 -0.00000
32 0.4815 -0.00000
33 0.6791 -0.00000
34 1.1024 -0.00000
35 1.4128 -0.00000
36 1.6465 -0.00000
37 1.7491 -0.00000
38 1.8181 -0.00000
39 1.9870 -0.00000
40 2.1624 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4358 2.00000
3 -24.2630 2.00000
4 -24.2093 2.00000
5 -16.6920 2.00000
6 -16.1139 2.00000
7 -16.0067 2.00000
8 -15.8911 2.00000
9 -12.5819 2.00000
10 -11.3921 2.00000
11 -11.2280 2.00000
12 -11.1771 2.00000
13 -10.3536 2.00000
14 -10.2266 2.00000
15 -10.1072 2.00000
16 -10.0677 2.00000
17 -10.0190 2.00000
18 -9.7843 2.00000
19 -9.6954 2.00000
20 -9.6192 2.00000
21 -7.5895 2.00000
22 -7.1435 2.00000
23 -6.8134 2.00000
24 -6.5951 2.00000
25 -6.4823 2.00000
26 -6.2142 2.00000
27 -6.0245 2.00000
28 -5.7413 2.00000
29 -2.9399 1.02768
30 0.3970 -0.00000
31 0.4075 -0.00000
32 0.4962 -0.00000
33 0.6967 -0.00000
34 0.9078 -0.00000
35 0.9679 -0.00000
36 1.2122 -0.00000
37 1.3559 -0.00000
38 2.0913 -0.00000
39 2.2599 -0.00000
40 2.2977 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.886 -6.848 0.010 0.088 -0.075 -0.010 -0.037 0.027
-6.848 3.824 0.034 -0.040 0.045 -0.003 0.018 -0.015
0.010 0.034 5.795 0.026 0.238 -1.899 -0.019 -0.106
0.088 -0.040 0.026 5.908 0.344 -0.019 -1.941 -0.147
-0.075 0.045 0.238 0.344 5.936 -0.106 -0.146 -1.931
-0.010 -0.003 -1.899 -0.019 -0.106 0.646 0.009 0.043
-0.037 0.018 -0.019 -1.941 -0.146 0.009 0.662 0.058
0.027 -0.015 -0.106 -0.147 -1.931 0.043 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.74099 343.07982 618.59538 -177.39037 59.55708 -55.03101
Hartree 1511.49236 1162.15697 1345.70282 -128.32475 34.34556 -52.17970
E(xc) -233.49450 -233.63470 -233.57849 -0.00359 0.12713 0.03055
Local -2958.12045 -2135.83180 -2584.15952 301.31937 -88.84884 108.87323
n-local -115.61268 -119.86035 -117.54828 -1.27774 0.55790 0.00289
augment 21.72594 22.84856 22.09110 0.33670 -0.36856 -0.08844
Kinetic 928.28627 945.03684 932.91354 5.30502 -5.32502 -1.62031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7345487 -3.9571273 -3.7359270 -0.0353782 0.0452338 -0.0127904
in kB -5.9834092 -6.3400197 -5.9856176 -0.0566821 0.0724726 -0.0204924
external PRESSURE = -6.1030155 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.184E+02 0.156E+01 -.132E+02 -.163E+02 -.548E+00 0.200E+00 -.219E+01 -.102E+01 -.606E-03 0.111E-02 -.687E-03
-.129E+03 -.196E+03 -.432E+02 0.149E+03 0.206E+03 0.685E+02 -.198E+02 -.107E+02 -.253E+02 0.556E-03 0.578E-02 -.628E-02
0.344E+00 0.166E+03 -.188E+03 -.745E+01 -.198E+03 0.195E+03 0.710E+01 0.317E+02 -.679E+01 0.101E-02 0.118E-01 0.108E-01
0.385E+02 0.172E+03 0.175E+03 -.617E+02 -.183E+03 -.196E+03 0.232E+02 0.118E+02 0.207E+02 -.233E-02 -.787E-02 0.140E-02
0.190E+03 0.892E+02 0.139E+03 -.196E+03 -.106E+03 -.169E+03 0.648E+01 0.172E+02 0.301E+02 0.177E-02 0.902E-02 0.237E-02
0.115E+01 -.158E+03 0.158E+03 -.234E+01 0.162E+03 -.164E+03 0.120E+01 -.401E+01 0.561E+01 -.112E-02 -.854E-03 -.328E-02
-.824E+02 -.811E+02 -.186E+03 0.854E+02 0.853E+02 0.191E+03 -.292E+01 -.422E+01 -.489E+01 0.608E-03 0.456E-02 0.212E-02
-.189E+03 0.104E+03 0.498E+02 0.196E+03 -.106E+03 -.499E+02 -.699E+01 0.233E+01 0.503E-01 0.678E-03 -.251E-02 0.249E-02
0.190E+03 -.495E+02 -.843E+02 -.195E+03 0.516E+02 0.883E+02 0.526E+01 -.205E+01 -.399E+01 -.265E-02 -.794E-03 0.253E-02
-.168E+02 -.759E+02 0.742E+01 0.182E+02 0.813E+02 -.647E+01 -.143E+01 -.544E+01 -.943E+00 -.107E-05 -.881E-04 -.935E-03
0.605E+02 -.273E+02 0.420E+02 -.659E+02 0.271E+02 -.434E+02 0.543E+01 0.178E+00 0.145E+01 -.196E-03 0.101E-03 -.543E-03
-.363E+02 -.383E+01 0.692E+02 0.393E+02 0.191E+01 -.735E+02 -.302E+01 0.192E+01 0.428E+01 -.792E-03 -.157E-03 -.387E-03
0.289E+02 -.583E+02 -.442E+02 -.324E+02 0.625E+02 0.456E+02 0.350E+01 -.419E+01 -.132E+01 0.111E-02 0.956E-04 -.739E-04
-.691E+02 -.357E+02 -.120E+02 0.739E+02 0.380E+02 0.102E+02 -.482E+01 -.229E+01 0.184E+01 -.512E-03 0.111E-03 0.812E-03
-.212E+02 0.265E+02 -.697E+02 0.222E+02 -.296E+02 0.744E+02 -.104E+01 0.305E+01 -.469E+01 -.218E-03 0.127E-02 0.120E-03
-.632E+02 -.296E+02 0.320E+02 0.663E+02 0.339E+02 -.338E+02 -.315E+01 -.430E+01 0.178E+01 0.241E-04 -.485E-03 0.624E-03
-.295E+02 0.607E+02 0.467E+02 0.301E+02 -.652E+02 -.502E+02 -.667E+00 0.446E+01 0.356E+01 -.354E-04 -.142E-03 0.122E-02
-.475E+02 0.388E+02 -.484E+02 0.492E+02 -.404E+02 0.536E+02 -.167E+01 0.157E+01 -.518E+01 0.560E-04 0.673E-04 -.285E-03
0.199E+02 -.659E+02 -.364E+02 -.187E+02 0.708E+02 0.385E+02 -.126E+01 -.495E+01 -.216E+01 -.638E-04 -.400E-03 0.153E-02
0.398E+02 0.370E+02 -.579E+02 -.409E+02 -.406E+02 0.621E+02 0.109E+01 0.359E+01 -.420E+01 -.855E-03 -.134E-03 -.908E-03
0.691E+02 -.126E+02 0.264E+02 -.737E+02 0.132E+02 -.295E+02 0.469E+01 -.617E+00 0.312E+01 0.164E-03 0.111E-02 0.755E-04
0.217E+02 0.487E+02 0.117E+02 -.217E+02 -.487E+02 -.117E+02 0.588E-01 -.105E-01 0.275E-01 0.481E-06 0.271E-03 -.960E-03
-----------------------------------------------------------------------------------------------
-.115E+02 -.328E+02 -.121E+02 0.995E-13 -.355E-13 0.140E-12 0.115E+02 0.328E+02 0.121E+02 -.339E-02 0.219E-01 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10199 6.41201 4.84678 0.004612 -0.048222 -0.010381
5.73442 7.89128 4.51184 -0.001891 0.031693 -0.011062
5.49829 6.08396 6.39739 -0.004681 -0.001925 -0.006884
5.72510 5.24028 3.84192 -0.014851 0.009754 -0.001129
3.50290 6.31771 4.53169 -0.024687 0.003709 0.021898
5.47485 8.63681 3.31652 0.003715 0.011040 -0.004439
6.06767 6.96419 7.36826 0.009616 -0.004962 -0.009952
7.11897 4.89073 3.85910 0.005060 0.003144 0.011960
2.47493 6.83341 5.37907 0.024815 0.042173 -0.003294
5.75418 9.68368 3.50205 -0.007387 -0.012900 0.005786
4.40875 8.59406 3.03979 0.012013 0.004089 0.002743
6.07492 8.24938 2.47622 -0.002235 -0.002340 0.016880
5.37496 7.78196 7.62158 -0.010754 0.010415 0.006949
7.01017 7.40344 7.00584 -0.004990 0.002556 -0.004476
6.26798 6.37345 8.27300 -0.002549 -0.002936 0.003059
7.72701 5.74076 3.51165 -0.006099 -0.005691 0.000533
7.24722 4.04248 3.17461 0.009118 -0.005741 -0.008427
7.44085 4.59359 4.86934 -0.003228 0.003328 -0.007506
2.74140 7.81671 5.80608 -0.012590 -0.029955 -0.017249
2.26469 6.13179 6.20169 0.012532 -0.002278 0.007859
1.56590 6.95361 4.77205 0.013309 -0.010184 -0.001097
4.80658 3.66238 3.80938 0.001152 0.005233 0.008228
-----------------------------------------------------------------------------------
total drift: -0.008824 0.015094 0.010383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0771004428 eV
energy without entropy= -116.0207357205 energy(sigma->0) = -116.05831220
d Force = 0.1549317E-03[ 0.127E-03, 0.183E-03] d Energy = 0.1538120E-03 0.112E-05
d Force =-0.2788153E+00[-0.278E+00,-0.280E+00] d Ewald =-0.2788153E+00 0.338E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000154 1 .order -0.000155 -0.000183 -0.000127
(g-gl).g = 0.864E-03 g.g = 0.843E-03 gl.gl = 0.554E-03
g(Force) = 0.843E-03 g(Stress)= 0.000E+00 ortho =-0.185E-04
gamma = 1.55847
trial = 0.22419
opt step = 0.73958 (harmonic = 0.73958) maximal distance =0.00926068
next E = -116.077248 (d E = -0.00030)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1744216E-04 (-0.1109819E-01)
number of electron 57.0000082 magnetization
augmentation part 3.0695204 magnetization
free energy = -0.116077120104E+03 energy without entropy= -0.116020754838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1396266E-03 (-0.1837162E-03)
number of electron 57.0000082 magnetization
augmentation part 3.0702738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
1.1768
free energy = -0.116077259731E+03 energy without entropy= -0.116020894498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1253098E-04 (-0.6827762E-05)
number of electron 57.0000082 magnetization
augmentation part 3.0700370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
0.9318 2.3346
free energy = -0.116077247200E+03 energy without entropy= -0.116020882056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 265( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1799092E-05 (-0.4059238E-05)
number of electron 57.0000082 magnetization
augmentation part 3.0700370 magnetization
free energy = -0.116077248999E+03 energy without entropy= -0.116020883844E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5928 2 -79.7861 3 -79.7788 4 -80.2265 5 -79.7198
6 -58.8616 7 -58.9083 8 -58.9676 9 -58.9266 10 -41.0904
11 -41.1249 12 -41.1365 13 -41.1437 14 -41.1213 15 -41.1496
16 -41.3108 17 -41.1961 18 -41.1854 19 -41.2277 20 -41.0983
21 -41.1730 22 -39.1481
E-fermi : -2.9400 XC(G=0): -2.5357 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2197 2.00000
2 -24.4407 2.00000
3 -24.2644 2.00000
4 -24.2063 2.00000
5 -16.6924 2.00000
6 -16.1134 2.00000
7 -16.0063 2.00000
8 -15.8866 2.00000
9 -12.5839 2.00000
10 -11.3938 2.00000
11 -11.2262 2.00000
12 -11.1801 2.00000
13 -10.3540 2.00000
14 -10.2262 2.00000
15 -10.1066 2.00000
16 -10.0662 2.00000
17 -10.0189 2.00000
18 -9.7822 2.00000
19 -9.6932 2.00000
20 -9.6169 2.00000
21 -7.5827 2.00000
22 -7.1469 2.00000
23 -6.8114 2.00000
24 -6.5958 2.00000
25 -6.4834 2.00000
26 -6.2169 2.00000
27 -6.0256 2.00000
28 -5.7408 2.00000
29 -2.9358 0.96443
30 -0.2323 -0.00000
31 0.6984 -0.00000
32 0.8620 -0.00000
33 1.0070 -0.00000
34 1.0617 -0.00000
35 1.1970 -0.00000
36 1.2924 -0.00000
37 1.8508 -0.00000
38 1.8911 -0.00000
39 2.0626 -0.00000
40 2.1210 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4411 2.00000
3 -24.2649 2.00000
4 -24.2068 2.00000
5 -16.6920 2.00000
6 -16.1132 2.00000
7 -16.0066 2.00000
8 -15.8884 2.00000
9 -12.5832 2.00000
10 -11.3934 2.00000
11 -11.2267 2.00000
12 -11.1797 2.00000
13 -10.3562 2.00000
14 -10.2268 2.00000
15 -10.1078 2.00000
16 -10.0657 2.00000
17 -10.0185 2.00000
18 -9.7825 2.00000
19 -9.6967 2.00000
20 -9.6175 2.00000
21 -7.5854 2.00000
22 -7.1438 2.00000
23 -6.8122 2.00000
24 -6.5965 2.00000
25 -6.4855 2.00000
26 -6.2176 2.00000
27 -6.0257 2.00000
28 -5.7435 2.00000
29 -2.9375 0.97878
30 0.0036 -0.00000
31 0.2308 -0.00000
32 0.7857 -0.00000
33 1.0864 -0.00000
34 1.3447 -0.00000
35 1.3850 -0.00000
36 1.4293 -0.00000
37 1.6106 -0.00000
38 1.6389 -0.00000
39 1.8382 -0.00000
40 2.1055 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4411 2.00000
3 -24.2649 2.00000
4 -24.2068 2.00000
5 -16.6926 2.00000
6 -16.1138 2.00000
7 -16.0066 2.00000
8 -15.8868 2.00000
9 -12.5843 2.00000
10 -11.3945 2.00000
11 -11.2266 2.00000
12 -11.1805 2.00000
13 -10.3533 2.00000
14 -10.2256 2.00000
15 -10.1096 2.00000
16 -10.0669 2.00000
17 -10.0192 2.00000
18 -9.7835 2.00000
19 -9.6934 2.00000
20 -9.6176 2.00000
21 -7.5841 2.00000
22 -7.1480 2.00000
23 -6.8131 2.00000
24 -6.5968 2.00000
25 -6.4809 2.00000
26 -6.2149 2.00000
27 -6.0266 2.00000
28 -5.7415 2.00000
29 -2.9435 1.02970
30 -0.0856 -0.00000
31 0.3655 -0.00000
32 0.8594 -0.00000
33 0.9353 -0.00000
34 1.1819 -0.00000
35 1.2022 -0.00000
36 1.4544 -0.00000
37 1.5935 -0.00000
38 1.7017 -0.00000
39 2.0137 -0.00000
40 2.2776 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4411 2.00000
3 -24.2649 2.00000
4 -24.2068 2.00000
5 -16.6925 2.00000
6 -16.1132 2.00000
7 -16.0072 2.00000
8 -15.8869 2.00000
9 -12.5836 2.00000
10 -11.3941 2.00000
11 -11.2284 2.00000
12 -11.1806 2.00000
13 -10.3542 2.00000
14 -10.2280 2.00000
15 -10.1045 2.00000
16 -10.0673 2.00000
17 -10.0194 2.00000
18 -9.7830 2.00000
19 -9.6933 2.00000
20 -9.6177 2.00000
21 -7.5835 2.00000
22 -7.1475 2.00000
23 -6.8126 2.00000
24 -6.5966 2.00000
25 -6.4848 2.00000
26 -6.2171 2.00000
27 -6.0271 2.00000
28 -5.7413 2.00000
29 -2.9358 0.96492
30 -0.0038 -0.00000
31 0.1290 -0.00000
32 0.8723 -0.00000
33 1.1757 -0.00000
34 1.2194 -0.00000
35 1.3510 -0.00000
36 1.4467 -0.00000
37 1.5011 -0.00000
38 1.7265 -0.00000
39 1.7880 -0.00000
40 2.2009 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4411 2.00000
3 -24.2649 2.00000
4 -24.2068 2.00000
5 -16.6919 2.00000
6 -16.1134 2.00000
7 -16.0066 2.00000
8 -15.8884 2.00000
9 -12.5833 2.00000
10 -11.3937 2.00000
11 -11.2265 2.00000
12 -11.1795 2.00000
13 -10.3550 2.00000
14 -10.2257 2.00000
15 -10.1100 2.00000
16 -10.0656 2.00000
17 -10.0183 2.00000
18 -9.7831 2.00000
19 -9.6964 2.00000
20 -9.6176 2.00000
21 -7.5860 2.00000
22 -7.1443 2.00000
23 -6.8127 2.00000
24 -6.5964 2.00000
25 -6.4825 2.00000
26 -6.2146 2.00000
27 -6.0258 2.00000
28 -5.7432 2.00000
29 -2.9443 1.03668
30 0.1743 -0.00000
31 0.2927 -0.00000
32 0.5917 -0.00000
33 0.7925 -0.00000
34 1.0998 -0.00000
35 1.3207 -0.00000
36 1.4550 -0.00000
37 1.5678 -0.00000
38 1.8431 -0.00000
39 1.9902 -0.00000
40 2.1549 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4410 2.00000
3 -24.2649 2.00000
4 -24.2068 2.00000
5 -16.6924 2.00000
6 -16.1134 2.00000
7 -16.0073 2.00000
8 -15.8869 2.00000
9 -12.5837 2.00000
10 -11.3943 2.00000
11 -11.2282 2.00000
12 -11.1805 2.00000
13 -10.3530 2.00000
14 -10.2269 2.00000
15 -10.1070 2.00000
16 -10.0671 2.00000
17 -10.0192 2.00000
18 -9.7839 2.00000
19 -9.6930 2.00000
20 -9.6175 2.00000
21 -7.5842 2.00000
22 -7.1476 2.00000
23 -6.8132 2.00000
24 -6.5966 2.00000
25 -6.4815 2.00000
26 -6.2138 2.00000
27 -6.0269 2.00000
28 -5.7410 2.00000
29 -2.9429 1.02496
30 0.1315 -0.00000
31 0.2457 -0.00000
32 0.6259 -0.00000
33 0.7204 -0.00000
34 1.0758 -0.00000
35 1.4227 -0.00000
36 1.5158 -0.00000
37 1.7378 -0.00000
38 1.7809 -0.00000
39 1.9394 -0.00000
40 2.1385 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2201 2.00000
2 -24.4411 2.00000
3 -24.2648 2.00000
4 -24.2068 2.00000
5 -16.6917 2.00000
6 -16.1128 2.00000
7 -16.0073 2.00000
8 -15.8884 2.00000
9 -12.5826 2.00000
10 -11.3930 2.00000
11 -11.2283 2.00000
12 -11.1798 2.00000
13 -10.3559 2.00000
14 -10.2280 2.00000
15 -10.1052 2.00000
16 -10.0661 2.00000
17 -10.0186 2.00000
18 -9.7828 2.00000
19 -9.6963 2.00000
20 -9.6176 2.00000
21 -7.5854 2.00000
22 -7.1435 2.00000
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25 -6.4860 2.00000
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29 -2.9368 0.97300
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35 1.4119 -0.00000
36 1.6480 -0.00000
37 1.7490 -0.00000
38 1.8192 -0.00000
39 1.9889 -0.00000
40 2.1643 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2197 2.00000
2 -24.4408 2.00000
3 -24.2645 2.00000
4 -24.2064 2.00000
5 -16.6915 2.00000
6 -16.1128 2.00000
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8 -15.8883 2.00000
9 -12.5824 2.00000
10 -11.3930 2.00000
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19 -9.6956 2.00000
20 -9.6173 2.00000
21 -7.5857 2.00000
22 -7.1433 2.00000
23 -6.8123 2.00000
24 -6.5958 2.00000
25 -6.4820 2.00000
26 -6.2130 2.00000
27 -6.0253 2.00000
28 -5.7416 2.00000
29 -2.9432 1.02753
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37 1.3588 -0.00000
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39 2.2591 -0.00000
40 2.2997 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.000 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.900 -6.857 0.004 0.088 -0.069 -0.007 -0.037 0.025
-6.857 3.829 0.038 -0.040 0.041 -0.005 0.018 -0.014
0.004 0.038 5.797 0.029 0.235 -1.900 -0.020 -0.105
0.088 -0.040 0.029 5.918 0.343 -0.020 -1.945 -0.146
-0.069 0.041 0.235 0.343 5.941 -0.105 -0.146 -1.933
-0.007 -0.005 -1.900 -0.020 -0.105 0.647 0.009 0.042
-0.037 0.018 -0.020 -1.945 -0.146 0.009 0.664 0.058
0.025 -0.014 -0.105 -0.146 -1.933 0.042 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.90048 343.41522 618.73583 -177.71929 59.64792 -55.70315
Hartree 1511.58039 1162.50976 1345.84668 -128.44513 34.28010 -52.58219
E(xc) -233.49105 -233.63018 -233.57511 -0.00404 0.12644 0.02871
Local -2958.37417 -2136.54049 -2584.48443 301.74104 -88.83710 109.91236
n-local -115.59508 -119.84175 -117.51050 -1.28879 0.56307 -0.00217
augment 21.72565 22.84670 22.08911 0.33855 -0.36876 -0.08604
Kinetic 928.28410 944.98168 932.85139 5.32047 -5.34824 -1.57243
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7221444 -4.0115294 -3.7995014 -0.0571948 0.0634193 -0.0049113
in kB -5.9635354 -6.4271815 -6.0874750 -0.0916361 0.1016090 -0.0078688
external PRESSURE = -6.1593973 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.184E+02 0.150E+01 -.134E+02 -.163E+02 -.494E+00 0.185E+00 -.216E+01 -.102E+01 -.231E-02 -.163E-02 -.126E-02
-.129E+03 -.196E+03 -.433E+02 0.149E+03 0.206E+03 0.686E+02 -.198E+02 -.107E+02 -.253E+02 -.217E-02 -.292E-02 -.131E-03
0.211E+00 0.166E+03 -.188E+03 -.727E+01 -.198E+03 0.195E+03 0.706E+01 0.317E+02 -.679E+01 -.363E-02 -.108E-01 -.110E-01
0.385E+02 0.171E+03 0.175E+03 -.618E+02 -.183E+03 -.196E+03 0.232E+02 0.117E+02 0.208E+02 -.713E-02 0.920E-02 -.408E-02
0.190E+03 0.895E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.649E+01 0.173E+02 0.301E+02 -.139E-02 -.499E-02 -.578E-02
0.953E+00 -.158E+03 0.158E+03 -.214E+01 0.162E+03 -.164E+03 0.118E+01 -.402E+01 0.560E+01 -.794E-03 0.101E-02 -.381E-03
-.824E+02 -.810E+02 -.186E+03 0.853E+02 0.852E+02 0.191E+03 -.292E+01 -.422E+01 -.489E+01 -.924E-03 -.365E-02 -.415E-03
-.189E+03 0.104E+03 0.500E+02 0.196E+03 -.106E+03 -.501E+02 -.699E+01 0.233E+01 0.548E-01 -.484E-02 0.394E-02 -.299E-02
0.190E+03 -.497E+02 -.844E+02 -.195E+03 0.518E+02 0.884E+02 0.523E+01 -.209E+01 -.398E+01 0.534E-02 -.545E-03 -.553E-02
-.167E+02 -.759E+02 0.737E+01 0.181E+02 0.814E+02 -.641E+01 -.142E+01 -.545E+01 -.947E+00 -.267E-03 -.416E-03 -.384E-03
0.605E+02 -.273E+02 0.420E+02 -.659E+02 0.271E+02 -.435E+02 0.543E+01 0.181E+00 0.145E+01 0.254E-03 0.810E-04 0.111E-03
-.363E+02 -.391E+01 0.692E+02 0.394E+02 0.199E+01 -.735E+02 -.302E+01 0.191E+01 0.428E+01 -.344E-03 0.608E-04 0.903E-04
0.290E+02 -.582E+02 -.443E+02 -.324E+02 0.623E+02 0.456E+02 0.349E+01 -.417E+01 -.132E+01 -.142E-02 0.123E-02 0.572E-03
-.690E+02 -.358E+02 -.120E+02 0.738E+02 0.381E+02 0.102E+02 -.481E+01 -.229E+01 0.183E+01 0.167E-02 0.338E-03 -.645E-03
-.212E+02 0.265E+02 -.696E+02 0.223E+02 -.296E+02 0.743E+02 -.104E+01 0.305E+01 -.469E+01 0.925E-04 -.125E-02 0.156E-02
-.632E+02 -.296E+02 0.320E+02 0.663E+02 0.339E+02 -.338E+02 -.314E+01 -.430E+01 0.178E+01 0.672E-04 0.137E-02 -.818E-03
-.294E+02 0.606E+02 0.467E+02 0.301E+02 -.650E+02 -.502E+02 -.663E+00 0.444E+01 0.355E+01 -.412E-03 -.853E-03 -.154E-02
-.475E+02 0.389E+02 -.484E+02 0.492E+02 -.404E+02 0.535E+02 -.166E+01 0.157E+01 -.517E+01 -.168E-04 0.167E-03 0.140E-02
0.200E+02 -.660E+02 -.361E+02 -.188E+02 0.710E+02 0.383E+02 -.125E+01 -.498E+01 -.215E+01 0.488E-03 -.652E-04 -.199E-03
0.397E+02 0.368E+02 -.580E+02 -.407E+02 -.403E+02 0.622E+02 0.108E+01 0.357E+01 -.421E+01 0.355E-03 -.382E-03 -.307E-03
0.691E+02 -.123E+02 0.263E+02 -.738E+02 0.129E+02 -.294E+02 0.470E+01 -.590E+00 0.311E+01 0.693E-03 0.335E-03 -.762E-03
0.216E+02 0.488E+02 0.116E+02 -.217E+02 -.488E+02 -.116E+02 0.587E-01 -.102E-01 0.276E-01 -.376E-03 0.329E-03 -.893E-03
-----------------------------------------------------------------------------------------------
-.114E+02 -.328E+02 -.120E+02 -.320E-13 0.149E-12 -.121E-12 0.115E+02 0.328E+02 0.121E+02 -.171E-01 -.947E-02 -.334E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10155 6.41110 4.84660 0.007224 -0.030179 -0.017638
5.73412 7.89057 4.51250 0.000973 0.042180 -0.020036
5.49826 6.08271 6.39647 0.006887 0.010277 0.027378
5.72547 5.24146 3.84108 -0.033434 -0.005107 -0.014236
3.50264 6.31666 4.53113 -0.021135 0.007716 0.022342
5.47551 8.63708 3.31742 -0.002828 -0.004587 -0.004194
6.06747 6.96320 7.36794 -0.002456 0.012941 -0.008632
7.11838 4.89175 3.85755 0.037804 -0.022288 0.008788
2.47588 6.83394 5.37847 -0.007751 -0.000585 0.016592
5.75296 9.68389 3.50344 0.001044 -0.001121 0.011423
4.40989 8.59370 3.04005 0.001902 0.002907 -0.001522
6.07587 8.25098 2.47673 0.002078 -0.004985 0.019493
5.37323 7.78066 7.62276 0.012344 -0.015248 -0.004222
7.00996 7.40399 7.00562 -0.024594 -0.005539 -0.001580
6.26887 6.37205 8.27247 -0.005094 0.000724 -0.006218
7.72666 5.74255 3.51080 -0.011981 -0.021130 0.004700
7.24660 4.04307 3.17166 0.007778 0.024472 0.016812
7.44020 4.59379 4.86829 -0.004661 0.006462 -0.029730
2.74043 7.81892 5.80091 -0.004106 -0.011475 -0.010006
2.26738 6.13464 6.20491 0.023395 0.017343 -0.014081
1.56494 6.94912 4.77322 0.016102 -0.007197 -0.002816
4.80744 3.66183 3.81584 0.000510 0.004418 0.007385
-----------------------------------------------------------------------------------
total drift: -0.012313 0.019229 0.018852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0772489988 eV
energy without entropy= -116.0208838438 energy(sigma->0) = -116.05846061
d Force = 0.1252651E-03[-0.420E-04, 0.293E-03] d Energy = 0.1485560E-03-0.233E-04
d Force =-0.6353431E+00[-0.631E+00,-0.639E+00] d Ewald =-0.6353430E+00-0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1398701E-03 (-0.2475550E-02)
number of electron 57.0000081 magnetization
augmentation part 3.0700240 magnetization
free energy = -0.116077387070E+03 energy without entropy= -0.116021022032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3660748E-04 (-0.4837710E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0702157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
free energy = -0.116077423677E+03 energy without entropy= -0.116021058711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 266( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2984529E-05 (-0.1681138E-05)
number of electron 57.0000081 magnetization
augmentation part 3.0702157 magnetization
free energy = -0.116077420693E+03 energy without entropy= -0.116021055758E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5943 2 -79.7828 3 -79.7806 4 -80.2310 5 -79.7230
6 -58.8585 7 -58.9047 8 -58.9675 9 -58.9241 10 -41.0901
11 -41.1241 12 -41.1368 13 -41.1420 14 -41.1219 15 -41.1464
16 -41.3148 17 -41.1995 18 -41.1910 19 -41.2327 20 -41.0978
21 -41.1723 22 -39.1498
E-fermi : -2.9418 XC(G=0): -2.5361 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2203 2.00000
2 -24.4412 2.00000
3 -24.2671 2.00000
4 -24.2060 2.00000
5 -16.6937 2.00000
6 -16.1133 2.00000
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8 -15.8892 2.00000
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10 -11.3941 2.00000
11 -11.2263 2.00000
12 -11.1817 2.00000
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18 -9.7835 2.00000
19 -9.6941 2.00000
20 -9.6157 2.00000
21 -7.5858 2.00000
22 -7.1461 2.00000
23 -6.8132 2.00000
24 -6.5949 2.00000
25 -6.4853 2.00000
26 -6.2144 2.00000
27 -6.0250 2.00000
28 -5.7411 2.00000
29 -2.9375 0.96438
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32 0.8616 -0.00000
33 1.0075 -0.00000
34 1.0620 -0.00000
35 1.1966 -0.00000
36 1.2920 -0.00000
37 1.8507 -0.00000
38 1.8909 -0.00000
39 2.0623 -0.00000
40 2.1213 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2207 2.00000
2 -24.4416 2.00000
3 -24.2676 2.00000
4 -24.2064 2.00000
5 -16.6933 2.00000
6 -16.1131 2.00000
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8 -15.8909 2.00000
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12 -11.1812 2.00000
13 -10.3575 2.00000
14 -10.2280 2.00000
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24 -6.5956 2.00000
25 -6.4874 2.00000
26 -6.2152 2.00000
27 -6.0250 2.00000
28 -5.7438 2.00000
29 -2.9392 0.97870
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40 2.1043 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2207 2.00000
2 -24.4416 2.00000
3 -24.2676 2.00000
4 -24.2065 2.00000
5 -16.6938 2.00000
6 -16.1137 2.00000
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8 -15.8894 2.00000
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12 -11.1820 2.00000
13 -10.3546 2.00000
14 -10.2268 2.00000
15 -10.1094 2.00000
16 -10.0674 2.00000
17 -10.0203 2.00000
18 -9.7848 2.00000
19 -9.6943 2.00000
20 -9.6164 2.00000
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23 -6.8150 2.00000
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25 -6.4827 2.00000
26 -6.2124 2.00000
27 -6.0259 2.00000
28 -5.7418 2.00000
29 -2.9453 1.02978
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35 1.2026 -0.00000
36 1.4541 -0.00000
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38 1.7020 -0.00000
39 2.0129 -0.00000
40 2.2788 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2207 2.00000
2 -24.4416 2.00000
3 -24.2676 2.00000
4 -24.2065 2.00000
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13 -10.3556 2.00000
14 -10.2291 2.00000
15 -10.1044 2.00000
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19 -9.6942 2.00000
20 -9.6164 2.00000
21 -7.5866 2.00000
22 -7.1467 2.00000
23 -6.8144 2.00000
24 -6.5957 2.00000
25 -6.4867 2.00000
26 -6.2146 2.00000
27 -6.0265 2.00000
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36 1.4471 -0.00000
37 1.5008 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2206 2.00000
2 -24.4416 2.00000
3 -24.2676 2.00000
4 -24.2064 2.00000
5 -16.6931 2.00000
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24 -6.5955 2.00000
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26 -6.2121 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2207 2.00000
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4 -24.2065 2.00000
5 -16.6936 2.00000
6 -16.1133 2.00000
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27 -6.0262 2.00000
28 -5.7413 2.00000
29 -2.9447 1.02505
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2675 2.00000
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12 -11.1813 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2672 2.00000
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8 -15.8908 2.00000
9 -12.5830 2.00000
10 -11.3933 2.00000
11 -11.2279 2.00000
12 -11.1809 2.00000
13 -10.3558 2.00000
14 -10.2278 2.00000
15 -10.1070 2.00000
16 -10.0661 2.00000
17 -10.0190 2.00000
18 -9.7845 2.00000
19 -9.6965 2.00000
20 -9.6161 2.00000
21 -7.5888 2.00000
22 -7.1425 2.00000
23 -6.8142 2.00000
24 -6.5949 2.00000
25 -6.4839 2.00000
26 -6.2105 2.00000
27 -6.0247 2.00000
28 -5.7418 2.00000
29 -2.9450 1.02758
30 0.3985 -0.00000
31 0.4077 -0.00000
32 0.4984 -0.00000
33 0.6983 -0.00000
34 0.9072 -0.00000
35 0.9707 -0.00000
36 1.2117 -0.00000
37 1.3576 -0.00000
38 2.0926 -0.00000
39 2.2589 -0.00000
40 2.3005 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.000 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.895 -6.854 -0.011 0.082 -0.068 -0.002 -0.035 0.024
-6.854 3.827 0.047 -0.037 0.040 -0.008 0.017 -0.013
-0.011 0.047 5.792 0.037 0.228 -1.898 -0.023 -0.102
0.082 -0.037 0.037 5.920 0.340 -0.023 -1.946 -0.145
-0.068 0.040 0.228 0.340 5.938 -0.102 -0.145 -1.932
-0.002 -0.008 -1.898 -0.023 -0.102 0.646 0.010 0.041
-0.035 0.017 -0.023 -1.946 -0.145 0.010 0.664 0.057
0.024 -0.013 -0.102 -0.145 -1.932 0.041 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.64827 343.59368 618.93290 -177.84911 59.87230 -56.02439
Hartree 1511.54749 1162.66813 1345.88536 -128.42747 34.24967 -52.75146
E(xc) -233.49626 -233.63359 -233.57895 -0.00337 0.12549 0.02845
Local -2958.11490 -2136.84402 -2584.66862 301.84215 -88.99812 110.38602
n-local -115.61580 -119.86944 -117.53063 -1.30725 0.58376 -0.01238
augment 21.73009 22.84890 22.09056 0.33990 -0.37026 -0.08494
Kinetic 928.35775 945.01897 932.88273 5.33376 -5.37711 -1.55287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6958309 -3.9698423 -3.7391228 -0.0713897 0.0857301 -0.0115733
in kB -5.9213764 -6.3603913 -5.9907378 -0.1143790 0.1373548 -0.0185424
external PRESSURE = -6.0908352 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.183E+02 0.144E+01 -.134E+02 -.162E+02 -.446E+00 0.176E+00 -.210E+01 -.995E+00 0.158E-02 -.127E-02 -.249E-03
-.129E+03 -.196E+03 -.435E+02 0.149E+03 0.206E+03 0.689E+02 -.197E+02 -.106E+02 -.254E+02 0.124E-02 -.169E-01 0.183E-02
0.178E+00 0.166E+03 -.188E+03 -.724E+01 -.198E+03 0.195E+03 0.706E+01 0.317E+02 -.680E+01 0.546E-03 0.612E-02 -.346E-02
0.383E+02 0.172E+03 0.175E+03 -.616E+02 -.183E+03 -.196E+03 0.232E+02 0.118E+02 0.208E+02 0.147E-01 -.154E-01 0.455E-02
0.190E+03 0.896E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.650E+01 0.173E+02 0.301E+02 0.110E-01 0.317E-02 -.343E-02
0.915E+00 -.158E+03 0.158E+03 -.210E+01 0.162E+03 -.164E+03 0.118E+01 -.401E+01 0.560E+01 -.780E-03 -.165E-02 -.354E-02
-.824E+02 -.811E+02 -.186E+03 0.853E+02 0.853E+02 0.191E+03 -.292E+01 -.422E+01 -.488E+01 0.195E-02 0.134E-02 0.227E-02
-.189E+03 0.104E+03 0.501E+02 0.196E+03 -.106E+03 -.501E+02 -.701E+01 0.234E+01 0.450E-01 -.200E-04 -.308E-02 0.327E-02
0.190E+03 -.498E+02 -.845E+02 -.195E+03 0.519E+02 0.885E+02 0.523E+01 -.210E+01 -.399E+01 -.247E-02 -.201E-02 0.492E-03
-.167E+02 -.760E+02 0.734E+01 0.181E+02 0.814E+02 -.638E+01 -.142E+01 -.545E+01 -.950E+00 0.267E-03 0.530E-03 -.984E-03
0.605E+02 -.273E+02 0.421E+02 -.659E+02 0.271E+02 -.435E+02 0.544E+01 0.182E+00 0.145E+01 -.544E-03 -.141E-03 -.644E-03
-.364E+02 -.394E+01 0.692E+02 0.394E+02 0.202E+01 -.735E+02 -.303E+01 0.191E+01 0.428E+01 -.344E-03 -.800E-03 -.843E-03
0.290E+02 -.581E+02 -.443E+02 -.325E+02 0.623E+02 0.456E+02 0.349E+01 -.417E+01 -.133E+01 0.929E-03 0.223E-03 0.168E-03
-.690E+02 -.358E+02 -.120E+02 0.738E+02 0.381E+02 0.102E+02 -.481E+01 -.229E+01 0.183E+01 0.283E-03 -.339E-03 0.577E-03
-.213E+02 0.266E+02 -.696E+02 0.223E+02 -.296E+02 0.743E+02 -.104E+01 0.305E+01 -.468E+01 0.180E-04 0.684E-03 0.247E-03
-.632E+02 -.296E+02 0.320E+02 0.663E+02 0.339E+02 -.337E+02 -.314E+01 -.431E+01 0.177E+01 0.196E-03 -.104E-02 0.784E-03
-.294E+02 0.606E+02 0.467E+02 0.301E+02 -.650E+02 -.503E+02 -.661E+00 0.444E+01 0.356E+01 -.547E-04 -.438E-03 0.126E-02
-.475E+02 0.389E+02 -.484E+02 0.492E+02 -.405E+02 0.535E+02 -.166E+01 0.157E+01 -.518E+01 0.132E-03 -.142E-03 -.624E-04
0.200E+02 -.661E+02 -.360E+02 -.188E+02 0.711E+02 0.381E+02 -.125E+01 -.499E+01 -.214E+01 0.149E-04 -.235E-03 0.172E-02
0.397E+02 0.367E+02 -.581E+02 -.407E+02 -.402E+02 0.623E+02 0.107E+01 0.356E+01 -.421E+01 -.116E-02 -.121E-02 -.649E-03
0.692E+02 -.121E+02 0.263E+02 -.739E+02 0.127E+02 -.294E+02 0.471E+01 -.577E+00 0.311E+01 -.346E-03 0.926E-03 -.438E-03
0.216E+02 0.488E+02 0.115E+02 -.217E+02 -.488E+02 -.115E+02 0.586E-01 -.996E-02 0.279E-01 0.384E-03 0.172E-03 -.104E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.328E+02 -.121E+02 0.139E-12 -.284E-13 0.000E+00 0.114E+02 0.329E+02 0.121E+02 0.276E-01 -.315E-01 0.183E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10146 6.41020 4.84623 0.005440 0.009777 -0.003837
5.73399 7.89090 4.51250 -0.004712 0.007895 0.000988
5.49836 6.08227 6.39647 0.002091 0.004634 0.008334
5.72512 5.24195 3.84046 -0.011620 -0.018364 -0.023229
3.50219 6.31628 4.53121 -0.002580 0.000447 0.015520
5.47578 8.63713 3.31778 -0.006776 0.002962 -0.003387
6.06733 6.96293 7.36765 -0.005802 0.005107 0.005960
7.11869 4.89188 3.85695 0.014343 -0.010041 -0.006983
2.47622 6.83418 5.37844 -0.018213 -0.012201 0.010817
5.75240 9.68398 3.50428 0.003129 0.002513 0.010295
4.41046 8.59357 3.04015 -0.005099 0.002893 -0.004746
6.07636 8.25167 2.47729 0.006628 -0.006701 0.013941
5.37261 7.77979 7.62325 0.012147 -0.014700 -0.005431
7.00948 7.40416 7.00549 -0.019829 -0.002422 -0.004774
6.26921 6.37140 8.27212 -0.005366 0.004447 -0.009995
7.72631 5.74307 3.51048 -0.008473 -0.018235 0.003608
7.24643 4.04374 3.17052 0.009010 0.021175 0.015563
7.43981 4.59398 4.86732 0.000657 0.001032 -0.015400
2.73990 7.81979 5.79829 0.000731 0.005237 -0.002385
2.26903 6.13627 6.20622 0.022783 0.015855 -0.009192
1.56473 6.94686 4.77373 0.011807 -0.005009 -0.003078
4.80786 3.66163 3.81903 -0.000295 0.003699 0.007411
-----------------------------------------------------------------------------------
total drift: -0.009991 0.015519 0.011276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0774206928 eV
energy without entropy= -116.0210557576 energy(sigma->0) = -116.05863238
d Force = 0.1663700E-03[ 0.113E-03, 0.220E-03] d Energy = 0.1716940E-03-0.532E-05
d Force =-0.1233284E+00[-0.123E+00,-0.124E+00] d Ewald =-0.1233287E+00 0.321E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000172 1 .order -0.000166 -0.000220 -0.000113
(g-gl).g = 0.633E-03 g.g = 0.733E-03 gl.gl = 0.843E-03
g(Force) = 0.733E-03 g(Stress)= 0.000E+00 ortho =-0.815E-04
gamma = 0.75029
trial = 0.32727
opt step = 0.67222 (harmonic = 0.67222) maximal distance =0.00655490
next E = -116.077475 (d E = -0.00023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1442198E-04 (-0.2698998E-02)
number of electron 57.0000080 magnetization
augmentation part 3.0702021 magnetization
free energy = -0.116077438099E+03 energy without entropy= -0.116021073318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3651188E-04 (-0.4881101E-04)
number of electron 57.0000080 magnetization
augmentation part 3.0703261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.2672
free energy = -0.116077474611E+03 energy without entropy= -0.116021109923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 267( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.3252320E-05 (-0.1700719E-05)
number of electron 57.0000080 magnetization
augmentation part 3.0703261 magnetization
free energy = -0.116077471359E+03 energy without entropy= -0.116021106722E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5957 2 -79.7781 3 -79.7804 4 -80.2349 5 -79.7230
6 -58.8543 7 -58.9040 8 -58.9707 9 -58.9212 10 -41.0878
11 -41.1227 12 -41.1363 13 -41.1405 14 -41.1228 15 -41.1429
16 -41.3196 17 -41.2044 18 -41.2004 19 -41.2366 20 -41.0973
21 -41.1712 22 -39.1519
E-fermi : -2.9440 XC(G=0): -2.5364 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2203 2.00000
2 -24.4415 2.00000
3 -24.2686 2.00000
4 -24.2047 2.00000
5 -16.6952 2.00000
6 -16.1134 2.00000
7 -16.0014 2.00000
8 -15.8922 2.00000
9 -12.5851 2.00000
10 -11.3941 2.00000
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12 -11.1831 2.00000
13 -10.3572 2.00000
14 -10.2285 2.00000
15 -10.1059 2.00000
16 -10.0671 2.00000
17 -10.0211 2.00000
18 -9.7844 2.00000
19 -9.6951 2.00000
20 -9.6140 2.00000
21 -7.5894 2.00000
22 -7.1445 2.00000
23 -6.8149 2.00000
24 -6.5932 2.00000
25 -6.4870 2.00000
26 -6.2108 2.00000
27 -6.0232 2.00000
28 -5.7403 2.00000
29 -2.9398 0.96430
30 -0.2315 -0.00000
31 0.7014 -0.00000
32 0.8610 -0.00000
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34 1.0626 -0.00000
35 1.1958 -0.00000
36 1.2915 -0.00000
37 1.8508 -0.00000
38 1.8899 -0.00000
39 2.0616 -0.00000
40 2.1221 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2208 2.00000
2 -24.4419 2.00000
3 -24.2691 2.00000
4 -24.2051 2.00000
5 -16.6948 2.00000
6 -16.1132 2.00000
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10 -11.3938 2.00000
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21 -7.5921 2.00000
22 -7.1415 2.00000
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24 -6.5939 2.00000
25 -6.4891 2.00000
26 -6.2115 2.00000
27 -6.0233 2.00000
28 -5.7430 2.00000
29 -2.9415 0.97860
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33 1.0852 -0.00000
34 1.3447 -0.00000
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40 2.1028 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2208 2.00000
2 -24.4419 2.00000
3 -24.2690 2.00000
4 -24.2052 2.00000
5 -16.6953 2.00000
6 -16.1138 2.00000
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9 -12.5854 2.00000
10 -11.3948 2.00000
11 -11.2264 2.00000
12 -11.1834 2.00000
13 -10.3566 2.00000
14 -10.2281 2.00000
15 -10.1088 2.00000
16 -10.0678 2.00000
17 -10.0214 2.00000
18 -9.7858 2.00000
19 -9.6952 2.00000
20 -9.6147 2.00000
21 -7.5908 2.00000
22 -7.1456 2.00000
23 -6.8167 2.00000
24 -6.5942 2.00000
25 -6.4843 2.00000
26 -6.2088 2.00000
27 -6.0242 2.00000
28 -5.7410 2.00000
29 -2.9475 1.02987
30 -0.0834 -0.00000
31 0.3629 -0.00000
32 0.8610 -0.00000
33 0.9366 -0.00000
34 1.1830 -0.00000
35 1.2035 -0.00000
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37 1.5928 -0.00000
38 1.7023 -0.00000
39 2.0121 -0.00000
40 2.2805 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2207 2.00000
2 -24.4419 2.00000
3 -24.2691 2.00000
4 -24.2052 2.00000
5 -16.6952 2.00000
6 -16.1132 2.00000
7 -16.0023 2.00000
8 -15.8924 2.00000
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10 -11.3944 2.00000
11 -11.2282 2.00000
12 -11.1836 2.00000
13 -10.3575 2.00000
14 -10.2303 2.00000
15 -10.1038 2.00000
16 -10.0681 2.00000
17 -10.0216 2.00000
18 -9.7853 2.00000
19 -9.6951 2.00000
20 -9.6148 2.00000
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22 -7.1451 2.00000
23 -6.8161 2.00000
24 -6.5940 2.00000
25 -6.4884 2.00000
26 -6.2110 2.00000
27 -6.0247 2.00000
28 -5.7408 2.00000
29 -2.9398 0.96479
30 -0.0024 -0.00000
31 0.1300 -0.00000
32 0.8717 -0.00000
33 1.1771 -0.00000
34 1.2199 -0.00000
35 1.3492 -0.00000
36 1.4478 -0.00000
37 1.5007 -0.00000
38 1.7250 -0.00000
39 1.7878 -0.00000
40 2.2009 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2207 2.00000
2 -24.4419 2.00000
3 -24.2691 2.00000
4 -24.2051 2.00000
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8 -15.8939 2.00000
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29 -2.9484 1.03680
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39 1.9906 -0.00000
40 2.1537 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2207 2.00000
2 -24.4418 2.00000
3 -24.2691 2.00000
4 -24.2051 2.00000
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10 -11.3946 2.00000
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14 -10.2293 2.00000
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24 -6.5940 2.00000
25 -6.4849 2.00000
26 -6.2077 2.00000
27 -6.0245 2.00000
28 -5.7405 2.00000
29 -2.9470 1.02515
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35 1.4226 -0.00000
36 1.5191 -0.00000
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39 1.9395 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2208 2.00000
2 -24.4419 2.00000
3 -24.2690 2.00000
4 -24.2052 2.00000
5 -16.6945 2.00000
6 -16.1128 2.00000
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10 -11.3933 2.00000
11 -11.2281 2.00000
12 -11.1827 2.00000
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14 -10.2303 2.00000
15 -10.1046 2.00000
16 -10.0670 2.00000
17 -10.0208 2.00000
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24 -6.5941 2.00000
25 -6.4897 2.00000
26 -6.2109 2.00000
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28 -5.7425 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2204 2.00000
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3 -24.2687 2.00000
4 -24.2048 2.00000
5 -16.6943 2.00000
6 -16.1128 2.00000
7 -16.0022 2.00000
8 -15.8938 2.00000
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10 -11.3933 2.00000
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14 -10.2291 2.00000
15 -10.1064 2.00000
16 -10.0665 2.00000
17 -10.0202 2.00000
18 -9.7854 2.00000
19 -9.6974 2.00000
20 -9.6145 2.00000
21 -7.5924 2.00000
22 -7.1409 2.00000
23 -6.8159 2.00000
24 -6.5932 2.00000
25 -6.4855 2.00000
26 -6.2069 2.00000
27 -6.0229 2.00000
28 -5.7411 2.00000
29 -2.9473 1.02766
30 0.3986 -0.00000
31 0.4094 -0.00000
32 0.4993 -0.00000
33 0.6987 -0.00000
34 0.9059 -0.00000
35 0.9716 -0.00000
36 1.2112 -0.00000
37 1.3559 -0.00000
38 2.0920 -0.00000
39 2.2586 -0.00000
40 2.3013 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.000 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.884 -6.847 -0.025 0.076 -0.067 0.004 -0.032 0.024
-6.847 3.823 0.055 -0.033 0.040 -0.012 0.015 -0.013
-0.025 0.055 5.785 0.047 0.220 -1.895 -0.027 -0.099
0.076 -0.033 0.047 5.920 0.337 -0.027 -1.946 -0.144
-0.067 0.040 0.220 0.337 5.934 -0.099 -0.144 -1.930
0.004 -0.012 -1.895 -0.027 -0.099 0.645 0.012 0.040
-0.032 0.015 -0.027 -1.946 -0.144 0.012 0.664 0.057
0.024 -0.013 -0.099 -0.144 -1.930 0.040 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.38078 343.78096 619.14140 -177.98575 60.10789 -56.36297
Hartree 1511.49294 1162.81692 1345.90794 -128.40759 34.21973 -52.92241
E(xc) -233.50324 -233.63855 -233.58435 -0.00266 0.12447 0.02821
Local -2957.83185 -2137.15954 -2584.85444 301.94483 -89.16621 110.87645
n-local -115.62987 -119.89504 -117.54763 -1.32795 0.60567 -0.02196
augment 21.73140 22.84790 22.08895 0.34111 -0.37172 -0.08389
Kinetic 928.42114 945.04697 932.90391 5.34622 -5.40639 -1.53523
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6911639 -3.9528448 -3.6966811 -0.0917973 0.1134399 -0.0217928
in kB -5.9138991 -6.3331583 -5.9227387 -0.1470756 0.1817509 -0.0349160
external PRESSURE = -6.0565987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.183E+02 0.137E+01 -.134E+02 -.162E+02 -.394E+00 0.171E+00 -.204E+01 -.968E+00 0.189E-02 -.252E-02 -.691E-03
-.129E+03 -.195E+03 -.437E+02 0.149E+03 0.206E+03 0.691E+02 -.197E+02 -.106E+02 -.254E+02 0.239E-02 -.153E-01 0.186E-03
0.145E+00 0.166E+03 -.188E+03 -.721E+01 -.198E+03 0.195E+03 0.706E+01 0.317E+02 -.680E+01 0.139E-02 0.351E-02 -.317E-02
0.382E+02 0.171E+03 0.175E+03 -.613E+02 -.183E+03 -.196E+03 0.231E+02 0.118E+02 0.208E+02 0.139E-01 -.160E-01 0.360E-02
0.190E+03 0.897E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.650E+01 0.173E+02 0.301E+02 0.956E-02 0.121E-02 -.337E-02
0.874E+00 -.158E+03 0.158E+03 -.206E+01 0.162E+03 -.164E+03 0.117E+01 -.401E+01 0.560E+01 -.168E-03 -.227E-02 -.274E-02
-.824E+02 -.811E+02 -.186E+03 0.853E+02 0.854E+02 0.191E+03 -.293E+01 -.423E+01 -.487E+01 0.217E-02 0.287E-03 0.173E-02
-.189E+03 0.104E+03 0.501E+02 0.196E+03 -.106E+03 -.502E+02 -.702E+01 0.235E+01 0.388E-01 0.126E-02 -.389E-02 0.292E-02
0.190E+03 -.499E+02 -.845E+02 -.195E+03 0.520E+02 0.885E+02 0.522E+01 -.211E+01 -.399E+01 -.251E-02 -.300E-02 0.143E-03
-.166E+02 -.760E+02 0.731E+01 0.180E+02 0.815E+02 -.635E+01 -.141E+01 -.546E+01 -.953E+00 0.361E-03 0.520E-03 -.881E-03
0.605E+02 -.273E+02 0.421E+02 -.659E+02 0.271E+02 -.436E+02 0.544E+01 0.183E+00 0.146E+01 -.430E-03 -.229E-03 -.542E-03
-.364E+02 -.397E+01 0.692E+02 0.394E+02 0.205E+01 -.735E+02 -.303E+01 0.191E+01 0.429E+01 -.239E-03 -.956E-03 -.659E-03
0.290E+02 -.581E+02 -.443E+02 -.325E+02 0.622E+02 0.457E+02 0.349E+01 -.417E+01 -.133E+01 0.894E-03 0.157E-03 0.138E-03
-.690E+02 -.358E+02 -.120E+02 0.738E+02 0.381E+02 0.102E+02 -.481E+01 -.230E+01 0.183E+01 0.457E-03 -.501E-03 0.430E-03
-.213E+02 0.266E+02 -.696E+02 0.223E+02 -.296E+02 0.743E+02 -.104E+01 0.305E+01 -.468E+01 0.105E-03 0.364E-03 0.268E-03
-.632E+02 -.296E+02 0.320E+02 0.663E+02 0.339E+02 -.337E+02 -.314E+01 -.431E+01 0.177E+01 0.305E-03 -.136E-02 0.764E-03
-.294E+02 0.606E+02 0.468E+02 0.301E+02 -.650E+02 -.503E+02 -.658E+00 0.444E+01 0.356E+01 0.113E-03 -.386E-03 0.132E-02
-.475E+02 0.389E+02 -.484E+02 0.492E+02 -.405E+02 0.536E+02 -.166E+01 0.158E+01 -.519E+01 0.276E-03 -.265E-03 -.220E-03
0.201E+02 -.663E+02 -.359E+02 -.188E+02 0.713E+02 0.380E+02 -.125E+01 -.501E+01 -.213E+01 -.973E-04 -.465E-03 0.162E-02
0.396E+02 0.366E+02 -.582E+02 -.407E+02 -.401E+02 0.624E+02 0.106E+01 0.356E+01 -.422E+01 -.117E-02 -.131E-02 -.825E-03
0.692E+02 -.120E+02 0.263E+02 -.739E+02 0.126E+02 -.294E+02 0.471E+01 -.563E+00 0.311E+01 -.345E-03 0.690E-03 -.431E-03
0.216E+02 0.488E+02 0.114E+02 -.217E+02 -.488E+02 -.114E+02 0.587E-01 -.967E-02 0.281E-01 0.510E-03 0.249E-03 -.101E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.329E+02 -.121E+02 -.533E-13 0.000E+00 0.178E-13 0.113E+02 0.330E+02 0.121E+02 0.306E-01 -.415E-01 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10136 6.40924 4.84585 0.003413 0.051634 0.010763
5.73385 7.89125 4.51250 -0.010968 -0.026818 0.020050
5.49846 6.08182 6.39647 -0.002079 0.002808 -0.006876
5.72475 5.24246 3.83980 0.011262 -0.038669 -0.033343
3.50171 6.31588 4.53130 0.018471 -0.004655 0.008577
5.47606 8.63719 3.31815 -0.010741 0.010330 -0.003904
6.06719 6.96265 7.36734 -0.009190 -0.000830 0.020714
7.11902 4.89202 3.85631 -0.011122 0.001908 -0.020715
2.47657 6.83444 5.37841 -0.030829 -0.026236 0.006207
5.75181 9.68406 3.50517 0.005633 0.007045 0.008605
4.41107 8.59344 3.04025 -0.013270 0.002576 -0.008894
6.07687 8.25239 2.47787 0.011922 -0.009000 0.007014
5.37195 7.77889 7.62378 0.013589 -0.014890 -0.007327
7.00896 7.40434 7.00536 -0.015909 0.000603 -0.007624
6.26957 6.37071 8.27175 -0.005661 0.009584 -0.015149
7.72594 5.74362 3.51013 -0.004863 -0.016404 0.002883
7.24624 4.04445 3.16931 0.010508 0.018159 0.015159
7.43941 4.59418 4.86630 0.006256 -0.004732 -0.001464
2.73935 7.82071 5.79553 0.005636 0.023198 0.005881
2.27077 6.13798 6.20760 0.021933 0.014236 -0.004186
1.56451 6.94449 4.77427 0.006924 -0.002704 -0.003573
4.80830 3.66143 3.82239 -0.000914 0.002859 0.007201
-----------------------------------------------------------------------------------
total drift: -0.009858 0.015320 0.011055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0774713589 eV
energy without entropy= -116.0211067221 energy(sigma->0) = -116.05868315
d Force = 0.5235123E-04[-0.142E-04, 0.119E-03] d Energy = 0.5066606E-04 0.169E-05
d Force =-0.1282916E+00[-0.127E+00,-0.129E+00] d Ewald =-0.1282919E+00 0.320E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1490106E-03 (-0.3665263E-02)
number of electron 57.0000079 magnetization
augmentation part 3.0702824 magnetization
free energy = -0.116077623622E+03 energy without entropy= -0.116021258364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4624891E-04 (-0.6076726E-04)
number of electron 57.0000079 magnetization
augmentation part 3.0703305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
1.2428
free energy = -0.116077669871E+03 energy without entropy= -0.116021304570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 268( 3) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1550563E-05 (-0.3008031E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0703305 magnetization
free energy = -0.116077668320E+03 energy without entropy= -0.116021303044E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5962 2 -79.7790 3 -79.7791 4 -80.2356 5 -79.7212
6 -58.8544 7 -58.9019 8 -58.9697 9 -58.9193 10 -41.0875
11 -41.1235 12 -41.1364 13 -41.1444 14 -41.1228 15 -41.1453
16 -41.3261 17 -41.2131 18 -41.2034 19 -41.2327 20 -41.1050
21 -41.1754 22 -39.1512
E-fermi : -2.9427 XC(G=0): -2.5365 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -24.4404 2.00000
3 -24.2673 2.00000
4 -24.2042 2.00000
5 -16.6962 2.00000
6 -16.1150 2.00000
7 -16.0024 2.00000
8 -15.8944 2.00000
9 -12.5846 2.00000
10 -11.3933 2.00000
11 -11.2255 2.00000
12 -11.1827 2.00000
13 -10.3591 2.00000
14 -10.2294 2.00000
15 -10.1062 2.00000
16 -10.0690 2.00000
17 -10.0220 2.00000
18 -9.7856 2.00000
19 -9.6958 2.00000
20 -9.6148 2.00000
21 -7.5919 2.00000
22 -7.1444 2.00000
23 -6.8158 2.00000
24 -6.5926 2.00000
25 -6.4884 2.00000
26 -6.2115 2.00000
27 -6.0228 2.00000
28 -5.7404 2.00000
29 -2.9385 0.96448
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31 0.7018 -0.00000
32 0.8609 -0.00000
33 1.0091 -0.00000
34 1.0625 -0.00000
35 1.1952 -0.00000
36 1.2913 -0.00000
37 1.8505 -0.00000
38 1.8905 -0.00000
39 2.0612 -0.00000
40 2.1221 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4408 2.00000
3 -24.2678 2.00000
4 -24.2046 2.00000
5 -16.6958 2.00000
6 -16.1148 2.00000
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8 -15.8962 2.00000
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10 -11.3930 2.00000
11 -11.2259 2.00000
12 -11.1822 2.00000
13 -10.3613 2.00000
14 -10.2301 2.00000
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20 -9.6154 2.00000
21 -7.5946 2.00000
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23 -6.8165 2.00000
24 -6.5932 2.00000
25 -6.4906 2.00000
26 -6.2122 2.00000
27 -6.0228 2.00000
28 -5.7431 2.00000
29 -2.9402 0.97879
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33 1.0854 -0.00000
34 1.3442 -0.00000
35 1.3845 -0.00000
36 1.4311 -0.00000
37 1.6112 -0.00000
38 1.6375 -0.00000
39 1.8390 -0.00000
40 2.1020 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4408 2.00000
3 -24.2678 2.00000
4 -24.2047 2.00000
5 -16.6964 2.00000
6 -16.1153 2.00000
7 -16.0027 2.00000
8 -15.8946 2.00000
9 -12.5850 2.00000
10 -11.3940 2.00000
11 -11.2259 2.00000
12 -11.1830 2.00000
13 -10.3585 2.00000
14 -10.2289 2.00000
15 -10.1091 2.00000
16 -10.0697 2.00000
17 -10.0223 2.00000
18 -9.7870 2.00000
19 -9.6959 2.00000
20 -9.6155 2.00000
21 -7.5933 2.00000
22 -7.1454 2.00000
23 -6.8177 2.00000
24 -6.5935 2.00000
25 -6.4857 2.00000
26 -6.2095 2.00000
27 -6.0237 2.00000
28 -5.7411 2.00000
29 -2.9462 1.02970
30 -0.0830 -0.00000
31 0.3622 -0.00000
32 0.8610 -0.00000
33 0.9371 -0.00000
34 1.1829 -0.00000
35 1.2036 -0.00000
36 1.4535 -0.00000
37 1.5926 -0.00000
38 1.7024 -0.00000
39 2.0118 -0.00000
40 2.2808 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4408 2.00000
3 -24.2678 2.00000
4 -24.2047 2.00000
5 -16.6963 2.00000
6 -16.1148 2.00000
7 -16.0033 2.00000
8 -15.8947 2.00000
9 -12.5843 2.00000
10 -11.3936 2.00000
11 -11.2276 2.00000
12 -11.1831 2.00000
13 -10.3594 2.00000
14 -10.2312 2.00000
15 -10.1042 2.00000
16 -10.0700 2.00000
17 -10.0225 2.00000
18 -9.7865 2.00000
19 -9.6958 2.00000
20 -9.6155 2.00000
21 -7.5927 2.00000
22 -7.1450 2.00000
23 -6.8170 2.00000
24 -6.5933 2.00000
25 -6.4898 2.00000
26 -6.2116 2.00000
27 -6.0243 2.00000
28 -5.7409 2.00000
29 -2.9385 0.96497
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32 0.8715 -0.00000
33 1.1769 -0.00000
34 1.2201 -0.00000
35 1.3484 -0.00000
36 1.4487 -0.00000
37 1.5007 -0.00000
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39 1.7877 -0.00000
40 2.2012 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4407 2.00000
3 -24.2678 2.00000
4 -24.2046 2.00000
5 -16.6957 2.00000
6 -16.1150 2.00000
7 -16.0027 2.00000
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9 -12.5840 2.00000
10 -11.3932 2.00000
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12 -11.1821 2.00000
13 -10.3602 2.00000
14 -10.2290 2.00000
15 -10.1096 2.00000
16 -10.0683 2.00000
17 -10.0215 2.00000
18 -9.7866 2.00000
19 -9.6990 2.00000
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23 -6.8172 2.00000
24 -6.5931 2.00000
25 -6.4874 2.00000
26 -6.2092 2.00000
27 -6.0230 2.00000
28 -5.7427 2.00000
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35 1.3230 -0.00000
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40 2.1537 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4406 2.00000
3 -24.2678 2.00000
4 -24.2047 2.00000
5 -16.6961 2.00000
6 -16.1149 2.00000
7 -16.0033 2.00000
8 -15.8947 2.00000
9 -12.5844 2.00000
10 -11.3939 2.00000
11 -11.2275 2.00000
12 -11.1830 2.00000
13 -10.3582 2.00000
14 -10.2302 2.00000
15 -10.1066 2.00000
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17 -10.0223 2.00000
18 -9.7874 2.00000
19 -9.6955 2.00000
20 -9.6154 2.00000
21 -7.5935 2.00000
22 -7.1451 2.00000
23 -6.8178 2.00000
24 -6.5933 2.00000
25 -6.4863 2.00000
26 -6.2084 2.00000
27 -6.0240 2.00000
28 -5.7407 2.00000
29 -2.9456 1.02497
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31 0.2483 -0.00000
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35 1.4219 -0.00000
36 1.5201 -0.00000
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39 1.9396 -0.00000
40 2.1389 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4407 2.00000
3 -24.2677 2.00000
4 -24.2047 2.00000
5 -16.6955 2.00000
6 -16.1144 2.00000
7 -16.0033 2.00000
8 -15.8962 2.00000
9 -12.5833 2.00000
10 -11.3925 2.00000
11 -11.2276 2.00000
12 -11.1823 2.00000
13 -10.3611 2.00000
14 -10.2312 2.00000
15 -10.1049 2.00000
16 -10.0688 2.00000
17 -10.0217 2.00000
18 -9.7863 2.00000
19 -9.6989 2.00000
20 -9.6155 2.00000
21 -7.5945 2.00000
22 -7.1411 2.00000
23 -6.8164 2.00000
24 -6.5934 2.00000
25 -6.4911 2.00000
26 -6.2115 2.00000
27 -6.0231 2.00000
28 -5.7425 2.00000
29 -2.9395 0.97300
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31 0.2906 -0.00000
32 0.4858 -0.00000
33 0.6819 -0.00000
34 1.1025 -0.00000
35 1.4104 -0.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2188 2.00000
2 -24.4404 2.00000
3 -24.2674 2.00000
4 -24.2043 2.00000
5 -16.6953 2.00000
6 -16.1144 2.00000
7 -16.0032 2.00000
8 -15.8960 2.00000
9 -12.5831 2.00000
10 -11.3925 2.00000
11 -11.2271 2.00000
12 -11.1819 2.00000
13 -10.3597 2.00000
14 -10.2300 2.00000
15 -10.1067 2.00000
16 -10.0683 2.00000
17 -10.0211 2.00000
18 -9.7866 2.00000
19 -9.6982 2.00000
20 -9.6152 2.00000
21 -7.5949 2.00000
22 -7.1408 2.00000
23 -6.8168 2.00000
24 -6.5925 2.00000
25 -6.4869 2.00000
26 -6.2076 2.00000
27 -6.0225 2.00000
28 -5.7412 2.00000
29 -2.9459 1.02747
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31 0.4101 -0.00000
32 0.4991 -0.00000
33 0.6989 -0.00000
34 0.9054 -0.00000
35 0.9714 -0.00000
36 1.2109 -0.00000
37 1.3556 -0.00000
38 2.0916 -0.00000
39 2.2582 -0.00000
40 2.3011 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.000 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.000 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.877 -6.843 -0.019 0.077 -0.068 0.001 -0.033 0.024
-6.843 3.820 0.051 -0.033 0.040 -0.010 0.016 -0.013
-0.019 0.051 5.783 0.045 0.223 -1.894 -0.026 -0.100
0.077 -0.033 0.045 5.916 0.337 -0.026 -1.944 -0.144
-0.068 0.040 0.223 0.337 5.931 -0.100 -0.144 -1.929
0.001 -0.010 -1.894 -0.026 -0.100 0.644 0.012 0.040
-0.033 0.016 -0.026 -1.944 -0.144 0.012 0.664 0.057
0.024 -0.013 -0.100 -0.144 -1.929 0.040 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 829.17201 343.97520 619.22359 -177.78090 60.06300 -56.61006
Hartree 1511.40008 1162.93927 1345.96456 -128.32748 34.24613 -53.09831
E(xc) -233.51116 -233.64545 -233.59136 -0.00286 0.12432 0.02781
Local -2957.54384 -2137.44257 -2584.97217 301.67032 -89.16490 111.29148
n-local -115.65029 -119.91394 -117.57278 -1.31986 0.60062 -0.02386
augment 21.73153 22.84598 22.08827 0.34010 -0.37109 -0.08291
Kinetic 928.49749 945.08400 932.95013 5.33193 -5.40583 -1.52831
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6566558 -3.9099825 -3.6622273 -0.0887525 0.0922550 -0.0241614
in kB -5.8586110 -6.2644853 -5.8675376 -0.1421973 0.1478089 -0.0387108
external PRESSURE = -5.9968780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.184E+02 0.143E+01 -.134E+02 -.163E+02 -.446E+00 0.183E+00 -.207E+01 -.977E+00 0.106E-02 0.226E-02 -.232E-03
-.129E+03 -.195E+03 -.437E+02 0.148E+03 0.206E+03 0.692E+02 -.197E+02 -.106E+02 -.254E+02 0.779E-02 0.640E-02 -.931E-02
0.589E-01 0.166E+03 -.188E+03 -.712E+01 -.198E+03 0.195E+03 0.705E+01 0.317E+02 -.680E+01 0.308E-02 0.905E-02 0.485E-02
0.383E+02 0.171E+03 0.176E+03 -.614E+02 -.183E+03 -.197E+03 0.231E+02 0.118E+02 0.209E+02 0.777E-02 0.467E-02 0.154E-01
0.190E+03 0.898E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.651E+01 0.173E+02 0.301E+02 -.184E-02 0.877E-02 -.474E-02
0.819E+00 -.158E+03 0.158E+03 -.200E+01 0.162E+03 -.164E+03 0.117E+01 -.401E+01 0.560E+01 0.186E-03 -.120E-02 -.304E-02
-.823E+02 -.811E+02 -.186E+03 0.853E+02 0.853E+02 0.191E+03 -.292E+01 -.423E+01 -.488E+01 0.279E-02 0.228E-02 0.102E-02
-.189E+03 0.104E+03 0.501E+02 0.196E+03 -.106E+03 -.501E+02 -.702E+01 0.235E+01 0.457E-01 0.647E-02 -.284E-02 0.478E-02
0.190E+03 -.500E+02 -.845E+02 -.195E+03 0.521E+02 0.885E+02 0.523E+01 -.210E+01 -.400E+01 -.164E-02 0.815E-03 -.425E-03
-.166E+02 -.760E+02 0.727E+01 0.180E+02 0.815E+02 -.630E+01 -.141E+01 -.546E+01 -.958E+00 0.265E-03 -.336E-03 -.119E-02
0.605E+02 -.273E+02 0.421E+02 -.659E+02 0.271E+02 -.436E+02 0.544E+01 0.185E+00 0.146E+01 0.256E-03 -.781E-06 -.463E-03
-.365E+02 -.399E+01 0.692E+02 0.395E+02 0.208E+01 -.735E+02 -.304E+01 0.191E+01 0.429E+01 -.720E-03 -.172E-03 -.386E-03
0.291E+02 -.581E+02 -.444E+02 -.326E+02 0.622E+02 0.457E+02 0.350E+01 -.417E+01 -.134E+01 0.873E-03 0.616E-03 0.153E-04
-.690E+02 -.359E+02 -.120E+02 0.738E+02 0.382E+02 0.102E+02 -.481E+01 -.230E+01 0.183E+01 0.260E-03 -.142E-03 0.540E-03
-.213E+02 0.266E+02 -.696E+02 0.224E+02 -.296E+02 0.743E+02 -.105E+01 0.305E+01 -.468E+01 0.198E-03 0.698E-03 0.481E-03
-.632E+02 -.297E+02 0.320E+02 0.663E+02 0.340E+02 -.337E+02 -.314E+01 -.432E+01 0.177E+01 0.102E-02 -.292E-03 0.643E-03
-.294E+02 0.606E+02 0.468E+02 0.301E+02 -.651E+02 -.504E+02 -.658E+00 0.445E+01 0.357E+01 0.639E-03 -.116E-02 0.740E-03
-.475E+02 0.389E+02 -.484E+02 0.492E+02 -.405E+02 0.536E+02 -.166E+01 0.158E+01 -.519E+01 0.864E-03 -.880E-04 0.972E-05
0.201E+02 -.663E+02 -.357E+02 -.189E+02 0.714E+02 0.378E+02 -.125E+01 -.501E+01 -.211E+01 -.968E-04 -.938E-03 0.131E-02
0.395E+02 0.365E+02 -.584E+02 -.406E+02 -.401E+02 0.626E+02 0.106E+01 0.356E+01 -.424E+01 -.159E-02 -.114E-02 -.553E-03
0.693E+02 -.119E+02 0.263E+02 -.740E+02 0.124E+02 -.294E+02 0.472E+01 -.552E+00 0.311E+01 -.303E-03 0.123E-02 -.418E-03
0.216E+02 0.489E+02 0.113E+02 -.217E+02 -.489E+02 -.113E+02 0.589E-01 -.931E-02 0.283E-01 -.180E-03 -.909E-03 -.121E-02
-----------------------------------------------------------------------------------------------
-.114E+02 -.330E+02 -.121E+02 0.192E-12 0.135E-12 0.657E-13 0.114E+02 0.330E+02 0.121E+02 0.272E-01 0.276E-01 0.783E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10132 6.40914 4.84562 0.002258 0.036298 0.008259
5.73351 7.89114 4.51285 -0.009162 -0.022687 0.016716
5.49853 6.08138 6.39634 -0.004635 0.001700 -0.015287
5.72456 5.24232 3.83851 0.009380 -0.026923 -0.018701
3.50152 6.31537 4.53155 0.025183 -0.008729 0.003166
5.47617 8.63743 3.31849 -0.008350 0.008689 0.002768
6.06688 6.96234 7.36738 -0.003066 -0.008659 0.009221
7.11917 4.89221 3.85527 -0.029630 0.010433 -0.005803
2.47640 6.83425 5.37849 -0.006457 -0.001236 -0.003799
5.75128 9.68428 3.50627 0.007008 0.009090 0.007553
4.41148 8.59334 3.04021 -0.018890 0.002198 -0.011523
6.07763 8.25300 2.47861 0.013335 -0.008897 0.004333
5.37149 7.77766 7.62420 0.003986 -0.004024 -0.004352
7.00813 7.40455 7.00508 -0.012124 0.003231 -0.007576
6.26986 6.37015 8.27109 -0.003218 0.005219 -0.006185
7.72545 5.74392 3.50981 0.003853 -0.005573 -0.002114
7.24623 4.04552 3.16830 0.015325 0.000878 0.002505
7.43909 4.59432 4.86519 0.008890 -0.007507 0.003173
2.73886 7.82209 5.79270 0.001111 0.018260 0.005497
2.27301 6.14006 6.20900 0.014335 -0.002115 0.015026
1.56440 6.94192 4.77479 -0.008410 -0.002198 -0.009840
4.80876 3.66126 3.82610 -0.000724 0.002550 0.006961
-----------------------------------------------------------------------------------
total drift: -0.009105 0.014944 0.014474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0776683202 eV
energy without entropy= -116.0213030436 energy(sigma->0) = -116.05887989
d Force = 0.1893830E-03[ 0.137E-03, 0.241E-03] d Energy = 0.1969613E-03-0.758E-05
d Force =-0.6765154E-01[-0.664E-01,-0.689E-01] d Ewald =-0.6765198E-01 0.442E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000197 1 .order -0.000189 -0.000241 -0.000137
(g-gl).g = 0.736E-03 g.g = 0.701E-03 gl.gl = 0.733E-03
g(Force) = 0.701E-03 g(Stress)= 0.000E+00 ortho =-0.413E-04
gamma = 1.00389
trial = 0.36580
opt step = 0.84970 (harmonic = 0.84970) maximal distance =0.00861287
next E = -116.077752 (d E = -0.00028)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3645049E-04 (-0.6421097E-02)
number of electron 57.0000079 magnetization
augmentation part 3.0703197 magnetization
free energy = -0.116077706321E+03 energy without entropy= -0.116021340203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7857636E-04 (-0.1047392E-03)
number of electron 57.0000079 magnetization
augmentation part 3.0703780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877
free energy = -0.116077784898E+03 energy without entropy= -0.116021418707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 269( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3250120E-05 (-0.5482424E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0703780 magnetization
free energy = -0.116077781647E+03 energy without entropy= -0.116021415474E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5967 2 -79.7807 3 -79.7776 4 -80.2347 5 -79.7187
6 -58.8549 7 -58.8993 8 -58.9674 9 -58.9166 10 -41.0889
11 -41.1262 12 -41.1385 13 -41.1494 14 -41.1231 15 -41.1483
16 -41.3328 17 -41.2222 18 -41.2056 19 -41.2283 20 -41.1153
21 -41.1812 22 -39.1490
E-fermi : -2.9398 XC(G=0): -2.5370 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4378 2.00000
3 -24.2656 2.00000
4 -24.2041 2.00000
5 -16.6972 2.00000
6 -16.1170 2.00000
7 -16.0042 2.00000
8 -15.8968 2.00000
9 -12.5838 2.00000
10 -11.3921 2.00000
11 -11.2251 2.00000
12 -11.1816 2.00000
13 -10.3607 2.00000
14 -10.2301 2.00000
15 -10.1070 2.00000
16 -10.0715 2.00000
17 -10.0229 2.00000
18 -9.7877 2.00000
19 -9.6962 2.00000
20 -9.6162 2.00000
21 -7.5942 2.00000
22 -7.1443 2.00000
23 -6.8165 2.00000
24 -6.5916 2.00000
25 -6.4898 2.00000
26 -6.2128 2.00000
27 -6.0222 2.00000
28 -5.7405 2.00000
29 -2.9356 0.96473
30 -0.2317 -0.00000
31 0.7014 -0.00000
32 0.8610 -0.00000
33 1.0089 -0.00000
34 1.0621 -0.00000
35 1.1949 -0.00000
36 1.2915 -0.00000
37 1.8495 -0.00000
38 1.8922 -0.00000
39 2.0606 -0.00000
40 2.1218 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4382 2.00000
3 -24.2660 2.00000
4 -24.2045 2.00000
5 -16.6968 2.00000
6 -16.1168 2.00000
7 -16.0044 2.00000
8 -15.8985 2.00000
9 -12.5831 2.00000
10 -11.3918 2.00000
11 -11.2255 2.00000
12 -11.1811 2.00000
13 -10.3629 2.00000
14 -10.2308 2.00000
15 -10.1082 2.00000
16 -10.0707 2.00000
17 -10.0227 2.00000
18 -9.7880 2.00000
19 -9.6996 2.00000
20 -9.6168 2.00000
21 -7.5968 2.00000
22 -7.1413 2.00000
23 -6.8172 2.00000
24 -6.5923 2.00000
25 -6.4920 2.00000
26 -6.2136 2.00000
27 -6.0223 2.00000
28 -5.7432 2.00000
29 -2.9373 0.97906
30 0.0022 -0.00000
31 0.2345 -0.00000
32 0.7875 -0.00000
33 1.0856 -0.00000
34 1.3438 -0.00000
35 1.3845 -0.00000
36 1.4312 -0.00000
37 1.6101 -0.00000
38 1.6357 -0.00000
39 1.8406 -0.00000
40 2.1012 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4382 2.00000
3 -24.2660 2.00000
4 -24.2046 2.00000
5 -16.6974 2.00000
6 -16.1173 2.00000
7 -16.0045 2.00000
8 -15.8969 2.00000
9 -12.5842 2.00000
10 -11.3928 2.00000
11 -11.2254 2.00000
12 -11.1819 2.00000
13 -10.3601 2.00000
14 -10.2297 2.00000
15 -10.1099 2.00000
16 -10.0721 2.00000
17 -10.0233 2.00000
18 -9.7890 2.00000
19 -9.6964 2.00000
20 -9.6169 2.00000
21 -7.5956 2.00000
22 -7.1453 2.00000
23 -6.8183 2.00000
24 -6.5925 2.00000
25 -6.4871 2.00000
26 -6.2108 2.00000
27 -6.0232 2.00000
28 -5.7412 2.00000
29 -2.9433 1.02946
30 -0.0836 -0.00000
31 0.3622 -0.00000
32 0.8604 -0.00000
33 0.9376 -0.00000
34 1.1824 -0.00000
35 1.2031 -0.00000
36 1.4536 -0.00000
37 1.5925 -0.00000
38 1.7022 -0.00000
39 2.0113 -0.00000
40 2.2802 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4382 2.00000
3 -24.2660 2.00000
4 -24.2046 2.00000
5 -16.6973 2.00000
6 -16.1168 2.00000
7 -16.0051 2.00000
8 -15.8970 2.00000
9 -12.5835 2.00000
10 -11.3924 2.00000
11 -11.2272 2.00000
12 -11.1820 2.00000
13 -10.3610 2.00000
14 -10.2320 2.00000
15 -10.1050 2.00000
16 -10.0725 2.00000
17 -10.0234 2.00000
18 -9.7885 2.00000
19 -9.6962 2.00000
20 -9.6170 2.00000
21 -7.5949 2.00000
22 -7.1448 2.00000
23 -6.8177 2.00000
24 -6.5923 2.00000
25 -6.4912 2.00000
26 -6.2130 2.00000
27 -6.0237 2.00000
28 -5.7410 2.00000
29 -2.9357 0.96522
30 -0.0012 -0.00000
31 0.1284 -0.00000
32 0.8715 -0.00000
33 1.1760 -0.00000
34 1.2206 -0.00000
35 1.3481 -0.00000
36 1.4492 -0.00000
37 1.5006 -0.00000
38 1.7254 -0.00000
39 1.7863 -0.00000
40 2.2019 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4382 2.00000
3 -24.2660 2.00000
4 -24.2045 2.00000
5 -16.6967 2.00000
6 -16.1170 2.00000
7 -16.0045 2.00000
8 -15.8985 2.00000
9 -12.5832 2.00000
10 -11.3920 2.00000
11 -11.2254 2.00000
12 -11.1810 2.00000
13 -10.3618 2.00000
14 -10.2298 2.00000
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16 -10.0707 2.00000
17 -10.0225 2.00000
18 -9.7886 2.00000
19 -9.6994 2.00000
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21 -7.5974 2.00000
22 -7.1418 2.00000
23 -6.8179 2.00000
24 -6.5922 2.00000
25 -6.4888 2.00000
26 -6.2105 2.00000
27 -6.0225 2.00000
28 -5.7428 2.00000
29 -2.9441 1.03636
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31 0.2948 -0.00000
32 0.5896 -0.00000
33 0.7928 -0.00000
34 1.1015 -0.00000
35 1.3230 -0.00000
36 1.4560 -0.00000
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38 1.8419 -0.00000
39 1.9928 -0.00000
40 2.1538 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4381 2.00000
3 -24.2660 2.00000
4 -24.2046 2.00000
5 -16.6971 2.00000
6 -16.1170 2.00000
7 -16.0051 2.00000
8 -15.8970 2.00000
9 -12.5836 2.00000
10 -11.3927 2.00000
11 -11.2270 2.00000
12 -11.1819 2.00000
13 -10.3598 2.00000
14 -10.2309 2.00000
15 -10.1074 2.00000
16 -10.0724 2.00000
17 -10.0233 2.00000
18 -9.7894 2.00000
19 -9.6960 2.00000
20 -9.6168 2.00000
21 -7.5958 2.00000
22 -7.1450 2.00000
23 -6.8185 2.00000
24 -6.5924 2.00000
25 -6.4877 2.00000
26 -6.2098 2.00000
27 -6.0235 2.00000
28 -5.7407 2.00000
29 -2.9427 1.02471
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31 0.2467 -0.00000
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33 0.7158 -0.00000
34 1.0769 -0.00000
35 1.4209 -0.00000
36 1.5203 -0.00000
37 1.7377 -0.00000
38 1.7815 -0.00000
39 1.9400 -0.00000
40 2.1396 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4382 2.00000
3 -24.2659 2.00000
4 -24.2046 2.00000
5 -16.6965 2.00000
6 -16.1164 2.00000
7 -16.0051 2.00000
8 -15.8986 2.00000
9 -12.5825 2.00000
10 -11.3913 2.00000
11 -11.2272 2.00000
12 -11.1812 2.00000
13 -10.3627 2.00000
14 -10.2319 2.00000
15 -10.1057 2.00000
16 -10.0712 2.00000
17 -10.0228 2.00000
18 -9.7883 2.00000
19 -9.6993 2.00000
20 -9.6169 2.00000
21 -7.5967 2.00000
22 -7.1410 2.00000
23 -6.8171 2.00000
24 -6.5924 2.00000
25 -6.4925 2.00000
26 -6.2129 2.00000
27 -6.0226 2.00000
28 -5.7426 2.00000
29 -2.9366 0.97326
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33 0.6802 -0.00000
34 1.1015 -0.00000
35 1.4104 -0.00000
36 1.6504 -0.00000
37 1.7450 -0.00000
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39 1.9878 -0.00000
40 2.1644 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4379 2.00000
3 -24.2656 2.00000
4 -24.2042 2.00000
5 -16.6963 2.00000
6 -16.1164 2.00000
7 -16.0050 2.00000
8 -15.8984 2.00000
9 -12.5823 2.00000
10 -11.3913 2.00000
11 -11.2267 2.00000
12 -11.1808 2.00000
13 -10.3613 2.00000
14 -10.2307 2.00000
15 -10.1075 2.00000
16 -10.0707 2.00000
17 -10.0222 2.00000
18 -9.7886 2.00000
19 -9.6986 2.00000
20 -9.6166 2.00000
21 -7.5971 2.00000
22 -7.1408 2.00000
23 -6.8175 2.00000
24 -6.5916 2.00000
25 -6.4883 2.00000
26 -6.2089 2.00000
27 -6.0219 2.00000
28 -5.7412 2.00000
29 -2.9430 1.02719
30 0.3988 -0.00000
31 0.4099 -0.00000
32 0.4987 -0.00000
33 0.6986 -0.00000
34 0.9058 -0.00000
35 0.9695 -0.00000
36 1.2105 -0.00000
37 1.3553 -0.00000
38 2.0913 -0.00000
39 2.2579 -0.00000
40 2.3008 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
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0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
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0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.867 -6.837 -0.009 0.079 -0.070 -0.002 -0.033 0.025
-6.837 3.817 0.046 -0.035 0.042 -0.008 0.016 -0.014
-0.009 0.046 5.780 0.043 0.228 -1.893 -0.025 -0.102
0.079 -0.035 0.043 5.910 0.337 -0.025 -1.942 -0.144
-0.070 0.042 0.228 0.337 5.928 -0.102 -0.144 -1.928
-0.002 -0.008 -1.893 -0.025 -0.102 0.644 0.011 0.041
-0.033 0.016 -0.025 -1.942 -0.144 0.011 0.663 0.057
0.025 -0.014 -0.102 -0.144 -1.928 0.041 0.057 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.89341 344.22834 619.33456 -177.51091 60.00342 -56.93533
Hartree 1511.26516 1163.09348 1346.03941 -128.21855 34.27472 -53.33123
E(xc) -233.52184 -233.65477 -233.60084 -0.00305 0.12403 0.02726
Local -2957.14791 -2137.80499 -2585.13251 301.30644 -89.15814 111.83980
n-local -115.67770 -119.93840 -117.60586 -1.30888 0.59430 -0.02602
augment 21.73122 22.84281 22.08659 0.33881 -0.37043 -0.08151
Kinetic 928.59888 945.13029 933.00806 5.31267 -5.40585 -1.51813
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6112403 -3.8557021 -3.6230521 -0.0834719 0.0620484 -0.0251704
in kB -5.7858474 -6.1775184 -5.8047720 -0.1337367 0.0994125 -0.0403274
external PRESSURE = -5.9227126 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.185E+02 0.151E+01 -.133E+02 -.164E+02 -.514E+00 0.195E+00 -.211E+01 -.986E+00 0.390E-03 0.466E-02 0.125E-03
-.129E+03 -.195E+03 -.438E+02 0.148E+03 0.206E+03 0.692E+02 -.197E+02 -.106E+02 -.254E+02 0.891E-02 0.890E-02 -.115E-01
-.524E-01 0.166E+03 -.188E+03 -.700E+01 -.198E+03 0.195E+03 0.704E+01 0.317E+02 -.680E+01 0.334E-02 0.141E-01 0.703E-02
0.384E+02 0.171E+03 0.176E+03 -.615E+02 -.183E+03 -.197E+03 0.231E+02 0.118E+02 0.209E+02 0.101E-01 0.627E-02 0.189E-01
0.189E+03 0.899E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.651E+01 0.173E+02 0.301E+02 -.296E-02 0.137E-01 -.534E-02
0.748E+00 -.158E+03 0.158E+03 -.192E+01 0.162E+03 -.164E+03 0.117E+01 -.401E+01 0.561E+01 -.192E-03 -.681E-03 -.472E-02
-.823E+02 -.811E+02 -.186E+03 0.852E+02 0.853E+02 0.191E+03 -.291E+01 -.424E+01 -.488E+01 0.342E-02 0.406E-02 0.179E-02
-.189E+03 0.103E+03 0.501E+02 0.196E+03 -.106E+03 -.501E+02 -.702E+01 0.235E+01 0.526E-01 0.876E-02 -.321E-02 0.597E-02
0.190E+03 -.500E+02 -.845E+02 -.195E+03 0.521E+02 0.885E+02 0.525E+01 -.208E+01 -.400E+01 -.198E-02 0.137E-02 -.735E-03
-.166E+02 -.760E+02 0.721E+01 0.180E+02 0.815E+02 -.624E+01 -.140E+01 -.546E+01 -.964E+00 0.278E-03 -.643E-03 -.163E-02
0.605E+02 -.272E+02 0.421E+02 -.659E+02 0.271E+02 -.436E+02 0.544E+01 0.187E+00 0.146E+01 0.399E-03 0.102E-03 -.608E-03
-.365E+02 -.403E+01 0.692E+02 0.396E+02 0.211E+01 -.734E+02 -.304E+01 0.191E+01 0.428E+01 -.106E-02 0.471E-04 -.500E-03
0.291E+02 -.580E+02 -.444E+02 -.326E+02 0.622E+02 0.458E+02 0.351E+01 -.417E+01 -.134E+01 0.117E-02 0.865E-03 0.907E-05
-.690E+02 -.359E+02 -.120E+02 0.738E+02 0.382E+02 0.102E+02 -.481E+01 -.231E+01 0.184E+01 0.215E-03 0.755E-05 0.789E-03
-.214E+02 0.266E+02 -.696E+02 0.224E+02 -.297E+02 0.743E+02 -.105E+01 0.306E+01 -.468E+01 0.190E-03 0.121E-02 0.581E-03
-.632E+02 -.297E+02 0.319E+02 0.664E+02 0.341E+02 -.337E+02 -.314E+01 -.433E+01 0.177E+01 0.137E-02 -.126E-03 0.814E-03
-.294E+02 0.606E+02 0.469E+02 0.301E+02 -.651E+02 -.505E+02 -.659E+00 0.445E+01 0.359E+01 0.865E-03 -.149E-02 0.951E-03
-.475E+02 0.389E+02 -.484E+02 0.492E+02 -.405E+02 0.536E+02 -.166E+01 0.158E+01 -.520E+01 0.122E-02 -.279E-04 0.388E-04
0.201E+02 -.664E+02 -.355E+02 -.189E+02 0.715E+02 0.376E+02 -.125E+01 -.501E+01 -.209E+01 -.927E-04 -.127E-02 0.162E-02
0.395E+02 0.364E+02 -.586E+02 -.405E+02 -.400E+02 0.629E+02 0.104E+01 0.356E+01 -.427E+01 -.203E-02 -.123E-02 -.860E-03
0.694E+02 -.117E+02 0.263E+02 -.741E+02 0.122E+02 -.294E+02 0.473E+01 -.538E+00 0.312E+01 -.182E-03 0.174E-02 -.460E-03
0.216E+02 0.489E+02 0.112E+02 -.217E+02 -.489E+02 -.112E+02 0.592E-01 -.891E-02 0.287E-01 -.369E-03 -.133E-02 -.155E-02
-----------------------------------------------------------------------------------------------
-.115E+02 -.330E+02 -.121E+02 0.103E-12 -.213E-13 0.711E-13 0.114E+02 0.330E+02 0.121E+02 0.317E-01 0.470E-01 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10126 6.40900 4.84533 0.000514 0.015873 0.006115
5.73306 7.89100 4.51332 -0.005953 -0.016541 0.012080
5.49862 6.08081 6.39618 -0.007976 0.001282 -0.024871
5.72430 5.24214 3.83681 0.006404 -0.012469 -0.002722
3.50128 6.31470 4.53188 0.033369 -0.012195 -0.002123
5.47632 8.63775 3.31893 -0.005408 0.006992 0.011204
6.06646 6.96193 7.36744 0.004734 -0.019501 -0.006074
7.11937 4.89245 3.85390 -0.053304 0.021620 0.011597
2.47618 6.83400 5.37859 0.026316 0.031983 -0.017055
5.75057 9.68457 3.50772 0.008538 0.010887 0.006177
4.41202 8.59322 3.04015 -0.025453 0.001639 -0.014689
6.07863 8.25381 2.47960 0.014696 -0.008595 0.001576
5.37087 7.77603 7.62477 -0.009058 0.010459 -0.000183
7.00704 7.40482 7.00471 -0.007264 0.006516 -0.007379
6.27023 6.36940 8.27022 -0.000025 -0.000788 0.006050
7.72481 5.74431 3.50939 0.015506 0.008985 -0.008957
7.24622 4.04694 3.16696 0.021863 -0.022460 -0.014779
7.43866 4.59450 4.86371 0.012280 -0.011344 0.009424
2.73821 7.82393 5.78895 -0.005241 0.010585 0.004840
2.27597 6.14281 6.21085 0.004335 -0.023556 0.040605
1.56426 6.93851 4.77546 -0.028385 -0.001656 -0.017571
4.80936 3.66104 3.83100 -0.000485 0.002286 0.006734
-----------------------------------------------------------------------------------
total drift: -0.007047 0.015572 0.015384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0777816475 eV
energy without entropy= -116.0214154736 energy(sigma->0) = -116.05899292
d Force = 0.9541657E-04[ 0.903E-05, 0.182E-03] d Energy = 0.1133273E-03-0.179E-04
d Force =-0.8551698E-01[-0.833E-01,-0.878E-01] d Ewald =-0.8551804E-01 0.105E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1925677E-03 (-0.6219659E-02)
number of electron 57.0000079 magnetization
augmentation part 3.0699254 magnetization
free energy = -0.116077977465E+03 energy without entropy= -0.116021610418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8690651E-04 (-0.1158570E-03)
number of electron 57.0000079 magnetization
augmentation part 3.0704420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
1.1121
free energy = -0.116078064372E+03 energy without entropy= -0.116021697154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 270( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.7830145E-05 (-0.3034032E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0704420 magnetization
free energy = -0.116078056542E+03 energy without entropy= -0.116021689340E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5959 2 -79.7842 3 -79.7773 4 -80.2325 5 -79.7191
6 -58.8585 7 -58.8993 8 -58.9649 9 -58.9182 10 -41.0907
11 -41.1259 12 -41.1368 13 -41.1479 14 -41.1239 15 -41.1523
16 -41.3294 17 -41.2157 18 -41.1999 19 -41.2297 20 -41.1085
21 -41.1792 22 -39.1466
E-fermi : -2.9362 XC(G=0): -2.5364 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2175 2.00000
2 -24.4403 2.00000
3 -24.2653 2.00000
4 -24.2052 2.00000
5 -16.6957 2.00000
6 -16.1169 2.00000
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8 -15.8932 2.00000
9 -12.5837 2.00000
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12 -11.1813 2.00000
13 -10.3603 2.00000
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29 -2.9321 0.96503
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34 1.0620 -0.00000
35 1.1957 -0.00000
36 1.2926 -0.00000
37 1.8498 -0.00000
38 1.8940 -0.00000
39 2.0609 -0.00000
40 2.1209 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4407 2.00000
3 -24.2658 2.00000
4 -24.2056 2.00000
5 -16.6953 2.00000
6 -16.1167 2.00000
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24 -6.5934 2.00000
25 -6.4916 2.00000
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29 -2.9338 0.97938
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36 1.4310 -0.00000
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39 1.8424 -0.00000
40 2.1002 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4407 2.00000
3 -24.2658 2.00000
4 -24.2057 2.00000
5 -16.6959 2.00000
6 -16.1173 2.00000
7 -16.0065 2.00000
8 -15.8933 2.00000
9 -12.5841 2.00000
10 -11.3934 2.00000
11 -11.2259 2.00000
12 -11.1817 2.00000
13 -10.3597 2.00000
14 -10.2288 2.00000
15 -10.1114 2.00000
16 -10.0707 2.00000
17 -10.0228 2.00000
18 -9.7877 2.00000
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20 -9.6183 2.00000
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22 -7.1467 2.00000
23 -6.8167 2.00000
24 -6.5937 2.00000
25 -6.4868 2.00000
26 -6.2133 2.00000
27 -6.0250 2.00000
28 -5.7418 2.00000
29 -2.9397 1.02918
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31 0.3639 -0.00000
32 0.8611 -0.00000
33 0.9382 -0.00000
34 1.1818 -0.00000
35 1.2025 -0.00000
36 1.4548 -0.00000
37 1.5930 -0.00000
38 1.7025 -0.00000
39 2.0123 -0.00000
40 2.2796 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4407 2.00000
3 -24.2658 2.00000
4 -24.2057 2.00000
5 -16.6957 2.00000
6 -16.1168 2.00000
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11 -11.2277 2.00000
12 -11.1817 2.00000
13 -10.3606 2.00000
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16 -10.0711 2.00000
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18 -9.7873 2.00000
19 -9.6950 2.00000
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21 -7.5908 2.00000
22 -7.1462 2.00000
23 -6.8160 2.00000
24 -6.5935 2.00000
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26 -6.2155 2.00000
27 -6.0255 2.00000
28 -5.7416 2.00000
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36 1.4494 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4406 2.00000
3 -24.2658 2.00000
4 -24.2056 2.00000
5 -16.6952 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
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3 -24.2658 2.00000
4 -24.2056 2.00000
5 -16.6956 2.00000
6 -16.1169 2.00000
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24 -6.5935 2.00000
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27 -6.0253 2.00000
28 -5.7413 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2179 2.00000
2 -24.4406 2.00000
3 -24.2657 2.00000
4 -24.2057 2.00000
5 -16.6950 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2176 2.00000
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3 -24.2654 2.00000
4 -24.2053 2.00000
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23 -6.8159 2.00000
24 -6.5927 2.00000
25 -6.4880 2.00000
26 -6.2114 2.00000
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38 2.0925 -0.00000
39 2.2578 -0.00000
40 2.3006 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.874 -6.841 0.006 0.087 -0.076 -0.008 -0.037 0.028
-6.841 3.820 0.037 -0.040 0.045 -0.004 0.018 -0.015
0.006 0.037 5.783 0.035 0.237 -1.894 -0.022 -0.106
0.087 -0.040 0.035 5.909 0.341 -0.022 -1.941 -0.146
-0.076 0.045 0.237 0.341 5.933 -0.106 -0.145 -1.930
-0.008 -0.004 -1.894 -0.022 -0.106 0.645 0.010 0.042
-0.037 0.018 -0.022 -1.941 -0.145 0.010 0.663 0.057
0.028 -0.015 -0.106 -0.146 -1.930 0.042 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.90244 344.67179 619.25281 -177.34530 59.92179 -57.00102
Hartree 1511.11062 1163.49152 1346.11622 -128.20504 34.33492 -53.47502
E(xc) -233.52090 -233.65368 -233.60056 -0.00422 0.12436 0.02659
Local -2956.97929 -2138.64082 -2585.17879 301.13736 -89.15254 112.06148
n-local -115.66566 -119.91474 -117.58760 -1.28820 0.57667 -0.01854
augment 21.73052 22.84044 22.08737 0.33783 -0.36952 -0.08142
Kinetic 928.58704 945.08751 932.99396 5.30123 -5.40390 -1.52781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5876867 -3.8704438 -3.6690624 -0.0663326 0.0317809 -0.0157278
in kB -5.7481103 -6.2011373 -5.8784886 -0.1062766 0.0509186 -0.0251988
external PRESSURE = -5.9425787 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.129E+02 0.187E+02 0.167E+01 -.132E+02 -.165E+02 -.651E+00 0.230E+00 -.218E+01 -.102E+01 0.961E-03 0.559E-02 -.183E-02
-.129E+03 -.196E+03 -.437E+02 0.148E+03 0.206E+03 0.691E+02 -.197E+02 -.107E+02 -.254E+02 0.116E-01 0.222E-01 -.197E-01
-.180E+00 0.166E+03 -.188E+03 -.687E+01 -.198E+03 0.195E+03 0.704E+01 0.317E+02 -.679E+01 0.609E-02 0.139E-01 0.186E-01
0.386E+02 0.171E+03 0.176E+03 -.619E+02 -.183E+03 -.197E+03 0.232E+02 0.118E+02 0.209E+02 -.293E-02 0.205E-01 0.280E-01
0.190E+03 0.901E+02 0.139E+03 -.196E+03 -.107E+03 -.169E+03 0.653E+01 0.174E+02 0.301E+02 -.178E-01 0.249E-01 -.748E-02
0.705E+00 -.158E+03 0.158E+03 -.187E+01 0.162E+03 -.164E+03 0.116E+01 -.403E+01 0.561E+01 -.150E-02 -.176E-02 -.610E-02
-.823E+02 -.810E+02 -.186E+03 0.852E+02 0.852E+02 0.191E+03 -.292E+01 -.423E+01 -.489E+01 0.217E-02 0.686E-02 0.246E-02
-.189E+03 0.103E+03 0.501E+02 0.196E+03 -.106E+03 -.501E+02 -.701E+01 0.234E+01 0.424E-01 0.793E-02 -.233E-02 0.684E-02
0.190E+03 -.501E+02 -.845E+02 -.195E+03 0.522E+02 0.884E+02 0.524E+01 -.210E+01 -.400E+01 -.508E-02 -.437E-04 0.796E-03
-.165E+02 -.760E+02 0.716E+01 0.179E+02 0.815E+02 -.619E+01 -.140E+01 -.546E+01 -.968E+00 -.615E-05 -.172E-02 -.199E-02
0.604E+02 -.272E+02 0.422E+02 -.659E+02 0.270E+02 -.437E+02 0.544E+01 0.190E+00 0.146E+01 0.143E-02 -.159E-03 -.304E-03
-.366E+02 -.407E+01 0.691E+02 0.396E+02 0.216E+01 -.734E+02 -.304E+01 0.191E+01 0.428E+01 -.204E-02 0.524E-03 -.413E-04
0.291E+02 -.580E+02 -.445E+02 -.327E+02 0.622E+02 0.458E+02 0.351E+01 -.417E+01 -.135E+01 0.136E-02 0.114E-02 -.488E-04
-.689E+02 -.360E+02 -.120E+02 0.737E+02 0.383E+02 0.102E+02 -.481E+01 -.231E+01 0.184E+01 0.305E-03 0.667E-03 0.963E-03
-.214E+02 0.267E+02 -.696E+02 0.225E+02 -.297E+02 0.743E+02 -.106E+01 0.306E+01 -.468E+01 0.110E-03 0.167E-02 0.879E-03
-.632E+02 -.297E+02 0.319E+02 0.664E+02 0.341E+02 -.337E+02 -.315E+01 -.433E+01 0.177E+01 0.114E-02 0.457E-03 0.107E-02
-.295E+02 0.606E+02 0.469E+02 0.302E+02 -.650E+02 -.505E+02 -.665E+00 0.445E+01 0.358E+01 0.548E-03 -.120E-02 0.135E-02
-.475E+02 0.389E+02 -.484E+02 0.492E+02 -.405E+02 0.536E+02 -.166E+01 0.158E+01 -.519E+01 0.949E-03 0.305E-03 0.316E-03
0.202E+02 -.665E+02 -.353E+02 -.189E+02 0.716E+02 0.374E+02 -.124E+01 -.502E+01 -.208E+01 -.818E-04 -.136E-02 0.181E-02
0.394E+02 0.363E+02 -.587E+02 -.404E+02 -.398E+02 0.630E+02 0.103E+01 0.354E+01 -.427E+01 -.217E-02 0.396E-04 -.218E-02
0.694E+02 -.115E+02 0.262E+02 -.741E+02 0.120E+02 -.293E+02 0.473E+01 -.520E+00 0.311E+01 0.823E-03 0.192E-02 0.416E-03
0.216E+02 0.490E+02 0.111E+02 -.217E+02 -.490E+02 -.111E+02 0.594E-01 -.844E-02 0.289E-01 -.569E-03 -.741E-03 -.147E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.329E+02 -.121E+02 0.185E-12 -.171E-12 0.515E-13 0.116E+02 0.329E+02 0.120E+02 0.325E-02 0.914E-01 0.223E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10122 6.40919 4.84520 0.007516 -0.019777 -0.007139
5.73255 7.89054 4.51397 -0.000266 0.009768 -0.002103
5.49855 6.08033 6.39553 -0.002772 -0.000629 -0.011050
5.72421 5.24172 3.83527 -0.019851 0.012425 0.011491
3.50173 6.31387 4.53212 0.012130 -0.005148 -0.000979
5.47634 8.63817 3.31954 -0.004316 -0.002336 0.007645
6.06620 6.96118 7.36737 -0.003503 -0.012192 -0.018565
7.11847 4.89310 3.85294 -0.020662 0.004171 0.004580
2.47651 6.83443 5.37834 0.022013 0.011791 -0.008764
5.75014 9.68503 3.50911 0.007922 0.008059 0.006630
4.41198 8.59314 3.03980 -0.015582 0.002323 -0.011387
6.07980 8.25434 2.48048 0.007786 -0.002770 0.010028
5.37016 7.77483 7.62526 -0.008976 0.007941 -0.000201
7.00594 7.40519 7.00424 -0.002805 0.006337 -0.006799
6.27056 6.36874 8.26958 0.002694 -0.008790 0.014145
7.72457 5.74483 3.50884 0.011606 0.009690 -0.007705
7.24665 4.04772 3.16549 0.020261 -0.015438 -0.008550
7.43854 4.59442 4.86262 0.007464 -0.008222 0.003833
2.73753 7.82573 5.78578 -0.004303 0.013149 0.003666
2.27864 6.14473 6.21327 0.004886 -0.010172 0.026523
1.56356 6.93552 4.77570 -0.021095 -0.002268 -0.012096
4.80987 3.66089 3.83540 -0.000148 0.002088 0.006798
-----------------------------------------------------------------------------------
total drift: -0.010188 0.013886 0.008371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0780565417 eV
energy without entropy= -116.0216893397 energy(sigma->0) = -116.05926747
d Force = 0.2677560E-03[ 0.200E-03, 0.336E-03] d Energy = 0.2748942E-03-0.714E-05
d Force =-0.3707256E+00[-0.369E+00,-0.373E+00] d Ewald =-0.3707252E+00-0.376E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000275 1 .order -0.000268 -0.000336 -0.000200
(g-gl).g = 0.706E-03 g.g = 0.786E-03 gl.gl = 0.701E-03
g(Force) = 0.786E-03 g(Stress)= 0.000E+00 ortho = 0.187E-04
gamma = 1.00745
trial = 0.41760
opt step = 1.02948 (harmonic = 1.02948) maximal distance =0.01084742
next E = -116.078196 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6733669E-04 (-0.1327802E-01)
number of electron 57.0000079 magnetization
augmentation part 3.0695419 magnetization
free energy = -0.116077997035E+03 energy without entropy= -0.116021628487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1873035E-03 (-0.2488681E-03)
number of electron 57.0000079 magnetization
augmentation part 3.0703807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
1.0861
free energy = -0.116078184339E+03 energy without entropy= -0.116021815540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1617623E-04 (-0.6194525E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0702408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6699
0.9658 2.3741
free energy = -0.116078168162E+03 energy without entropy= -0.116021799393E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 271( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1293409E-05 (-0.5951010E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0702408 magnetization
free energy = -0.116078166869E+03 energy without entropy= -0.116021798068E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5938 2 -79.7897 3 -79.7758 4 -80.2251 5 -79.7191
6 -58.8684 7 -58.9000 8 -58.9599 9 -58.9240 10 -41.0950
11 -41.1295 12 -41.1396 13 -41.1484 14 -41.1276 15 -41.1584
16 -41.3210 17 -41.2038 18 -41.1921 19 -41.2325 20 -41.1030
21 -41.1791 22 -39.1411
E-fermi : -2.9295 XC(G=0): -2.5339 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4424 2.00000
3 -24.2651 2.00000
4 -24.2075 2.00000
5 -16.6937 2.00000
6 -16.1175 2.00000
7 -16.0106 2.00000
8 -15.8881 2.00000
9 -12.5841 2.00000
10 -11.3938 2.00000
11 -11.2270 2.00000
12 -11.1805 2.00000
13 -10.3591 2.00000
14 -10.2281 2.00000
15 -10.1114 2.00000
16 -10.0689 2.00000
17 -10.0224 2.00000
18 -9.7864 2.00000
19 -9.6931 2.00000
20 -9.6209 2.00000
21 -7.5830 2.00000
22 -7.1480 2.00000
23 -6.8123 2.00000
24 -6.5944 2.00000
25 -6.4884 2.00000
26 -6.2200 2.00000
27 -6.0270 2.00000
28 -5.7422 2.00000
29 -2.9254 0.96550
30 -0.2317 -0.00000
31 0.6992 -0.00000
32 0.8661 -0.00000
33 1.0077 -0.00000
34 1.0616 -0.00000
35 1.1983 -0.00000
36 1.2952 -0.00000
37 1.8497 -0.00000
38 1.8981 -0.00000
39 2.0638 -0.00000
40 2.1190 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4428 2.00000
3 -24.2656 2.00000
4 -24.2080 2.00000
5 -16.6933 2.00000
6 -16.1172 2.00000
7 -16.0109 2.00000
8 -15.8898 2.00000
9 -12.5834 2.00000
10 -11.3934 2.00000
11 -11.2275 2.00000
12 -11.1800 2.00000
13 -10.3613 2.00000
14 -10.2288 2.00000
15 -10.1126 2.00000
16 -10.0681 2.00000
17 -10.0222 2.00000
18 -9.7868 2.00000
19 -9.6965 2.00000
20 -9.6215 2.00000
21 -7.5858 2.00000
22 -7.1448 2.00000
23 -6.8132 2.00000
24 -6.5950 2.00000
25 -6.4905 2.00000
26 -6.2208 2.00000
27 -6.0270 2.00000
28 -5.7449 2.00000
29 -2.9271 0.97988
30 0.0043 -0.00000
31 0.2326 -0.00000
32 0.7866 -0.00000
33 1.0886 -0.00000
34 1.3445 -0.00000
35 1.3864 -0.00000
36 1.4306 -0.00000
37 1.6099 -0.00000
38 1.6377 -0.00000
39 1.8456 -0.00000
40 2.0997 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4428 2.00000
3 -24.2655 2.00000
4 -24.2080 2.00000
5 -16.6938 2.00000
6 -16.1178 2.00000
7 -16.0109 2.00000
8 -15.8883 2.00000
9 -12.5844 2.00000
10 -11.3945 2.00000
11 -11.2274 2.00000
12 -11.1808 2.00000
13 -10.3584 2.00000
14 -10.2276 2.00000
15 -10.1144 2.00000
16 -10.0695 2.00000
17 -10.0227 2.00000
18 -9.7878 2.00000
19 -9.6933 2.00000
20 -9.6216 2.00000
21 -7.5845 2.00000
22 -7.1491 2.00000
23 -6.8141 2.00000
24 -6.5953 2.00000
25 -6.4858 2.00000
26 -6.2181 2.00000
27 -6.0280 2.00000
28 -5.7429 2.00000
29 -2.9329 1.02874
30 -0.0864 -0.00000
31 0.3685 -0.00000
32 0.8614 -0.00000
33 0.9386 -0.00000
34 1.1806 -0.00000
35 1.2009 -0.00000
36 1.4570 -0.00000
37 1.5943 -0.00000
38 1.7031 -0.00000
39 2.0164 -0.00000
40 2.2782 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4428 2.00000
3 -24.2655 2.00000
4 -24.2080 2.00000
5 -16.6937 2.00000
6 -16.1173 2.00000
7 -16.0115 2.00000
8 -15.8883 2.00000
9 -12.5838 2.00000
10 -11.3940 2.00000
11 -11.2292 2.00000
12 -11.1809 2.00000
13 -10.3594 2.00000
14 -10.2300 2.00000
15 -10.1092 2.00000
16 -10.0699 2.00000
17 -10.0229 2.00000
18 -9.7873 2.00000
19 -9.6931 2.00000
20 -9.6216 2.00000
21 -7.5838 2.00000
22 -7.1486 2.00000
23 -6.8135 2.00000
24 -6.5951 2.00000
25 -6.4899 2.00000
26 -6.2202 2.00000
27 -6.0285 2.00000
28 -5.7427 2.00000
29 -2.9255 0.96596
30 -0.0001 -0.00000
31 0.1259 -0.00000
32 0.8769 -0.00000
33 1.1734 -0.00000
34 1.2221 -0.00000
35 1.3522 -0.00000
36 1.4492 -0.00000
37 1.5033 -0.00000
38 1.7309 -0.00000
39 1.7856 -0.00000
40 2.2054 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2192 2.00000
2 -24.4428 2.00000
3 -24.2656 2.00000
4 -24.2079 2.00000
5 -16.6931 2.00000
6 -16.1174 2.00000
7 -16.0109 2.00000
8 -15.8899 2.00000
9 -12.5835 2.00000
10 -11.3937 2.00000
11 -11.2273 2.00000
12 -11.1798 2.00000
13 -10.3601 2.00000
14 -10.2277 2.00000
15 -10.1149 2.00000
16 -10.0681 2.00000
17 -10.0220 2.00000
18 -9.7874 2.00000
19 -9.6963 2.00000
20 -9.6216 2.00000
21 -7.5864 2.00000
22 -7.1454 2.00000
23 -6.8137 2.00000
24 -6.5949 2.00000
25 -6.4873 2.00000
26 -6.2178 2.00000
27 -6.0272 2.00000
28 -5.7445 2.00000
29 -2.9337 1.03560
30 0.1743 -0.00000
31 0.2929 -0.00000
32 0.5937 -0.00000
33 0.7943 -0.00000
34 1.1031 -0.00000
35 1.3228 -0.00000
36 1.4545 -0.00000
37 1.5642 -0.00000
38 1.8404 -0.00000
39 1.9965 -0.00000
40 2.1586 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4427 2.00000
3 -24.2656 2.00000
4 -24.2080 2.00000
5 -16.6936 2.00000
6 -16.1174 2.00000
7 -16.0115 2.00000
8 -15.8883 2.00000
9 -12.5839 2.00000
10 -11.3943 2.00000
11 -11.2290 2.00000
12 -11.1808 2.00000
13 -10.3581 2.00000
14 -10.2289 2.00000
15 -10.1118 2.00000
16 -10.0698 2.00000
17 -10.0228 2.00000
18 -9.7882 2.00000
19 -9.6928 2.00000
20 -9.6214 2.00000
21 -7.5846 2.00000
22 -7.1487 2.00000
23 -6.8142 2.00000
24 -6.5951 2.00000
25 -6.4864 2.00000
26 -6.2170 2.00000
27 -6.0282 2.00000
28 -5.7424 2.00000
29 -2.9323 1.02392
30 0.1337 -0.00000
31 0.2421 -0.00000
32 0.6293 -0.00000
33 0.7234 -0.00000
34 1.0785 -0.00000
35 1.4209 -0.00000
36 1.5168 -0.00000
37 1.7371 -0.00000
38 1.7816 -0.00000
39 1.9417 -0.00000
40 2.1423 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4428 2.00000
3 -24.2655 2.00000
4 -24.2080 2.00000
5 -16.6930 2.00000
6 -16.1169 2.00000
7 -16.0116 2.00000
8 -15.8899 2.00000
9 -12.5828 2.00000
10 -11.3930 2.00000
11 -11.2291 2.00000
12 -11.1801 2.00000
13 -10.3610 2.00000
14 -10.2299 2.00000
15 -10.1100 2.00000
16 -10.0686 2.00000
17 -10.0223 2.00000
18 -9.7871 2.00000
19 -9.6962 2.00000
20 -9.6216 2.00000
21 -7.5857 2.00000
22 -7.1446 2.00000
23 -6.8131 2.00000
24 -6.5952 2.00000
25 -6.4911 2.00000
26 -6.2201 2.00000
27 -6.0273 2.00000
28 -5.7443 2.00000
29 -2.9264 0.97401
30 0.2269 -0.00000
31 0.2908 -0.00000
32 0.4859 -0.00000
33 0.6797 -0.00000
34 1.1022 -0.00000
35 1.4126 -0.00000
36 1.6527 -0.00000
37 1.7468 -0.00000
38 1.8210 -0.00000
39 1.9895 -0.00000
40 2.1672 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4424 2.00000
3 -24.2651 2.00000
4 -24.2076 2.00000
5 -16.6928 2.00000
6 -16.1168 2.00000
7 -16.0114 2.00000
8 -15.8897 2.00000
9 -12.5826 2.00000
10 -11.3930 2.00000
11 -11.2286 2.00000
12 -11.1797 2.00000
13 -10.3596 2.00000
14 -10.2287 2.00000
15 -10.1119 2.00000
16 -10.0682 2.00000
17 -10.0217 2.00000
18 -9.7874 2.00000
19 -9.6955 2.00000
20 -9.6213 2.00000
21 -7.5861 2.00000
22 -7.1443 2.00000
23 -6.8134 2.00000
24 -6.5943 2.00000
25 -6.4869 2.00000
26 -6.2162 2.00000
27 -6.0266 2.00000
28 -5.7430 2.00000
29 -2.9326 1.02638
30 0.3984 -0.00000
31 0.4071 -0.00000
32 0.4985 -0.00000
33 0.6989 -0.00000
34 0.9116 -0.00000
35 0.9686 -0.00000
36 1.2123 -0.00000
37 1.3642 -0.00000
38 2.0944 -0.00000
39 2.2577 -0.00000
40 2.3000 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.886 -6.849 0.030 0.101 -0.086 -0.018 -0.042 0.032
-6.849 3.824 0.023 -0.048 0.051 0.001 0.021 -0.018
0.030 0.023 5.789 0.023 0.251 -1.896 -0.018 -0.111
0.101 -0.048 0.023 5.910 0.348 -0.018 -1.941 -0.148
-0.086 0.051 0.251 0.348 5.941 -0.111 -0.148 -1.933
-0.018 0.001 -1.896 -0.018 -0.111 0.645 0.008 0.044
-0.042 0.021 -0.018 -1.941 -0.148 0.008 0.663 0.058
0.032 -0.018 -0.111 -0.148 -1.933 0.044 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.91071 345.31951 619.13356 -177.10165 59.80049 -57.09549
Hartree 1510.86513 1164.04430 1346.21249 -128.18461 34.40713 -53.68355
E(xc) -233.51759 -233.65045 -233.59822 -0.00562 0.12455 0.02572
Local -2956.71596 -2139.84906 -2585.24831 300.89364 -89.12905 112.38677
n-local -115.64554 -119.87885 -117.55934 -1.25823 0.55011 -0.00741
augment 21.72630 22.83286 22.08413 0.33643 -0.36825 -0.08112
Kinetic 928.56626 945.01560 932.95819 5.28604 -5.40122 -1.54056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5631580 -3.9185530 -3.7699760 -0.0339897 -0.0162435 0.0043565
in kB -5.7088110 -6.2782168 -6.0401701 -0.0544576 -0.0260250 0.0069800
external PRESSURE = -6.0090660 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.189E+02 0.190E+01 -.130E+02 -.167E+02 -.853E+00 0.274E+00 -.227E+01 -.107E+01 0.372E-03 0.234E-02 -.155E-02
-.129E+03 -.196E+03 -.436E+02 0.148E+03 0.207E+03 0.690E+02 -.196E+02 -.107E+02 -.254E+02 -.478E-02 -.766E-02 0.120E-01
-.355E+00 0.166E+03 -.188E+03 -.667E+01 -.198E+03 0.195E+03 0.703E+01 0.317E+02 -.678E+01 -.335E-02 0.535E-02 -.403E-02
0.390E+02 0.171E+03 0.176E+03 -.625E+02 -.183E+03 -.197E+03 0.233E+02 0.117E+02 0.209E+02 -.231E-03 -.361E-02 -.196E-01
0.190E+03 0.904E+02 0.138E+03 -.197E+03 -.108E+03 -.168E+03 0.655E+01 0.175E+02 0.300E+02 0.141E-01 -.261E-02 -.198E-02
0.639E+00 -.158E+03 0.158E+03 -.180E+01 0.162E+03 -.163E+03 0.116E+01 -.404E+01 0.560E+01 -.170E-03 0.369E-03 0.247E-02
-.822E+02 -.809E+02 -.186E+03 0.851E+02 0.851E+02 0.191E+03 -.292E+01 -.421E+01 -.490E+01 -.224E-02 -.611E-03 -.113E-02
-.189E+03 0.103E+03 0.501E+02 0.196E+03 -.106E+03 -.501E+02 -.698E+01 0.232E+01 0.351E-01 -.127E-01 0.643E-02 -.650E-02
0.190E+03 -.503E+02 -.843E+02 -.195E+03 0.524E+02 0.883E+02 0.524E+01 -.212E+01 -.398E+01 0.391E-02 0.332E-02 -.129E-02
-.165E+02 -.760E+02 0.709E+01 0.179E+02 0.815E+02 -.611E+01 -.140E+01 -.546E+01 -.974E+00 0.176E-03 0.464E-03 0.174E-03
0.604E+02 -.272E+02 0.422E+02 -.658E+02 0.270E+02 -.437E+02 0.543E+01 0.193E+00 0.147E+01 -.120E-02 -.351E-04 0.222E-04
-.366E+02 -.412E+01 0.690E+02 0.397E+02 0.222E+01 -.733E+02 -.305E+01 0.190E+01 0.427E+01 0.588E-03 -.343E-03 -.803E-03
0.292E+02 -.579E+02 -.445E+02 -.327E+02 0.621E+02 0.459E+02 0.351E+01 -.416E+01 -.135E+01 -.121E-03 -.227E-03 -.263E-03
-.689E+02 -.361E+02 -.120E+02 0.737E+02 0.384E+02 0.102E+02 -.480E+01 -.232E+01 0.185E+01 -.572E-03 0.431E-04 -.156E-03
-.215E+02 0.267E+02 -.696E+02 0.226E+02 -.298E+02 0.744E+02 -.107E+01 0.307E+01 -.469E+01 -.484E-03 0.431E-03 -.135E-03
-.633E+02 -.297E+02 0.319E+02 0.664E+02 0.341E+02 -.336E+02 -.315E+01 -.432E+01 0.177E+01 -.142E-02 0.918E-03 -.794E-03
-.296E+02 0.605E+02 0.469E+02 0.303E+02 -.650E+02 -.505E+02 -.674E+00 0.444E+01 0.358E+01 -.151E-02 0.906E-03 -.890E-03
-.476E+02 0.390E+02 -.483E+02 0.492E+02 -.405E+02 0.535E+02 -.166E+01 0.158E+01 -.518E+01 -.867E-03 0.815E-03 -.113E-03
0.203E+02 -.667E+02 -.350E+02 -.190E+02 0.717E+02 0.371E+02 -.123E+01 -.503E+01 -.205E+01 0.972E-03 0.118E-02 0.308E-03
0.392E+02 0.360E+02 -.589E+02 -.402E+02 -.396E+02 0.631E+02 0.101E+01 0.352E+01 -.428E+01 0.272E-03 -.294E-03 0.923E-03
0.694E+02 -.112E+02 0.262E+02 -.741E+02 0.117E+02 -.293E+02 0.473E+01 -.492E+00 0.310E+01 -.565E-03 0.104E-02 -.108E-02
0.216E+02 0.491E+02 0.109E+02 -.217E+02 -.491E+02 -.109E+02 0.597E-01 -.777E-02 0.290E-01 0.499E-03 0.153E-02 -.115E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.328E+02 -.119E+02 0.924E-13 -.924E-13 -.853E-13 0.118E+02 0.328E+02 0.120E+02 -.932E-02 0.974E-02 -.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10116 6.40948 4.84501 0.019333 -0.076004 -0.029409
5.73180 7.88988 4.51492 0.012590 0.057126 -0.029350
5.49843 6.07964 6.39459 0.005595 -0.001658 0.012974
5.72407 5.24112 3.83302 -0.065150 0.058129 0.047614
3.50241 6.31265 4.53247 -0.024822 0.007886 -0.004602
5.47637 8.63879 3.32043 -0.004102 -0.019998 0.000173
6.06581 6.96007 7.36726 -0.014605 0.002317 -0.037686
7.11716 4.89405 3.85153 0.033487 -0.028008 0.000912
2.47700 6.83505 5.37797 0.014179 -0.021958 0.004141
5.74949 9.68572 3.51114 0.006083 0.001306 0.005349
4.41192 8.59303 3.03929 0.001351 0.002541 -0.007093
6.08151 8.25511 2.48178 -0.004710 0.005979 0.023292
5.36911 7.77306 7.62597 -0.008969 0.004074 -0.001023
7.00432 7.40573 7.00355 0.004072 0.006247 -0.006692
6.27104 6.36777 8.26864 0.006840 -0.021259 0.026551
7.72421 5.74559 3.50804 0.006896 0.010351 -0.006119
7.24728 4.04886 3.16335 0.018103 -0.006109 0.000715
7.43836 4.59431 4.86102 0.000461 -0.004459 -0.005271
2.73655 7.82838 5.78115 -0.004162 0.014267 0.001037
2.28254 6.14754 6.21682 0.005428 0.011623 0.001046
1.56254 6.93113 4.77605 -0.007884 -0.003611 -0.002697
4.81062 3.66068 3.84185 -0.000014 0.001219 0.006139
-----------------------------------------------------------------------------------
total drift: -0.006399 0.025313 0.017959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0781668690 eV
energy without entropy= -116.0217980684 energy(sigma->0) = -116.05937727
d Force = 0.8018950E-04[-0.132E-03, 0.293E-03] d Energy = 0.1103273E-03-0.301E-04
d Force =-0.5367467E+00[-0.533E+00,-0.541E+00] d Ewald =-0.5367455E+00-0.121E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1486059E-04 (-0.1276551E-02)
number of electron 57.0000078 magnetization
augmentation part 3.0702137 magnetization
free energy = -0.116078153302E+03 energy without entropy= -0.116021784858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1834563E-04 (-0.2278214E-04)
number of electron 57.0000078 magnetization
augmentation part 3.0701117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
1.0649
free energy = -0.116078171647E+03 energy without entropy= -0.116021803249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 272( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1173800E-05 (-0.6784522E-06)
number of electron 57.0000078 magnetization
augmentation part 3.0701117 magnetization
free energy = -0.116078170474E+03 energy without entropy= -0.116021802062E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5943 2 -79.7894 3 -79.7775 4 -80.2289 5 -79.7198
6 -58.8651 7 -58.9008 8 -58.9613 9 -58.9213 10 -41.0949
11 -41.1305 12 -41.1411 13 -41.1493 14 -41.1276 15 -41.1569
16 -41.3216 17 -41.2057 18 -41.1941 19 -41.2319 20 -41.1055
21 -41.1798 22 -39.1415
E-fermi : -2.9308 XC(G=0): -2.5345 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4423 2.00000
3 -24.2656 2.00000
4 -24.2077 2.00000
5 -16.6944 2.00000
6 -16.1177 2.00000
7 -16.0100 2.00000
8 -15.8895 2.00000
9 -12.5844 2.00000
10 -11.3939 2.00000
11 -11.2273 2.00000
12 -11.1809 2.00000
13 -10.3593 2.00000
14 -10.2286 2.00000
15 -10.1111 2.00000
16 -10.0696 2.00000
17 -10.0228 2.00000
18 -9.7870 2.00000
19 -9.6937 2.00000
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21 -7.5852 2.00000
22 -7.1477 2.00000
23 -6.8134 2.00000
24 -6.5944 2.00000
25 -6.4892 2.00000
26 -6.2194 2.00000
27 -6.0267 2.00000
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29 -2.9267 0.96538
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33 1.0072 -0.00000
34 1.0614 -0.00000
35 1.1988 -0.00000
36 1.2943 -0.00000
37 1.8494 -0.00000
38 1.8964 -0.00000
39 2.0646 -0.00000
40 2.1194 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4427 2.00000
3 -24.2661 2.00000
4 -24.2082 2.00000
5 -16.6940 2.00000
6 -16.1175 2.00000
7 -16.0103 2.00000
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14 -10.2293 2.00000
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25 -6.4913 2.00000
26 -6.2201 2.00000
27 -6.0267 2.00000
28 -5.7452 2.00000
29 -2.9284 0.97975
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35 1.3855 -0.00000
36 1.4303 -0.00000
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39 1.8438 -0.00000
40 2.1005 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4427 2.00000
3 -24.2660 2.00000
4 -24.2082 2.00000
5 -16.6945 2.00000
6 -16.1180 2.00000
7 -16.0104 2.00000
8 -15.8897 2.00000
9 -12.5848 2.00000
10 -11.3946 2.00000
11 -11.2277 2.00000
12 -11.1812 2.00000
13 -10.3587 2.00000
14 -10.2281 2.00000
15 -10.1141 2.00000
16 -10.0702 2.00000
17 -10.0231 2.00000
18 -9.7883 2.00000
19 -9.6939 2.00000
20 -9.6212 2.00000
21 -7.5866 2.00000
22 -7.1488 2.00000
23 -6.8152 2.00000
24 -6.5953 2.00000
25 -6.4866 2.00000
26 -6.2175 2.00000
27 -6.0277 2.00000
28 -5.7432 2.00000
29 -2.9342 1.02885
30 -0.0864 -0.00000
31 0.3677 -0.00000
32 0.8607 -0.00000
33 0.9382 -0.00000
34 1.1805 -0.00000
35 1.2011 -0.00000
36 1.4561 -0.00000
37 1.5941 -0.00000
38 1.7030 -0.00000
39 2.0164 -0.00000
40 2.2782 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4427 2.00000
3 -24.2660 2.00000
4 -24.2083 2.00000
5 -16.6944 2.00000
6 -16.1175 2.00000
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9 -12.5841 2.00000
10 -11.3942 2.00000
11 -11.2294 2.00000
12 -11.1813 2.00000
13 -10.3596 2.00000
14 -10.2305 2.00000
15 -10.1089 2.00000
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18 -9.7878 2.00000
19 -9.6937 2.00000
20 -9.6213 2.00000
21 -7.5860 2.00000
22 -7.1483 2.00000
23 -6.8147 2.00000
24 -6.5951 2.00000
25 -6.4906 2.00000
26 -6.2196 2.00000
27 -6.0282 2.00000
28 -5.7430 2.00000
29 -2.9268 0.96586
30 -0.0010 -0.00000
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34 1.2216 -0.00000
35 1.3524 -0.00000
36 1.4488 -0.00000
37 1.5026 -0.00000
38 1.7298 -0.00000
39 1.7855 -0.00000
40 2.2046 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4427 2.00000
3 -24.2661 2.00000
4 -24.2082 2.00000
5 -16.6938 2.00000
6 -16.1176 2.00000
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24 -6.5950 2.00000
25 -6.4881 2.00000
26 -6.2171 2.00000
27 -6.0269 2.00000
28 -5.7448 2.00000
29 -2.9351 1.03571
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39 1.9944 -0.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4426 2.00000
3 -24.2661 2.00000
4 -24.2082 2.00000
5 -16.6943 2.00000
6 -16.1176 2.00000
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16 -10.0705 2.00000
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23 -6.8154 2.00000
24 -6.5951 2.00000
25 -6.4872 2.00000
26 -6.2164 2.00000
27 -6.0279 2.00000
28 -5.7427 2.00000
29 -2.9337 1.02404
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4426 2.00000
3 -24.2660 2.00000
4 -24.2082 2.00000
5 -16.6937 2.00000
6 -16.1171 2.00000
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10 -11.3931 2.00000
11 -11.2294 2.00000
12 -11.1805 2.00000
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14 -10.2304 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4423 2.00000
3 -24.2656 2.00000
4 -24.2079 2.00000
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14 -10.2291 2.00000
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19 -9.6961 2.00000
20 -9.6209 2.00000
21 -7.5882 2.00000
22 -7.1441 2.00000
23 -6.8145 2.00000
24 -6.5943 2.00000
25 -6.4877 2.00000
26 -6.2156 2.00000
27 -6.0264 2.00000
28 -5.7432 2.00000
29 -2.9340 1.02650
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32 0.4982 -0.00000
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34 0.9109 -0.00000
35 0.9681 -0.00000
36 1.2118 -0.00000
37 1.3636 -0.00000
38 2.0939 -0.00000
39 2.2577 -0.00000
40 2.2999 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.883 -6.847 0.024 0.099 -0.085 -0.016 -0.041 0.031
-6.847 3.823 0.026 -0.046 0.050 -0.000 0.021 -0.017
0.024 0.026 5.787 0.025 0.247 -1.896 -0.019 -0.110
0.099 -0.046 0.025 5.911 0.346 -0.019 -1.942 -0.148
-0.085 0.050 0.247 0.346 5.940 -0.110 -0.147 -1.932
-0.016 -0.000 -1.896 -0.019 -0.110 0.645 0.009 0.044
-0.041 0.021 -0.019 -1.942 -0.147 0.009 0.663 0.058
0.031 -0.017 -0.110 -0.148 -1.932 0.044 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.90877 345.11823 619.17059 -177.17759 59.83844 -57.06632
Hartree 1510.94812 1163.87600 1346.19934 -128.19291 34.38380 -53.61801
E(xc) -233.51712 -233.64996 -233.59735 -0.00510 0.12438 0.02599
Local -2956.80095 -2139.47425 -2585.23997 300.97256 -89.13728 112.28557
n-local -115.65542 -119.89554 -117.57241 -1.26787 0.55881 -0.01033
augment 21.72924 22.83688 22.08660 0.33688 -0.36872 -0.08120
Kinetic 928.58056 945.04738 932.97409 5.29175 -5.40243 -1.53695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5592693 -3.8937328 -3.7315765 -0.0422833 -0.0029995 -0.0012402
in kB -5.7025806 -6.2384503 -5.9786473 -0.0677453 -0.0048057 -0.0019870
external PRESSURE = -5.9732261 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.188E+02 0.182E+01 -.130E+02 -.167E+02 -.790E+00 0.260E+00 -.224E+01 -.105E+01 -.872E-03 0.491E-03 0.544E-03
-.129E+03 -.196E+03 -.437E+02 0.148E+03 0.206E+03 0.690E+02 -.197E+02 -.107E+02 -.254E+02 -.645E-02 -.881E-02 0.821E-02
-.297E+00 0.166E+03 -.188E+03 -.673E+01 -.198E+03 0.195E+03 0.703E+01 0.317E+02 -.678E+01 -.344E-02 -.236E-02 -.840E-02
0.389E+02 0.171E+03 0.176E+03 -.623E+02 -.183E+03 -.197E+03 0.233E+02 0.117E+02 0.209E+02 0.120E-02 -.669E-02 -.167E-01
0.190E+03 0.903E+02 0.139E+03 -.196E+03 -.108E+03 -.169E+03 0.655E+01 0.174E+02 0.300E+02 0.887E-02 -.816E-02 0.271E-02
0.658E+00 -.158E+03 0.158E+03 -.182E+01 0.162E+03 -.163E+03 0.116E+01 -.404E+01 0.561E+01 0.467E-03 0.119E-02 0.208E-02
-.822E+02 -.809E+02 -.186E+03 0.852E+02 0.851E+02 0.191E+03 -.292E+01 -.422E+01 -.490E+01 -.141E-02 -.185E-02 -.256E-03
-.189E+03 0.103E+03 0.501E+02 0.196E+03 -.106E+03 -.501E+02 -.699E+01 0.233E+01 0.370E-01 -.357E-02 0.295E-02 -.487E-02
0.190E+03 -.502E+02 -.844E+02 -.195E+03 0.523E+02 0.884E+02 0.524E+01 -.211E+01 -.399E+01 0.294E-02 0.184E-02 -.993E-03
-.165E+02 -.760E+02 0.711E+01 0.179E+02 0.815E+02 -.613E+01 -.140E+01 -.546E+01 -.972E+00 -.744E-04 0.287E-03 0.572E-03
0.604E+02 -.272E+02 0.422E+02 -.658E+02 0.270E+02 -.437E+02 0.543E+01 0.192E+00 0.147E+01 -.542E-03 0.123E-03 0.229E-04
-.366E+02 -.410E+01 0.691E+02 0.397E+02 0.220E+01 -.733E+02 -.305E+01 0.190E+01 0.427E+01 0.738E-03 -.179E-04 -.176E-04
0.292E+02 -.580E+02 -.445E+02 -.327E+02 0.621E+02 0.458E+02 0.351E+01 -.417E+01 -.135E+01 -.613E-03 -.436E-03 0.139E-03
-.689E+02 -.361E+02 -.120E+02 0.737E+02 0.384E+02 0.102E+02 -.480E+01 -.232E+01 0.184E+01 -.273E-03 -.756E-04 -.338E-03
-.215E+02 0.267E+02 -.696E+02 0.225E+02 -.298E+02 0.743E+02 -.106E+01 0.307E+01 -.469E+01 -.201E-03 -.332E-03 -.190E-03
-.632E+02 -.297E+02 0.319E+02 0.664E+02 0.341E+02 -.337E+02 -.315E+01 -.432E+01 0.177E+01 -.547E-03 0.331E-03 -.769E-03
-.295E+02 0.605E+02 0.469E+02 0.302E+02 -.650E+02 -.505E+02 -.672E+00 0.444E+01 0.358E+01 -.305E-03 0.616E-03 -.106E-02
-.475E+02 0.389E+02 -.483E+02 0.492E+02 -.405E+02 0.535E+02 -.166E+01 0.158E+01 -.518E+01 -.332E-03 0.232E-03 -.205E-03
0.202E+02 -.666E+02 -.351E+02 -.190E+02 0.717E+02 0.372E+02 -.124E+01 -.503E+01 -.206E+01 0.203E-03 0.674E-03 -.866E-03
0.393E+02 0.361E+02 -.588E+02 -.403E+02 -.396E+02 0.631E+02 0.101E+01 0.353E+01 -.428E+01 0.997E-03 0.363E-03 0.965E-03
0.694E+02 -.113E+02 0.262E+02 -.741E+02 0.118E+02 -.293E+02 0.473E+01 -.500E+00 0.310E+01 -.221E-03 -.374E-03 -.416E-03
0.216E+02 0.491E+02 0.109E+02 -.217E+02 -.491E+02 -.110E+02 0.595E-01 -.799E-02 0.287E-01 0.822E-04 0.309E-03 -.415E-04
-----------------------------------------------------------------------------------------------
-.117E+02 -.328E+02 -.120E+02 0.355E-13 0.355E-13 0.107E-12 0.117E+02 0.328E+02 0.120E+02 -.335E-02 -.197E-01 -.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10118 6.40939 4.84507 0.015772 -0.061074 -0.022776
5.73203 7.89008 4.51462 0.006402 0.041208 -0.018790
5.49847 6.07985 6.39488 0.002517 -0.002454 0.004574
5.72411 5.24131 3.83372 -0.052886 0.042003 0.029165
3.50220 6.31303 4.53236 -0.010917 0.001115 -0.002195
5.47636 8.63859 3.32016 -0.003830 -0.013770 0.003046
6.06593 6.96042 7.36729 -0.011005 -0.001312 -0.031552
7.11757 4.89375 3.85197 0.015704 -0.017043 0.001953
2.47685 6.83486 5.37809 0.017332 -0.011592 0.000176
5.74969 9.68551 3.51051 0.006541 0.003691 0.006264
4.41194 8.59307 3.03945 -0.003197 0.003044 -0.007928
6.08098 8.25487 2.48138 -0.000919 0.004005 0.020122
5.36944 7.77361 7.62575 -0.008800 0.005591 -0.000465
7.00483 7.40556 7.00377 0.001920 0.006800 -0.006379
6.27089 6.36807 8.26893 0.005729 -0.017074 0.023244
7.72432 5.74535 3.50829 0.008594 0.011180 -0.006678
7.24709 4.04850 3.16401 0.018798 -0.008550 -0.002225
7.43842 4.59435 4.86152 0.002333 -0.005074 -0.002272
2.73686 7.82756 5.78259 -0.004152 0.014660 0.001937
2.28132 6.14666 6.21572 0.005792 0.005905 0.009113
1.56285 6.93249 4.77594 -0.011697 -0.003147 -0.005215
4.81039 3.66074 3.83985 -0.000032 0.001886 0.006878
-----------------------------------------------------------------------------------
total drift: -0.009152 0.010960 0.008480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0781704736 eV
energy without entropy= -116.0218020623 energy(sigma->0) = -116.05938100
d Force = 0.1378471E-04[-0.135E-04, 0.411E-04] d Energy = 0.3604649E-05 0.102E-04
d Force = 0.1661906E+00[ 0.167E+00, 0.166E+00] d Ewald = 0.1661905E+00 0.922E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1760853E-03 (-0.5107967E-02)
number of electron 57.0000079 magnetization
augmentation part 3.0696881 magnetization
free energy = -0.116078347733E+03 energy without entropy= -0.116021979325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7197618E-04 (-0.9583115E-04)
number of electron 57.0000079 magnetization
augmentation part 3.0703351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.0243
free energy = -0.116078419709E+03 energy without entropy= -0.116022051264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 273( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7860566E-05 (-0.3082486E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0703351 magnetization
free energy = -0.116078411848E+03 energy without entropy= -0.116022043451E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5948 2 -79.7872 3 -79.7790 4 -80.2356 5 -79.7197
6 -58.8639 7 -58.9002 8 -58.9636 9 -58.9215 10 -41.0914
11 -41.1263 12 -41.1374 13 -41.1448 14 -41.1253 15 -41.1515
16 -41.3197 17 -41.2050 18 -41.1911 19 -41.2297 20 -41.0981
21 -41.1720 22 -39.1436
E-fermi : -2.9317 XC(G=0): -2.5339 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2221 2.00000
2 -24.4455 2.00000
3 -24.2669 2.00000
4 -24.2086 2.00000
5 -16.6937 2.00000
6 -16.1161 2.00000
7 -16.0068 2.00000
8 -15.8874 2.00000
9 -12.5846 2.00000
10 -11.3953 2.00000
11 -11.2281 2.00000
12 -11.1808 2.00000
13 -10.3592 2.00000
14 -10.2279 2.00000
15 -10.1103 2.00000
16 -10.0681 2.00000
17 -10.0221 2.00000
18 -9.7848 2.00000
19 -9.6920 2.00000
20 -9.6183 2.00000
21 -7.5873 2.00000
22 -7.1464 2.00000
23 -6.8150 2.00000
24 -6.5938 2.00000
25 -6.4916 2.00000
26 -6.2172 2.00000
27 -6.0259 2.00000
28 -5.7422 2.00000
29 -2.9276 0.96539
30 -0.2313 -0.00000
31 0.7014 -0.00000
32 0.8659 -0.00000
33 1.0077 -0.00000
34 1.0621 -0.00000
35 1.1988 -0.00000
36 1.2943 -0.00000
37 1.8500 -0.00000
38 1.8965 -0.00000
39 2.0650 -0.00000
40 2.1192 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4459 2.00000
3 -24.2674 2.00000
4 -24.2090 2.00000
5 -16.6932 2.00000
6 -16.1159 2.00000
7 -16.0071 2.00000
8 -15.8892 2.00000
9 -12.5840 2.00000
10 -11.3950 2.00000
11 -11.2285 2.00000
12 -11.1803 2.00000
13 -10.3614 2.00000
14 -10.2286 2.00000
15 -10.1114 2.00000
16 -10.0674 2.00000
17 -10.0219 2.00000
18 -9.7851 2.00000
19 -9.6955 2.00000
20 -9.6189 2.00000
21 -7.5900 2.00000
22 -7.1433 2.00000
23 -6.8158 2.00000
24 -6.5945 2.00000
25 -6.4937 2.00000
26 -6.2179 2.00000
27 -6.0259 2.00000
28 -5.7449 2.00000
29 -2.9293 0.97974
30 0.0043 -0.00000
31 0.2335 -0.00000
32 0.7893 -0.00000
33 1.0874 -0.00000
34 1.3446 -0.00000
35 1.3860 -0.00000
36 1.4312 -0.00000
37 1.6103 -0.00000
38 1.6396 -0.00000
39 1.8437 -0.00000
40 2.0992 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4459 2.00000
3 -24.2673 2.00000
4 -24.2091 2.00000
5 -16.6938 2.00000
6 -16.1164 2.00000
7 -16.0071 2.00000
8 -15.8876 2.00000
9 -12.5850 2.00000
10 -11.3961 2.00000
11 -11.2284 2.00000
12 -11.1811 2.00000
13 -10.3585 2.00000
14 -10.2274 2.00000
15 -10.1133 2.00000
16 -10.0687 2.00000
17 -10.0224 2.00000
18 -9.7861 2.00000
19 -9.6922 2.00000
20 -9.6190 2.00000
21 -7.5887 2.00000
22 -7.1475 2.00000
23 -6.8168 2.00000
24 -6.5948 2.00000
25 -6.4888 2.00000
26 -6.2153 2.00000
27 -6.0268 2.00000
28 -5.7430 2.00000
29 -2.9351 1.02888
30 -0.0851 -0.00000
31 0.3669 -0.00000
32 0.8635 -0.00000
33 0.9388 -0.00000
34 1.1811 -0.00000
35 1.2016 -0.00000
36 1.4559 -0.00000
37 1.5941 -0.00000
38 1.7038 -0.00000
39 2.0166 -0.00000
40 2.2796 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4459 2.00000
3 -24.2674 2.00000
4 -24.2091 2.00000
5 -16.6937 2.00000
6 -16.1159 2.00000
7 -16.0077 2.00000
8 -15.8877 2.00000
9 -12.5843 2.00000
10 -11.3956 2.00000
11 -11.2302 2.00000
12 -11.1812 2.00000
13 -10.3595 2.00000
14 -10.2298 2.00000
15 -10.1081 2.00000
16 -10.0692 2.00000
17 -10.0226 2.00000
18 -9.7856 2.00000
19 -9.6921 2.00000
20 -9.6191 2.00000
21 -7.5880 2.00000
22 -7.1470 2.00000
23 -6.8162 2.00000
24 -6.5946 2.00000
25 -6.4930 2.00000
26 -6.2174 2.00000
27 -6.0273 2.00000
28 -5.7428 2.00000
29 -2.9277 0.96586
30 -0.0003 -0.00000
31 0.1275 -0.00000
32 0.8773 -0.00000
33 1.1740 -0.00000
34 1.2222 -0.00000
35 1.3523 -0.00000
36 1.4489 -0.00000
37 1.5031 -0.00000
38 1.7300 -0.00000
39 1.7862 -0.00000
40 2.2049 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2224 2.00000
2 -24.4459 2.00000
3 -24.2674 2.00000
4 -24.2090 2.00000
5 -16.6931 2.00000
6 -16.1161 2.00000
7 -16.0071 2.00000
8 -15.8892 2.00000
9 -12.5840 2.00000
10 -11.3953 2.00000
11 -11.2284 2.00000
12 -11.1802 2.00000
13 -10.3602 2.00000
14 -10.2275 2.00000
15 -10.1137 2.00000
16 -10.0674 2.00000
17 -10.0217 2.00000
18 -9.7857 2.00000
19 -9.6953 2.00000
20 -9.6190 2.00000
21 -7.5906 2.00000
22 -7.1438 2.00000
23 -6.8164 2.00000
24 -6.5944 2.00000
25 -6.4904 2.00000
26 -6.2150 2.00000
27 -6.0260 2.00000
28 -5.7445 2.00000
29 -2.9359 1.03570
30 0.1751 -0.00000
31 0.2939 -0.00000
32 0.5930 -0.00000
33 0.7952 -0.00000
34 1.1031 -0.00000
35 1.3238 -0.00000
36 1.4548 -0.00000
37 1.5641 -0.00000
38 1.8421 -0.00000
39 1.9950 -0.00000
40 2.1579 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4458 2.00000
3 -24.2674 2.00000
4 -24.2091 2.00000
5 -16.6936 2.00000
6 -16.1160 2.00000
7 -16.0077 2.00000
8 -15.8877 2.00000
9 -12.5844 2.00000
10 -11.3959 2.00000
11 -11.2300 2.00000
12 -11.1811 2.00000
13 -10.3582 2.00000
14 -10.2287 2.00000
15 -10.1107 2.00000
16 -10.0690 2.00000
17 -10.0225 2.00000
18 -9.7865 2.00000
19 -9.6918 2.00000
20 -9.6189 2.00000
21 -7.5889 2.00000
22 -7.1471 2.00000
23 -6.8170 2.00000
24 -6.5946 2.00000
25 -6.4894 2.00000
26 -6.2142 2.00000
27 -6.0271 2.00000
28 -5.7425 2.00000
29 -2.9346 1.02406
30 0.1346 -0.00000
31 0.2443 -0.00000
32 0.6261 -0.00000
33 0.7227 -0.00000
34 1.0806 -0.00000
35 1.4214 -0.00000
36 1.5178 -0.00000
37 1.7383 -0.00000
38 1.7816 -0.00000
39 1.9410 -0.00000
40 2.1421 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2225 2.00000
2 -24.4458 2.00000
3 -24.2673 2.00000
4 -24.2091 2.00000
5 -16.6930 2.00000
6 -16.1155 2.00000
7 -16.0078 2.00000
8 -15.8892 2.00000
9 -12.5833 2.00000
10 -11.3946 2.00000
11 -11.2302 2.00000
12 -11.1804 2.00000
13 -10.3611 2.00000
14 -10.2297 2.00000
15 -10.1089 2.00000
16 -10.0679 2.00000
17 -10.0219 2.00000
18 -9.7854 2.00000
19 -9.6952 2.00000
20 -9.6190 2.00000
21 -7.5899 2.00000
22 -7.1430 2.00000
23 -6.8157 2.00000
24 -6.5946 2.00000
25 -6.4942 2.00000
26 -6.2173 2.00000
27 -6.0262 2.00000
28 -5.7444 2.00000
29 -2.9286 0.97388
30 0.2262 -0.00000
31 0.2920 -0.00000
32 0.4866 -0.00000
33 0.6817 -0.00000
34 1.1025 -0.00000
35 1.4124 -0.00000
36 1.6529 -0.00000
37 1.7458 -0.00000
38 1.8193 -0.00000
39 1.9902 -0.00000
40 2.1679 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2221 2.00000
2 -24.4455 2.00000
3 -24.2670 2.00000
4 -24.2087 2.00000
5 -16.6927 2.00000
6 -16.1155 2.00000
7 -16.0076 2.00000
8 -15.8891 2.00000
9 -12.5831 2.00000
10 -11.3945 2.00000
11 -11.2297 2.00000
12 -11.1800 2.00000
13 -10.3596 2.00000
14 -10.2285 2.00000
15 -10.1108 2.00000
16 -10.0674 2.00000
17 -10.0214 2.00000
18 -9.7857 2.00000
19 -9.6945 2.00000
20 -9.6187 2.00000
21 -7.5903 2.00000
22 -7.1427 2.00000
23 -6.8161 2.00000
24 -6.5938 2.00000
25 -6.4900 2.00000
26 -6.2134 2.00000
27 -6.0255 2.00000
28 -5.7430 2.00000
29 -2.9349 1.02649
30 0.3984 -0.00000
31 0.4089 -0.00000
32 0.4994 -0.00000
33 0.6991 -0.00000
34 0.9106 -0.00000
35 0.9697 -0.00000
36 1.2118 -0.00000
37 1.3639 -0.00000
38 2.0939 -0.00000
39 2.2576 -0.00000
40 2.3006 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.000 -0.010 -0.004 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.000 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.889 -6.850 0.012 0.095 -0.086 -0.011 -0.040 0.032
-6.850 3.825 0.033 -0.045 0.051 -0.003 0.020 -0.018
0.012 0.033 5.788 0.033 0.243 -1.896 -0.021 -0.108
0.095 -0.045 0.033 5.917 0.344 -0.021 -1.944 -0.147
-0.086 0.051 0.243 0.344 5.940 -0.108 -0.147 -1.932
-0.011 -0.003 -1.896 -0.021 -0.108 0.645 0.010 0.043
-0.040 0.020 -0.021 -1.944 -0.147 0.010 0.664 0.058
0.032 -0.018 -0.108 -0.147 -1.932 0.043 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.52246 345.64716 619.35176 -177.29128 60.13291 -57.28641
Hartree 1510.73722 1164.35924 1346.26423 -128.16083 34.41724 -53.75884
E(xc) -233.51230 -233.64360 -233.59209 -0.00516 0.12370 0.02585
Local -2956.23005 -2140.48823 -2585.47444 301.02645 -89.42776 112.63302
n-local -115.63482 -119.87414 -117.54496 -1.27801 0.57331 -0.01553
augment 21.73303 22.83750 22.08770 0.33837 -0.37043 -0.08043
Kinetic 928.55054 944.98630 932.92491 5.31535 -5.43487 -1.53368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5863983 -3.9282411 -3.7353654 -0.0551089 0.0140920 -0.0160139
in kB -5.7460461 -6.2937388 -5.9847178 -0.0882942 0.0225779 -0.0256570
external PRESSURE = -6.0081676 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.126E+02 0.188E+02 0.184E+01 -.129E+02 -.166E+02 -.813E+00 0.273E+00 -.220E+01 -.104E+01 0.373E-02 0.116E-02 -.120E-02
-.129E+03 -.196E+03 -.438E+02 0.148E+03 0.206E+03 0.692E+02 -.196E+02 -.107E+02 -.254E+02 0.995E-02 -.117E-01 -.896E-02
-.401E+00 0.166E+03 -.188E+03 -.665E+01 -.198E+03 0.195E+03 0.704E+01 0.317E+02 -.678E+01 0.689E-02 0.697E-02 0.124E-01
0.388E+02 0.171E+03 0.176E+03 -.622E+02 -.183E+03 -.197E+03 0.233E+02 0.118E+02 0.210E+02 0.323E-01 -.131E-01 0.132E-01
0.190E+03 0.904E+02 0.138E+03 -.197E+03 -.108E+03 -.168E+03 0.656E+01 0.175E+02 0.300E+02 -.113E-01 0.181E-01 -.671E-02
0.700E+00 -.158E+03 0.158E+03 -.186E+01 0.162E+03 -.164E+03 0.116E+01 -.403E+01 0.561E+01 -.157E-02 -.244E-02 -.694E-02
-.823E+02 -.809E+02 -.186E+03 0.852E+02 0.851E+02 0.191E+03 -.292E+01 -.422E+01 -.489E+01 0.475E-02 0.353E-02 0.532E-02
-.189E+03 0.103E+03 0.501E+02 0.196E+03 -.106E+03 -.502E+02 -.699E+01 0.233E+01 0.269E-01 0.511E-02 -.369E-02 0.756E-02
0.190E+03 -.503E+02 -.844E+02 -.195E+03 0.525E+02 0.884E+02 0.524E+01 -.212E+01 -.399E+01 -.774E-02 -.215E-02 0.643E-03
-.165E+02 -.760E+02 0.707E+01 0.179E+02 0.814E+02 -.609E+01 -.140E+01 -.545E+01 -.975E+00 0.236E-03 -.707E-03 -.192E-02
0.604E+02 -.272E+02 0.423E+02 -.658E+02 0.270E+02 -.437E+02 0.543E+01 0.193E+00 0.147E+01 0.101E-02 -.475E-03 -.458E-03
-.367E+02 -.414E+01 0.690E+02 0.397E+02 0.224E+01 -.733E+02 -.305E+01 0.190E+01 0.427E+01 -.124E-02 -.462E-03 -.777E-03
0.292E+02 -.579E+02 -.445E+02 -.327E+02 0.621E+02 0.459E+02 0.351E+01 -.416E+01 -.135E+01 0.196E-02 0.461E-03 0.385E-03
-.689E+02 -.361E+02 -.120E+02 0.737E+02 0.385E+02 0.102E+02 -.480E+01 -.233E+01 0.184E+01 0.451E-03 -.223E-03 0.131E-02
-.215E+02 0.267E+02 -.696E+02 0.226E+02 -.297E+02 0.743E+02 -.107E+01 0.306E+01 -.468E+01 0.214E-03 0.176E-02 -.931E-04
-.632E+02 -.297E+02 0.319E+02 0.664E+02 0.341E+02 -.336E+02 -.315E+01 -.432E+01 0.176E+01 0.122E-03 -.183E-02 0.196E-02
-.296E+02 0.605E+02 0.469E+02 0.303E+02 -.649E+02 -.505E+02 -.680E+00 0.443E+01 0.358E+01 -.137E-04 0.846E-04 0.274E-02
-.476E+02 0.390E+02 -.483E+02 0.492E+02 -.405E+02 0.535E+02 -.167E+01 0.158E+01 -.518E+01 0.237E-03 0.427E-03 -.107E-02
0.203E+02 -.667E+02 -.350E+02 -.191E+02 0.717E+02 0.370E+02 -.123E+01 -.503E+01 -.205E+01 -.739E-03 -.207E-02 0.166E-02
0.392E+02 0.360E+02 -.589E+02 -.402E+02 -.395E+02 0.632E+02 0.100E+01 0.351E+01 -.428E+01 -.229E-02 -.436E-03 -.249E-02
0.694E+02 -.111E+02 0.261E+02 -.741E+02 0.116E+02 -.292E+02 0.473E+01 -.483E+00 0.309E+01 0.925E-03 0.125E-02 0.802E-03
0.216E+02 0.491E+02 0.108E+02 -.216E+02 -.491E+02 -.109E+02 0.596E-01 -.762E-02 0.293E-01 0.581E-03 -.119E-03 -.102E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.329E+02 -.120E+02 -.355E-14 0.995E-13 -.169E-12 0.117E+02 0.329E+02 0.120E+02 0.436E-01 -.560E-02 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10139 6.40860 4.84458 0.009061 -0.029438 -0.012985
5.73165 7.89031 4.51493 0.002073 0.021698 -0.008292
5.49843 6.07937 6.39435 0.003271 -0.006751 0.003859
5.72318 5.24159 3.83274 -0.024654 0.024583 0.021371
3.50246 6.31227 4.53255 -0.016371 0.003947 -0.003922
5.47632 8.63877 3.32078 -0.004229 -0.000153 -0.001772
6.06550 6.95969 7.36671 -0.010256 0.000541 -0.010264
7.11697 4.89409 3.85109 0.027203 -0.013704 -0.010630
2.47744 6.83507 5.37785 -0.003267 -0.015968 0.006314
5.74938 9.68601 3.51192 0.002539 -0.005870 0.001777
4.41185 8.59304 3.03899 0.005131 0.003106 -0.005527
6.08206 8.25544 2.48254 -0.003373 0.006240 0.018294
5.36862 7.77257 7.62620 -0.006835 -0.000473 -0.003833
7.00382 7.40602 7.00322 0.003739 0.005079 -0.007198
6.27129 6.36717 8.26870 0.003450 -0.010460 0.009021
7.72423 5.74602 3.50767 -0.002477 0.003605 -0.002182
7.24779 4.04910 3.16260 0.010742 -0.002365 0.002270
7.43834 4.59420 4.86045 -0.002957 -0.003546 -0.003150
2.73616 7.82950 5.77964 -0.003444 0.008703 -0.002499
2.28393 6.14857 6.21815 0.006521 0.016396 -0.004199
1.56201 6.92962 4.77608 0.005463 -0.005069 0.007238
4.81087 3.66064 3.84411 -0.001328 -0.000102 0.006309
-----------------------------------------------------------------------------------
total drift: -0.010117 0.015914 0.008957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0784118483 eV
energy without entropy= -116.0220434507 energy(sigma->0) = -116.05962238
d Force = 0.2419828E-03[ 0.176E-03, 0.308E-03] d Energy = 0.2413747E-03 0.608E-06
d Force =-0.3237897E+00[-0.322E+00,-0.326E+00] d Ewald =-0.3237889E+00-0.754E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000241 1 .order -0.000242 -0.000308 -0.000176
(g-gl).g = 0.932E-03 g.g = 0.842E-03 gl.gl = 0.786E-03
g(Force) = 0.842E-03 g(Stress)= 0.000E+00 ortho = 0.711E-04
gamma = 1.18680
trial = 0.33209
opt step = 0.77764 (harmonic = 0.77764) maximal distance =0.00998254
next E = -116.078531 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3662138E-05 (-0.9014956E-02)
number of electron 57.0000079 magnetization
augmentation part 3.0692201 magnetization
free energy = -0.116078423371E+03 energy without entropy= -0.116022055005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1066759E-03 (-0.1615499E-03)
number of electron 57.0000079 magnetization
augmentation part 3.0701849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
1.0945
free energy = -0.116078530047E+03 energy without entropy= -0.116022161615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 274( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9501584E-05 (-0.5578920E-05)
number of electron 57.0000079 magnetization
augmentation part 3.0701849 magnetization
free energy = -0.116078520545E+03 energy without entropy= -0.116022152188E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5942 2 -79.7843 3 -79.7807 4 -80.2440 5 -79.7191
6 -58.8629 7 -58.9003 8 -58.9690 9 -58.9231 10 -41.0852
11 -41.1215 12 -41.1344 13 -41.1399 14 -41.1240 15 -41.1442
16 -41.3174 17 -41.2048 18 -41.1930 19 -41.2255 20 -41.0898
21 -41.1630 22 -39.1461
E-fermi : -2.9330 XC(G=0): -2.5321 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2262 2.00000
2 -24.4502 2.00000
3 -24.2685 2.00000
4 -24.2095 2.00000
5 -16.6930 2.00000
6 -16.1145 2.00000
7 -16.0026 2.00000
8 -15.8854 2.00000
9 -12.5855 2.00000
10 -11.3976 2.00000
11 -11.2293 2.00000
12 -11.1810 2.00000
13 -10.3598 2.00000
14 -10.2274 2.00000
15 -10.1091 2.00000
16 -10.0665 2.00000
17 -10.0216 2.00000
18 -9.7822 2.00000
19 -9.6900 2.00000
20 -9.6155 2.00000
21 -7.5904 2.00000
22 -7.1446 2.00000
23 -6.8175 2.00000
24 -6.5931 2.00000
25 -6.4949 2.00000
26 -6.2142 2.00000
27 -6.0246 2.00000
28 -5.7419 2.00000
29 -2.9290 0.96539
30 -0.2302 -0.00000
31 0.7039 -0.00000
32 0.8669 -0.00000
33 1.0092 -0.00000
34 1.0629 -0.00000
35 1.1981 -0.00000
36 1.2948 -0.00000
37 1.8508 -0.00000
38 1.8976 -0.00000
39 2.0656 -0.00000
40 2.1194 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2267 2.00000
2 -24.4506 2.00000
3 -24.2690 2.00000
4 -24.2100 2.00000
5 -16.6926 2.00000
6 -16.1143 2.00000
7 -16.0029 2.00000
8 -15.8871 2.00000
9 -12.5848 2.00000
10 -11.3972 2.00000
11 -11.2297 2.00000
12 -11.1805 2.00000
13 -10.3620 2.00000
14 -10.2280 2.00000
15 -10.1103 2.00000
16 -10.0658 2.00000
17 -10.0214 2.00000
18 -9.7825 2.00000
19 -9.6935 2.00000
20 -9.6160 2.00000
21 -7.5932 2.00000
22 -7.1415 2.00000
23 -6.8182 2.00000
24 -6.5938 2.00000
25 -6.4970 2.00000
26 -6.2150 2.00000
27 -6.0246 2.00000
28 -5.7446 2.00000
29 -2.9306 0.97972
30 0.0045 -0.00000
31 0.2357 -0.00000
32 0.7928 -0.00000
33 1.0872 -0.00000
34 1.3441 -0.00000
35 1.3868 -0.00000
36 1.4322 -0.00000
37 1.6125 -0.00000
38 1.6405 -0.00000
39 1.8452 -0.00000
40 2.0972 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2267 2.00000
2 -24.4506 2.00000
3 -24.2689 2.00000
4 -24.2100 2.00000
5 -16.6932 2.00000
6 -16.1148 2.00000
7 -16.0029 2.00000
8 -15.8855 2.00000
9 -12.5859 2.00000
10 -11.3983 2.00000
11 -11.2296 2.00000
12 -11.1814 2.00000
13 -10.3591 2.00000
14 -10.2269 2.00000
15 -10.1122 2.00000
16 -10.0671 2.00000
17 -10.0219 2.00000
18 -9.7835 2.00000
19 -9.6903 2.00000
20 -9.6161 2.00000
21 -7.5919 2.00000
22 -7.1457 2.00000
23 -6.8194 2.00000
24 -6.5940 2.00000
25 -6.4920 2.00000
26 -6.2123 2.00000
27 -6.0256 2.00000
28 -5.7427 2.00000
29 -2.9365 1.02891
30 -0.0835 -0.00000
31 0.3665 -0.00000
32 0.8672 -0.00000
33 0.9398 -0.00000
34 1.1817 -0.00000
35 1.2021 -0.00000
36 1.4563 -0.00000
37 1.5943 -0.00000
38 1.7046 -0.00000
39 2.0173 -0.00000
40 2.2813 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2266 2.00000
2 -24.4506 2.00000
3 -24.2689 2.00000
4 -24.2100 2.00000
5 -16.6931 2.00000
6 -16.1143 2.00000
7 -16.0035 2.00000
8 -15.8856 2.00000
9 -12.5852 2.00000
10 -11.3978 2.00000
11 -11.2314 2.00000
12 -11.1814 2.00000
13 -10.3601 2.00000
14 -10.2293 2.00000
15 -10.1070 2.00000
16 -10.0675 2.00000
17 -10.0221 2.00000
18 -9.7830 2.00000
19 -9.6901 2.00000
20 -9.6162 2.00000
21 -7.5912 2.00000
22 -7.1452 2.00000
23 -6.8187 2.00000
24 -6.5938 2.00000
25 -6.4963 2.00000
26 -6.2144 2.00000
27 -6.0261 2.00000
28 -5.7425 2.00000
29 -2.9290 0.96585
30 0.0010 -0.00000
31 0.1286 -0.00000
32 0.8792 -0.00000
33 1.1746 -0.00000
34 1.2231 -0.00000
35 1.3518 -0.00000
36 1.4499 -0.00000
37 1.5038 -0.00000
38 1.7319 -0.00000
39 1.7871 -0.00000
40 2.2057 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2266 2.00000
2 -24.4506 2.00000
3 -24.2690 2.00000
4 -24.2100 2.00000
5 -16.6925 2.00000
6 -16.1144 2.00000
7 -16.0029 2.00000
8 -15.8871 2.00000
9 -12.5849 2.00000
10 -11.3975 2.00000
11 -11.2295 2.00000
12 -11.1804 2.00000
13 -10.3608 2.00000
14 -10.2269 2.00000
15 -10.1126 2.00000
16 -10.0658 2.00000
17 -10.0212 2.00000
18 -9.7831 2.00000
19 -9.6934 2.00000
20 -9.6161 2.00000
21 -7.5938 2.00000
22 -7.1420 2.00000
23 -6.8189 2.00000
24 -6.5937 2.00000
25 -6.4937 2.00000
26 -6.2120 2.00000
27 -6.0248 2.00000
28 -5.7442 2.00000
29 -2.9373 1.03569
30 0.1757 -0.00000
31 0.2952 -0.00000
32 0.5937 -0.00000
33 0.7977 -0.00000
34 1.1045 -0.00000
35 1.3256 -0.00000
36 1.4553 -0.00000
37 1.5634 -0.00000
38 1.8438 -0.00000
39 1.9982 -0.00000
40 2.1574 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2266 2.00000
2 -24.4505 2.00000
3 -24.2690 2.00000
4 -24.2100 2.00000
5 -16.6930 2.00000
6 -16.1144 2.00000
7 -16.0035 2.00000
8 -15.8856 2.00000
9 -12.5853 2.00000
10 -11.3981 2.00000
11 -11.2312 2.00000
12 -11.1813 2.00000
13 -10.3588 2.00000
14 -10.2282 2.00000
15 -10.1096 2.00000
16 -10.0674 2.00000
17 -10.0220 2.00000
18 -9.7839 2.00000
19 -9.6899 2.00000
20 -9.6160 2.00000
21 -7.5920 2.00000
22 -7.1453 2.00000
23 -6.8195 2.00000
24 -6.5938 2.00000
25 -6.4926 2.00000
26 -6.2112 2.00000
27 -6.0258 2.00000
28 -5.7422 2.00000
29 -2.9359 1.02408
30 0.1361 -0.00000
31 0.2466 -0.00000
32 0.6248 -0.00000
33 0.7217 -0.00000
34 1.0841 -0.00000
35 1.4215 -0.00000
36 1.5196 -0.00000
37 1.7409 -0.00000
38 1.7823 -0.00000
39 1.9413 -0.00000
40 2.1430 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2267 2.00000
2 -24.4505 2.00000
3 -24.2689 2.00000
4 -24.2100 2.00000
5 -16.6924 2.00000
6 -16.1139 2.00000
7 -16.0036 2.00000
8 -15.8872 2.00000
9 -12.5842 2.00000
10 -11.3968 2.00000
11 -11.2314 2.00000
12 -11.1806 2.00000
13 -10.3617 2.00000
14 -10.2292 2.00000
15 -10.1078 2.00000
16 -10.0663 2.00000
17 -10.0214 2.00000
18 -9.7828 2.00000
19 -9.6932 2.00000
20 -9.6161 2.00000
21 -7.5931 2.00000
22 -7.1412 2.00000
23 -6.8181 2.00000
24 -6.5939 2.00000
25 -6.4976 2.00000
26 -6.2143 2.00000
27 -6.0250 2.00000
28 -5.7440 2.00000
29 -2.9300 0.97385
30 0.2255 -0.00000
31 0.2939 -0.00000
32 0.4891 -0.00000
33 0.6845 -0.00000
34 1.1032 -0.00000
35 1.4122 -0.00000
36 1.6537 -0.00000
37 1.7437 -0.00000
38 1.8192 -0.00000
39 1.9913 -0.00000
40 2.1703 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4502 2.00000
3 -24.2685 2.00000
4 -24.2096 2.00000
5 -16.6921 2.00000
6 -16.1139 2.00000
7 -16.0034 2.00000
8 -15.8870 2.00000
9 -12.5840 2.00000
10 -11.3967 2.00000
11 -11.2308 2.00000
12 -11.1802 2.00000
13 -10.3602 2.00000
14 -10.2279 2.00000
15 -10.1097 2.00000
16 -10.0658 2.00000
17 -10.0209 2.00000
18 -9.7831 2.00000
19 -9.6926 2.00000
20 -9.6158 2.00000
21 -7.5935 2.00000
22 -7.1409 2.00000
23 -6.8186 2.00000
24 -6.5931 2.00000
25 -6.4932 2.00000
26 -6.2104 2.00000
27 -6.0243 2.00000
28 -5.7427 2.00000
29 -2.9362 1.02649
30 0.3979 -0.00000
31 0.4111 -0.00000
32 0.5009 -0.00000
33 0.7004 -0.00000
34 0.9107 -0.00000
35 0.9722 -0.00000
36 1.2125 -0.00000
37 1.3659 -0.00000
38 2.0935 -0.00000
39 2.2575 -0.00000
40 2.3014 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.002 0.001 -0.010 -0.004 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.006 0.001
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.347 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.004 -0.006 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.900 -6.857 -0.003 0.092 -0.089 -0.005 -0.039 0.033
-6.857 3.829 0.042 -0.043 0.053 -0.006 0.019 -0.018
-0.003 0.042 5.789 0.043 0.237 -1.897 -0.025 -0.106
0.092 -0.043 0.043 5.926 0.342 -0.025 -1.948 -0.146
-0.089 0.053 0.237 0.342 5.942 -0.106 -0.146 -1.933
-0.005 -0.006 -1.897 -0.025 -0.106 0.645 0.011 0.042
-0.039 0.019 -0.025 -1.948 -0.146 0.011 0.665 0.058
0.033 -0.018 -0.106 -0.146 -1.933 0.042 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 828.00020 346.35373 619.59636 -177.44391 60.52662 -57.58073
Hartree 1510.45392 1164.98377 1346.33862 -128.12295 34.45597 -53.94418
E(xc) -233.50386 -233.63323 -233.58295 -0.00515 0.12261 0.02569
Local -2955.46884 -2141.83566 -2585.78572 301.10407 -89.80734 113.09577
n-local -115.60603 -119.84386 -117.50535 -1.29419 0.59472 -0.02176
augment 21.73591 22.83617 22.08706 0.34033 -0.37268 -0.07927
Kinetic 928.50809 944.90655 932.85388 5.34875 -5.47731 -1.52997
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6330711 -3.9849921 -3.7505633 -0.0730640 0.0425918 -0.0344509
in kB -5.8208241 -6.3846640 -6.0090676 -0.1170614 0.0682396 -0.0551965
external PRESSURE = -6.0715186 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.186E+02 0.187E+01 -.127E+02 -.165E+02 -.843E+00 0.286E+00 -.213E+01 -.103E+01 0.472E-02 0.651E-03 -.172E-02
-.128E+03 -.196E+03 -.440E+02 0.148E+03 0.206E+03 0.695E+02 -.196E+02 -.106E+02 -.255E+02 0.121E-01 -.155E-01 -.102E-01
-.530E+00 0.167E+03 -.188E+03 -.654E+01 -.198E+03 0.195E+03 0.706E+01 0.317E+02 -.677E+01 0.849E-02 0.687E-02 0.131E-01
0.387E+02 0.171E+03 0.177E+03 -.620E+02 -.183E+03 -.198E+03 0.233E+02 0.118E+02 0.210E+02 0.366E-01 -.167E-01 0.114E-01
0.190E+03 0.905E+02 0.138E+03 -.197E+03 -.108E+03 -.168E+03 0.656E+01 0.175E+02 0.300E+02 -.105E-01 0.189E-01 -.899E-02
0.752E+00 -.158E+03 0.158E+03 -.191E+01 0.162E+03 -.164E+03 0.116E+01 -.402E+01 0.560E+01 -.129E-02 -.330E-02 -.747E-02
-.823E+02 -.808E+02 -.186E+03 0.852E+02 0.851E+02 0.191E+03 -.293E+01 -.422E+01 -.488E+01 0.560E-02 0.299E-02 0.571E-02
-.189E+03 0.103E+03 0.502E+02 0.196E+03 -.106E+03 -.503E+02 -.698E+01 0.233E+01 0.174E-01 0.693E-02 -.487E-02 0.761E-02
0.190E+03 -.505E+02 -.844E+02 -.196E+03 0.526E+02 0.884E+02 0.522E+01 -.214E+01 -.398E+01 -.862E-02 -.312E-02 0.222E-03
-.165E+02 -.760E+02 0.702E+01 0.178E+02 0.814E+02 -.604E+01 -.139E+01 -.544E+01 -.979E+00 0.456E-03 -.693E-03 -.230E-02
0.603E+02 -.272E+02 0.423E+02 -.657E+02 0.270E+02 -.438E+02 0.542E+01 0.194E+00 0.148E+01 0.112E-02 -.663E-03 -.451E-03
-.368E+02 -.419E+01 0.690E+02 0.398E+02 0.230E+01 -.732E+02 -.306E+01 0.190E+01 0.426E+01 -.134E-02 -.825E-03 -.974E-03
0.292E+02 -.578E+02 -.446E+02 -.327E+02 0.620E+02 0.460E+02 0.351E+01 -.415E+01 -.136E+01 0.244E-02 0.430E-03 0.336E-03
-.689E+02 -.362E+02 -.120E+02 0.737E+02 0.386E+02 0.102E+02 -.480E+01 -.234E+01 0.184E+01 0.618E-03 -.511E-03 0.145E-02
-.215E+02 0.267E+02 -.696E+02 0.226E+02 -.297E+02 0.742E+02 -.107E+01 0.305E+01 -.467E+01 0.211E-03 0.191E-02 -.148E-03
-.632E+02 -.297E+02 0.318E+02 0.663E+02 0.340E+02 -.336E+02 -.314E+01 -.431E+01 0.176E+01 0.257E-03 -.237E-02 0.221E-02
-.296E+02 0.604E+02 0.469E+02 0.303E+02 -.648E+02 -.505E+02 -.690E+00 0.443E+01 0.358E+01 -.417E-04 -.245E-04 0.315E-02
-.476E+02 0.390E+02 -.482E+02 0.492E+02 -.406E+02 0.534E+02 -.167E+01 0.159E+01 -.517E+01 0.484E-03 0.400E-03 -.122E-02
0.204E+02 -.668E+02 -.347E+02 -.192E+02 0.718E+02 0.367E+02 -.122E+01 -.504E+01 -.203E+01 -.711E-03 -.249E-02 0.221E-02
0.391E+02 0.358E+02 -.591E+02 -.401E+02 -.392E+02 0.633E+02 0.982E+00 0.349E+01 -.429E+01 -.291E-02 -.104E-02 -.302E-02
0.694E+02 -.109E+02 0.260E+02 -.741E+02 0.113E+02 -.291E+02 0.472E+01 -.461E+00 0.308E+01 0.882E-03 0.162E-02 0.645E-03
0.216E+02 0.492E+02 0.107E+02 -.216E+02 -.492E+02 -.107E+02 0.597E-01 -.705E-02 0.298E-01 0.761E-03 -.859E-04 -.161E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.330E+02 -.120E+02 0.174E-12 -.149E-12 0.409E-13 0.118E+02 0.330E+02 0.120E+02 0.563E-01 -.184E-01 0.994E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10168 6.40754 4.84392 -0.000379 0.015518 0.000433
5.73114 7.89062 4.51535 -0.004142 -0.004701 0.005337
5.49839 6.07871 6.39363 0.004046 -0.014851 0.003579
5.72192 5.24198 3.83142 0.011984 -0.000235 0.008276
3.50280 6.31124 4.53281 -0.025714 0.007238 -0.006730
5.47627 8.63901 3.32162 -0.006340 0.017061 -0.010602
6.06493 6.95871 7.36594 -0.008642 0.004937 0.018817
7.11617 4.89454 3.84991 0.045140 -0.007932 -0.024712
2.47824 6.83536 5.37754 -0.029959 -0.023869 0.015237
5.74897 9.68668 3.51381 -0.003312 -0.019452 -0.004650
4.41172 8.59301 3.03838 0.018132 0.003239 -0.001977
6.08352 8.25619 2.48409 -0.007634 0.009863 0.017010
5.36753 7.77116 7.62681 -0.003579 -0.008657 -0.008184
7.00247 7.40663 7.00249 0.005816 0.003190 -0.007820
6.27183 6.36597 8.26840 0.000549 -0.000919 -0.010038
7.72411 5.74692 3.50684 -0.017373 -0.007386 0.004532
7.24874 4.04991 3.16069 0.000050 0.006640 0.009531
7.43824 4.59399 4.85902 -0.010659 -0.000960 -0.006024
2.73522 7.83210 5.77567 -0.003460 -0.000887 -0.009047
2.28743 6.15112 6.22142 0.007816 0.032679 -0.024287
1.56087 6.92576 4.77626 0.030662 -0.007919 0.025471
4.81152 3.66049 3.84983 -0.003003 -0.002598 0.005847
-----------------------------------------------------------------------------------
total drift: -0.009894 0.019558 0.009352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0785205453 eV
energy without entropy= -116.0221521878 energy(sigma->0) = -116.05973109
d Force = 0.1131622E-03[-0.102E-04, 0.237E-03] d Energy = 0.1086970E-03 0.447E-05
d Force =-0.4289325E+00[-0.426E+00,-0.432E+00] d Ewald =-0.4289307E+00-0.179E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1162458E-03 (-0.5766360E-02)
number of electron 57.0000080 magnetization
augmentation part 3.0694656 magnetization
free energy = -0.116078646293E+03 energy without entropy= -0.116022277403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6354228E-04 (-0.9233374E-04)
number of electron 57.0000080 magnetization
augmentation part 3.0697440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
1.3643
free energy = -0.116078709835E+03 energy without entropy= -0.116022340928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 275( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.2940647E-05 (-0.4003522E-05)
number of electron 57.0000080 magnetization
augmentation part 3.0697440 magnetization
free energy = -0.116078706894E+03 energy without entropy= -0.116022338044E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5924 2 -79.7831 3 -79.7800 4 -80.2473 5 -79.7154
6 -58.8617 7 -58.9004 8 -58.9732 9 -58.9209 10 -41.0868
11 -41.1233 12 -41.1368 13 -41.1407 14 -41.1198 15 -41.1424
16 -41.3261 17 -41.2144 18 -41.1975 19 -41.2167 20 -41.0970
21 -41.1656 22 -39.1476
E-fermi : -2.9339 XC(G=0): -2.5320 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2249 2.00000
2 -24.4485 2.00000
3 -24.2657 2.00000
4 -24.2076 2.00000
5 -16.6940 2.00000
6 -16.1156 2.00000
7 -16.0024 2.00000
8 -15.8875 2.00000
9 -12.5845 2.00000
10 -11.3968 2.00000
11 -11.2286 2.00000
12 -11.1792 2.00000
13 -10.3619 2.00000
14 -10.2274 2.00000
15 -10.1089 2.00000
16 -10.0677 2.00000
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18 -9.7823 2.00000
19 -9.6890 2.00000
20 -9.6150 2.00000
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22 -7.1438 2.00000
23 -6.8203 2.00000
24 -6.5923 2.00000
25 -6.4986 2.00000
26 -6.2132 2.00000
27 -6.0227 2.00000
28 -5.7412 2.00000
29 -2.9299 0.96555
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33 1.0099 -0.00000
34 1.0625 -0.00000
35 1.1963 -0.00000
36 1.2945 -0.00000
37 1.8500 -0.00000
38 1.8983 -0.00000
39 2.0647 -0.00000
40 2.1193 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4489 2.00000
3 -24.2662 2.00000
4 -24.2081 2.00000
5 -16.6936 2.00000
6 -16.1155 2.00000
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9 -12.5838 2.00000
10 -11.3964 2.00000
11 -11.2290 2.00000
12 -11.1787 2.00000
13 -10.3641 2.00000
14 -10.2280 2.00000
15 -10.1100 2.00000
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18 -9.7826 2.00000
19 -9.6925 2.00000
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21 -7.5994 2.00000
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23 -6.8210 2.00000
24 -6.5929 2.00000
25 -6.5008 2.00000
26 -6.2139 2.00000
27 -6.0227 2.00000
28 -5.7438 2.00000
29 -2.9316 0.97986
30 0.0033 -0.00000
31 0.2373 -0.00000
32 0.7933 -0.00000
33 1.0863 -0.00000
34 1.3430 -0.00000
35 1.3864 -0.00000
36 1.4320 -0.00000
37 1.6131 -0.00000
38 1.6389 -0.00000
39 1.8465 -0.00000
40 2.0956 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4489 2.00000
3 -24.2662 2.00000
4 -24.2081 2.00000
5 -16.6941 2.00000
6 -16.1160 2.00000
7 -16.0028 2.00000
8 -15.8877 2.00000
9 -12.5849 2.00000
10 -11.3975 2.00000
11 -11.2289 2.00000
12 -11.1795 2.00000
13 -10.3613 2.00000
14 -10.2269 2.00000
15 -10.1119 2.00000
16 -10.0684 2.00000
17 -10.0209 2.00000
18 -9.7836 2.00000
19 -9.6892 2.00000
20 -9.6156 2.00000
21 -7.5981 2.00000
22 -7.1449 2.00000
23 -6.8222 2.00000
24 -6.5932 2.00000
25 -6.4957 2.00000
26 -6.2113 2.00000
27 -6.0236 2.00000
28 -5.7419 2.00000
29 -2.9373 1.02879
30 -0.0829 -0.00000
31 0.3645 -0.00000
32 0.8681 -0.00000
33 0.9402 -0.00000
34 1.1813 -0.00000
35 1.2020 -0.00000
36 1.4554 -0.00000
37 1.5936 -0.00000
38 1.7043 -0.00000
39 2.0169 -0.00000
40 2.2814 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4489 2.00000
3 -24.2662 2.00000
4 -24.2082 2.00000
5 -16.6940 2.00000
6 -16.1155 2.00000
7 -16.0033 2.00000
8 -15.8878 2.00000
9 -12.5842 2.00000
10 -11.3970 2.00000
11 -11.2307 2.00000
12 -11.1796 2.00000
13 -10.3622 2.00000
14 -10.2293 2.00000
15 -10.1067 2.00000
16 -10.0688 2.00000
17 -10.0211 2.00000
18 -9.7831 2.00000
19 -9.6890 2.00000
20 -9.6157 2.00000
21 -7.5974 2.00000
22 -7.1444 2.00000
23 -6.8215 2.00000
24 -6.5930 2.00000
25 -6.5001 2.00000
26 -6.2134 2.00000
27 -6.0241 2.00000
28 -5.7417 2.00000
29 -2.9299 0.96601
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31 0.1280 -0.00000
32 0.8787 -0.00000
33 1.1743 -0.00000
34 1.2231 -0.00000
35 1.3502 -0.00000
36 1.4511 -0.00000
37 1.5030 -0.00000
38 1.7320 -0.00000
39 1.7867 -0.00000
40 2.2057 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4488 2.00000
3 -24.2662 2.00000
4 -24.2081 2.00000
5 -16.6934 2.00000
6 -16.1156 2.00000
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12 -11.1786 2.00000
13 -10.3629 2.00000
14 -10.2270 2.00000
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17 -10.0203 2.00000
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23 -6.8218 2.00000
24 -6.5928 2.00000
25 -6.4974 2.00000
26 -6.2110 2.00000
27 -6.0229 2.00000
28 -5.7434 2.00000
29 -2.9381 1.03554
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36 1.4551 -0.00000
37 1.5617 -0.00000
38 1.8435 -0.00000
39 2.0009 -0.00000
40 2.1559 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4488 2.00000
3 -24.2662 2.00000
4 -24.2081 2.00000
5 -16.6939 2.00000
6 -16.1156 2.00000
7 -16.0034 2.00000
8 -15.8877 2.00000
9 -12.5843 2.00000
10 -11.3973 2.00000
11 -11.2305 2.00000
12 -11.1795 2.00000
13 -10.3610 2.00000
14 -10.2282 2.00000
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16 -10.0687 2.00000
17 -10.0210 2.00000
18 -9.7839 2.00000
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24 -6.5930 2.00000
25 -6.4964 2.00000
26 -6.2102 2.00000
27 -6.0239 2.00000
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29 -2.9368 1.02395
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40 2.1434 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2253 2.00000
2 -24.4488 2.00000
3 -24.2661 2.00000
4 -24.2081 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4485 2.00000
3 -24.2658 2.00000
4 -24.2077 2.00000
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14 -10.2279 2.00000
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19 -9.6915 2.00000
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22 -7.1402 2.00000
23 -6.8214 2.00000
24 -6.5922 2.00000
25 -6.4970 2.00000
26 -6.2094 2.00000
27 -6.0223 2.00000
28 -5.7419 2.00000
29 -2.9370 1.02634
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33 0.7007 -0.00000
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36 1.2120 -0.00000
37 1.3660 -0.00000
38 2.0919 -0.00000
39 2.2563 -0.00000
40 2.3017 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.904 -6.859 -0.010 0.091 -0.087 -0.002 -0.038 0.032
-6.859 3.830 0.046 -0.042 0.051 -0.008 0.019 -0.018
-0.010 0.046 5.793 0.048 0.234 -1.898 -0.027 -0.105
0.091 -0.042 0.048 5.931 0.340 -0.027 -1.949 -0.145
-0.087 0.051 0.234 0.340 5.939 -0.105 -0.145 -1.932
-0.002 -0.008 -1.898 -0.027 -0.105 0.646 0.012 0.042
-0.038 0.019 -0.027 -1.949 -0.145 0.012 0.666 0.057
0.032 -0.018 -0.105 -0.145 -1.932 0.042 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 827.41773 346.90717 619.65895 -177.44716 60.64007 -58.02770
Hartree 1510.29248 1165.30194 1346.28308 -128.08863 34.43734 -54.18348
E(xc) -233.50369 -233.63146 -233.58171 -0.00507 0.12181 0.02527
Local -2954.78914 -2142.66870 -2585.76559 301.06290 -89.88675 113.75332
n-local -115.61037 -119.83262 -117.50161 -1.30035 0.60622 -0.03242
augment 21.73728 22.83274 22.08509 0.34090 -0.37357 -0.07700
Kinetic 928.55939 944.88681 932.86220 5.36190 -5.49188 -1.50702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6487888 -3.9565828 -3.7120510 -0.0755119 0.0532359 -0.0490334
in kB -5.8460066 -6.3391472 -5.9473640 -0.1209835 0.0852934 -0.0785602
external PRESSURE = -6.0441726 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 0.186E+02 0.190E+01 -.127E+02 -.164E+02 -.874E+00 0.264E+00 -.211E+01 -.101E+01 0.274E-02 0.161E-02 -.137E-02
-.128E+03 -.196E+03 -.441E+02 0.148E+03 0.206E+03 0.696E+02 -.196E+02 -.107E+02 -.255E+02 0.105E-01 -.796E-03 -.119E-01
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0.385E+02 0.171E+03 0.177E+03 -.618E+02 -.183E+03 -.198E+03 0.233E+02 0.118E+02 0.210E+02 0.211E-01 -.849E-02 0.308E-03
0.190E+03 0.906E+02 0.138E+03 -.197E+03 -.108E+03 -.168E+03 0.655E+01 0.175E+02 0.300E+02 0.279E-02 0.758E-02 -.240E-02
0.787E+00 -.158E+03 0.158E+03 -.195E+01 0.162E+03 -.164E+03 0.116E+01 -.403E+01 0.560E+01 0.918E-03 -.242E-02 -.415E-02
-.822E+02 -.808E+02 -.186E+03 0.852E+02 0.850E+02 0.191E+03 -.291E+01 -.422E+01 -.488E+01 0.552E-02 0.279E-02 0.335E-02
-.189E+03 0.103E+03 0.503E+02 0.196E+03 -.106E+03 -.504E+02 -.699E+01 0.233E+01 0.308E-01 0.655E-02 -.388E-02 0.406E-02
0.190E+03 -.506E+02 -.844E+02 -.196E+03 0.527E+02 0.884E+02 0.523E+01 -.212E+01 -.399E+01 -.247E-02 0.415E-03 -.803E-03
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0.204E+02 -.669E+02 -.345E+02 -.192E+02 0.719E+02 0.365E+02 -.121E+01 -.504E+01 -.200E+01 -.195E-03 -.140E-02 0.135E-02
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0.694E+02 -.107E+02 0.260E+02 -.742E+02 0.112E+02 -.291E+02 0.472E+01 -.446E+00 0.308E+01 -.458E-03 0.137E-02 -.661E-03
0.215E+02 0.493E+02 0.106E+02 -.216E+02 -.493E+02 -.106E+02 0.599E-01 -.670E-02 0.300E-01 0.342E-03 -.854E-03 -.168E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.331E+02 -.120E+02 -.853E-13 0.199E-12 -.533E-14 0.117E+02 0.331E+02 0.120E+02 0.553E-01 0.356E-02 -.628E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10190 6.40701 4.84341 -0.022293 0.030527 0.011156
5.73065 7.89078 4.51579 -0.007640 -0.010156 0.005929
5.49843 6.07789 6.39313 0.004561 -0.013942 0.005518
5.72116 5.24228 3.83054 0.048200 -0.021110 -0.005360
3.50256 6.31056 4.53288 -0.013952 0.005974 -0.008473
5.47609 8.63954 3.32207 -0.001932 0.009111 -0.000782
6.06430 6.95802 7.36571 0.008183 0.004894 0.017330
7.11645 4.89474 3.84847 0.018760 -0.000776 -0.004159
2.47827 6.83511 5.37759 -0.010175 0.011594 0.008423
5.74857 9.68682 3.51523 -0.004106 -0.011300 -0.005987
4.41199 8.59305 3.03785 0.014448 0.003737 -0.002397
6.08453 8.25700 2.48568 -0.005168 0.009549 0.007116
5.36658 7.76986 7.62713 -0.007694 -0.007556 -0.007751
7.00151 7.40719 7.00175 -0.003028 -0.001504 -0.002154
6.27227 6.36498 8.26794 -0.000795 0.003142 -0.015337
7.72366 5.74749 3.50626 -0.012694 -0.000612 0.001437
7.24950 4.05069 3.15937 -0.003636 -0.001294 0.000446
7.43794 4.59381 4.85775 -0.010861 0.000990 -0.010767
2.73440 7.83417 5.77232 -0.009218 -0.018055 -0.015088
2.29039 6.15383 6.22353 0.001129 0.019017 -0.009728
1.56059 6.92251 4.77693 0.021401 -0.008823 0.024895
4.81198 3.66032 3.85452 -0.003490 -0.003406 0.005734
-----------------------------------------------------------------------------------
total drift: -0.006860 0.015268 0.011679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0787068943 eV
energy without entropy= -116.0223380440 energy(sigma->0) = -116.05991728
d Force = 0.1823446E-03[ 0.117E-03, 0.247E-03] d Energy = 0.1863490E-03-0.400E-05
d Force =-0.3356247E-01[-0.314E-01,-0.358E-01] d Ewald =-0.3356289E-01 0.424E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000186 1 .order -0.000182 -0.000247 -0.000117
(g-gl).g = 0.713E-03 g.g = 0.607E-03 gl.gl = 0.842E-03
g(Force) = 0.607E-03 g(Stress)= 0.000E+00 ortho =-0.229E-04
gamma = 0.84644
trial = 0.42120
opt step = 0.80107 (harmonic = 0.80107) maximal distance =0.00893016
next E = -116.078756 (d E = -0.00024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5401013E-05 (-0.4720649E-02)
number of electron 57.0000080 magnetization
augmentation part 3.0694111 magnetization
free energy = -0.116078715236E+03 energy without entropy= -0.116022345923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.5564487E-04 (-0.7558749E-04)
number of electron 57.0000080 magnetization
augmentation part 3.0696142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
1.3726
free energy = -0.116078770881E+03 energy without entropy= -0.116022401557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 276( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3651219E-05 (-0.2238942E-05)
number of electron 57.0000080 magnetization
augmentation part 3.0696142 magnetization
free energy = -0.116078767230E+03 energy without entropy= -0.116022397948E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5908 2 -79.7817 3 -79.7785 4 -80.2479 5 -79.7115
6 -58.8609 7 -58.9000 8 -58.9764 9 -58.9187 10 -41.0886
11 -41.1250 12 -41.1389 13 -41.1409 14 -41.1158 15 -41.1405
16 -41.3331 17 -41.2223 18 -41.2001 19 -41.2085 20 -41.1016
21 -41.1666 22 -39.1486
E-fermi : -2.9342 XC(G=0): -2.5333 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2229 2.00000
2 -24.4457 2.00000
3 -24.2627 2.00000
4 -24.2057 2.00000
5 -16.6943 2.00000
6 -16.1163 2.00000
7 -16.0021 2.00000
8 -15.8886 2.00000
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10 -11.3955 2.00000
11 -11.2276 2.00000
12 -11.1768 2.00000
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15 -10.1084 2.00000
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29 -2.9302 0.96569
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36 1.2938 -0.00000
37 1.8490 -0.00000
38 1.8985 -0.00000
39 2.0625 -0.00000
40 2.1189 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2233 2.00000
2 -24.4461 2.00000
3 -24.2632 2.00000
4 -24.2062 2.00000
5 -16.6939 2.00000
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10 -11.3951 2.00000
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14 -10.2275 2.00000
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25 -6.5034 2.00000
26 -6.2127 2.00000
27 -6.0204 2.00000
28 -5.7423 2.00000
29 -2.9318 0.97998
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31 0.2381 -0.00000
32 0.7935 -0.00000
33 1.0854 -0.00000
34 1.3421 -0.00000
35 1.3857 -0.00000
36 1.4317 -0.00000
37 1.6113 -0.00000
38 1.6370 -0.00000
39 1.8473 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2233 2.00000
2 -24.4461 2.00000
3 -24.2632 2.00000
4 -24.2062 2.00000
5 -16.6945 2.00000
6 -16.1167 2.00000
7 -16.0024 2.00000
8 -15.8887 2.00000
9 -12.5833 2.00000
10 -11.3962 2.00000
11 -11.2280 2.00000
12 -11.1772 2.00000
13 -10.3624 2.00000
14 -10.2263 2.00000
15 -10.1114 2.00000
16 -10.0690 2.00000
17 -10.0194 2.00000
18 -9.7833 2.00000
19 -9.6876 2.00000
20 -9.6150 2.00000
21 -7.6028 2.00000
22 -7.1436 2.00000
23 -6.8240 2.00000
24 -6.5918 2.00000
25 -6.4982 2.00000
26 -6.2100 2.00000
27 -6.0213 2.00000
28 -5.7405 2.00000
29 -2.9376 1.02868
30 -0.0831 -0.00000
31 0.3624 -0.00000
32 0.8686 -0.00000
33 0.9403 -0.00000
34 1.1808 -0.00000
35 1.2015 -0.00000
36 1.4545 -0.00000
37 1.5927 -0.00000
38 1.7039 -0.00000
39 2.0153 -0.00000
40 2.2809 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2233 2.00000
2 -24.4461 2.00000
3 -24.2632 2.00000
4 -24.2063 2.00000
5 -16.6944 2.00000
6 -16.1162 2.00000
7 -16.0030 2.00000
8 -15.8888 2.00000
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11 -11.2298 2.00000
12 -11.1772 2.00000
13 -10.3633 2.00000
14 -10.2287 2.00000
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16 -10.0694 2.00000
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19 -9.6874 2.00000
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23 -6.8232 2.00000
24 -6.5916 2.00000
25 -6.5026 2.00000
26 -6.2121 2.00000
27 -6.0218 2.00000
28 -5.7403 2.00000
29 -2.9302 0.96614
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31 0.1264 -0.00000
32 0.8785 -0.00000
33 1.1738 -0.00000
34 1.2230 -0.00000
35 1.3489 -0.00000
36 1.4515 -0.00000
37 1.5020 -0.00000
38 1.7305 -0.00000
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40 2.2057 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2233 2.00000
2 -24.4461 2.00000
3 -24.2632 2.00000
4 -24.2062 2.00000
5 -16.6938 2.00000
6 -16.1163 2.00000
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23 -6.8235 2.00000
24 -6.5914 2.00000
25 -6.4999 2.00000
26 -6.2097 2.00000
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28 -5.7420 2.00000
29 -2.9384 1.03540
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33 0.7979 -0.00000
34 1.1053 -0.00000
35 1.3256 -0.00000
36 1.4547 -0.00000
37 1.5602 -0.00000
38 1.8419 -0.00000
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40 2.1545 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2233 2.00000
2 -24.4460 2.00000
3 -24.2632 2.00000
4 -24.2062 2.00000
5 -16.6942 2.00000
6 -16.1163 2.00000
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9 -12.5827 2.00000
10 -11.3960 2.00000
11 -11.2296 2.00000
12 -11.1771 2.00000
13 -10.3621 2.00000
14 -10.2276 2.00000
15 -10.1089 2.00000
16 -10.0693 2.00000
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19 -9.6872 2.00000
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21 -7.6030 2.00000
22 -7.1432 2.00000
23 -6.8241 2.00000
24 -6.5916 2.00000
25 -6.4989 2.00000
26 -6.2089 2.00000
27 -6.0215 2.00000
28 -5.7400 2.00000
29 -2.9370 1.02383
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31 0.2463 -0.00000
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35 1.4200 -0.00000
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39 1.9407 -0.00000
40 2.1434 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2233 2.00000
2 -24.4461 2.00000
3 -24.2631 2.00000
4 -24.2062 2.00000
5 -16.6936 2.00000
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20 -9.6150 2.00000
21 -7.6039 2.00000
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23 -6.8226 2.00000
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25 -6.5040 2.00000
26 -6.2120 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2230 2.00000
2 -24.4458 2.00000
3 -24.2628 2.00000
4 -24.2058 2.00000
5 -16.6934 2.00000
6 -16.1158 2.00000
7 -16.0029 2.00000
8 -15.8902 2.00000
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10 -11.3947 2.00000
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20 -9.6147 2.00000
21 -7.6044 2.00000
22 -7.1390 2.00000
23 -6.8232 2.00000
24 -6.5908 2.00000
25 -6.4995 2.00000
26 -6.2081 2.00000
27 -6.0200 2.00000
28 -5.7405 2.00000
29 -2.9373 1.02620
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32 0.5015 -0.00000
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36 1.2113 -0.00000
37 1.3636 -0.00000
38 2.0907 -0.00000
39 2.2553 -0.00000
40 2.3020 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.364 38.194 -0.008 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.905 -6.860 -0.014 0.089 -0.083 -0.000 -0.037 0.031
-6.860 3.830 0.049 -0.041 0.049 -0.009 0.018 -0.017
-0.014 0.049 5.796 0.052 0.232 -1.899 -0.029 -0.104
0.089 -0.041 0.052 5.933 0.337 -0.029 -1.950 -0.144
-0.083 0.049 0.232 0.337 5.935 -0.104 -0.144 -1.930
-0.000 -0.009 -1.899 -0.029 -0.104 0.646 0.012 0.042
-0.037 0.018 -0.029 -1.950 -0.144 0.012 0.666 0.057
0.031 -0.017 -0.104 -0.144 -1.930 0.042 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.89060 347.40272 619.71701 -177.45085 60.74285 -58.42896
Hartree 1510.12716 1165.58256 1346.22173 -128.05227 34.41845 -54.39770
E(xc) -233.50540 -233.63166 -233.58247 -0.00497 0.12107 0.02493
Local -2954.15733 -2143.41044 -2585.74224 301.02163 -89.95750 114.34241
n-local -115.61639 -119.82263 -117.49653 -1.30702 0.61611 -0.04062
augment 21.73802 22.82920 22.08282 0.34146 -0.37438 -0.07494
Kinetic 928.59539 944.85766 932.86096 5.37266 -5.50503 -1.48598
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6804089 -3.9450562 -3.6911793 -0.0793549 0.0615736 -0.0608565
in kB -5.8966676 -6.3206796 -5.9139238 -0.1271406 0.0986519 -0.0975029
external PRESSURE = -6.0437570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.185E+02 0.192E+01 -.126E+02 -.164E+02 -.901E+00 0.246E+00 -.208E+01 -.999E+00 0.338E-02 0.670E-03 -.229E-02
-.128E+03 -.196E+03 -.441E+02 0.148E+03 0.206E+03 0.697E+02 -.195E+02 -.107E+02 -.255E+02 0.104E-01 -.176E-02 -.110E-01
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-----------------------------------------------------------------------------------------------
-.118E+02 -.332E+02 -.120E+02 -.497E-13 0.185E-12 0.178E-14 0.117E+02 0.332E+02 0.121E+02 0.538E-01 0.134E-02 -.998E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10210 6.40652 4.84294 -0.040925 0.046263 0.021728
5.73021 7.89091 4.51619 -0.010959 -0.014274 0.006872
5.49847 6.07714 6.39268 0.005264 -0.014452 0.006589
5.72047 5.24255 3.82974 0.076850 -0.038028 -0.018571
3.50234 6.30995 4.53295 -0.005186 0.004788 -0.008781
5.47594 8.64002 3.32248 0.002259 0.001815 0.008840
6.06373 6.95740 7.36549 0.022987 0.004297 0.014668
7.11670 4.89492 3.84717 -0.004422 0.006584 0.013951
2.47830 6.83488 5.37764 0.008737 0.043267 0.001575
5.74821 9.68695 3.51651 -0.004386 -0.003861 -0.006771
4.41224 8.59309 3.03737 0.011136 0.003978 -0.002623
6.08544 8.25772 2.48712 -0.002670 0.009047 -0.001618
5.36573 7.76869 7.62742 -0.011373 -0.006743 -0.007197
7.00064 7.40769 7.00108 -0.011186 -0.006348 0.003097
6.27266 6.36409 8.26754 -0.001745 0.006269 -0.019848
7.72325 5.74801 3.50574 -0.007773 0.006092 -0.001866
7.25019 4.05139 3.15817 -0.006475 -0.009301 -0.008599
7.43767 4.59365 4.85661 -0.010535 0.002314 -0.014419
2.73366 7.83603 5.76929 -0.014056 -0.033914 -0.020645
2.29305 6.15627 6.22545 -0.004581 0.006070 0.004050
1.56033 6.91958 4.77753 0.012611 -0.009706 0.023959
4.81239 3.66017 3.85876 -0.003571 -0.004156 0.005608
-----------------------------------------------------------------------------------
total drift: -0.010088 0.018049 0.010622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0787672297 eV
energy without entropy= -116.0223979484 energy(sigma->0) = -116.05997747
d Force = 0.5707112E-04[ 0.834E-05, 0.106E-03] d Energy = 0.6033531E-04-0.326E-05
d Force =-0.2647329E-01[-0.247E-01,-0.283E-01] d Ewald =-0.2647364E-01 0.351E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1642294E-03 (-0.3884758E-02)
number of electron 57.0000081 magnetization
augmentation part 3.0694304 magnetization
free energy = -0.116078935110E+03 energy without entropy= -0.116022565110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5019435E-04 (-0.6303680E-04)
number of electron 57.0000081 magnetization
augmentation part 3.0695215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
1.2737
free energy = -0.116078985305E+03 energy without entropy= -0.116022615272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 277( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.1786940E-05 (-0.2088076E-05)
number of electron 57.0000081 magnetization
augmentation part 3.0695215 magnetization
free energy = -0.116078983518E+03 energy without entropy= -0.116022613494E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5908 2 -79.7834 3 -79.7776 4 -80.2454 5 -79.7117
6 -58.8613 7 -58.8992 8 -58.9751 9 -58.9166 10 -41.0919
11 -41.1277 12 -41.1411 13 -41.1406 14 -41.1158 15 -41.1427
16 -41.3368 17 -41.2240 18 -41.2025 19 -41.2113 20 -41.1029
21 -41.1695 22 -39.1471
E-fermi : -2.9327 XC(G=0): -2.5348 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2621 2.00000
4 -24.2060 2.00000
5 -16.6943 2.00000
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23 -6.8231 2.00000
24 -6.5921 2.00000
25 -6.4986 2.00000
26 -6.2110 2.00000
27 -6.0218 2.00000
28 -5.7406 2.00000
29 -2.9361 1.02848
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40 2.2806 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.2060 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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26 -6.2091 2.00000
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38 2.0906 -0.00000
39 2.2542 -0.00000
40 2.3023 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.008 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.900 -6.857 -0.006 0.093 -0.086 -0.004 -0.039 0.032
-6.857 3.828 0.043 -0.043 0.051 -0.007 0.019 -0.018
-0.006 0.043 5.795 0.047 0.236 -1.899 -0.027 -0.105
0.093 -0.043 0.047 5.928 0.339 -0.027 -1.948 -0.145
-0.086 0.051 0.236 0.339 5.935 -0.105 -0.145 -1.930
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-0.039 0.019 -0.027 -1.948 -0.145 0.012 0.665 0.057
0.032 -0.018 -0.105 -0.145 -1.930 0.042 0.057 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.73834 347.78246 619.49684 -177.41788 60.54076 -58.65713
Hartree 1509.99763 1165.83777 1346.09975 -128.09727 34.36945 -54.58646
E(xc) -233.51010 -233.63503 -233.58629 -0.00569 0.12106 0.02411
Local -2953.88173 -2144.00537 -2585.40887 301.04520 -89.72403 114.75585
n-local -115.63139 -119.83396 -117.51787 -1.29720 0.60379 -0.03827
augment 21.73749 22.82614 22.08264 0.34085 -0.37351 -0.07434
Kinetic 928.65548 944.85411 932.90510 5.36764 -5.49485 -1.47465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6467492 -3.9263505 -3.6811699 -0.0643542 0.0426736 -0.0508981
in kB -5.8427388 -6.2907098 -5.8978869 -0.1031069 0.0683707 -0.0815478
external PRESSURE = -6.0104452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.186E+02 0.202E+01 -.126E+02 -.165E+02 -.982E+00 0.261E+00 -.212E+01 -.102E+01 0.738E-03 0.335E-02 -.224E-02
-.128E+03 -.196E+03 -.442E+02 0.148E+03 0.206E+03 0.697E+02 -.195E+02 -.107E+02 -.255E+02 0.863E-02 0.707E-02 -.102E-01
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0.385E+02 0.171E+03 0.177E+03 -.617E+02 -.183E+03 -.198E+03 0.233E+02 0.118E+02 0.210E+02 -.608E-02 0.951E-02 0.998E-02
0.190E+03 0.908E+02 0.138E+03 -.197E+03 -.108E+03 -.168E+03 0.658E+01 0.176E+02 0.299E+02 0.179E-02 0.105E-01 -.194E-02
0.822E+00 -.158E+03 0.158E+03 -.198E+01 0.162E+03 -.163E+03 0.116E+01 -.404E+01 0.561E+01 -.818E-04 -.205E-02 -.357E-02
-.822E+02 -.807E+02 -.187E+03 0.851E+02 0.850E+02 0.191E+03 -.290E+01 -.422E+01 -.489E+01 0.294E-02 0.517E-02 0.281E-02
-.189E+03 0.103E+03 0.505E+02 0.196E+03 -.105E+03 -.505E+02 -.699E+01 0.233E+01 0.383E-01 0.344E-02 -.196E-02 0.246E-02
0.190E+03 -.507E+02 -.844E+02 -.196E+03 0.529E+02 0.884E+02 0.524E+01 -.211E+01 -.399E+01 -.190E-02 -.364E-03 -.328E-03
-.164E+02 -.761E+02 0.688E+01 0.178E+02 0.815E+02 -.588E+01 -.139E+01 -.545E+01 -.996E+00 0.423E-03 -.324E-03 -.129E-02
0.603E+02 -.271E+02 0.425E+02 -.657E+02 0.269E+02 -.440E+02 0.542E+01 0.201E+00 0.149E+01 0.436E-03 -.246E-03 -.337E-03
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0.293E+02 -.577E+02 -.447E+02 -.328E+02 0.619E+02 0.460E+02 0.352E+01 -.415E+01 -.137E+01 0.126E-02 0.792E-03 0.245E-03
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-.217E+02 0.267E+02 -.695E+02 0.228E+02 -.298E+02 0.742E+02 -.108E+01 0.306E+01 -.467E+01 0.230E-03 0.117E-02 0.786E-03
-.632E+02 -.299E+02 0.318E+02 0.663E+02 0.342E+02 -.335E+02 -.315E+01 -.433E+01 0.175E+01 0.888E-03 0.450E-03 0.394E-03
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-.475E+02 0.390E+02 -.482E+02 0.492E+02 -.406E+02 0.534E+02 -.166E+01 0.159E+01 -.518E+01 0.800E-03 -.279E-04 0.486E-03
0.205E+02 -.670E+02 -.341E+02 -.193E+02 0.720E+02 0.361E+02 -.120E+01 -.505E+01 -.197E+01 0.270E-03 -.356E-03 0.139E-02
0.388E+02 0.354E+02 -.596E+02 -.398E+02 -.389E+02 0.639E+02 0.947E+00 0.347E+01 -.434E+01 -.160E-02 -.966E-03 -.910E-03
0.696E+02 -.104E+02 0.260E+02 -.743E+02 0.108E+02 -.290E+02 0.474E+01 -.418E+00 0.309E+01 -.400E-03 0.136E-02 -.678E-03
0.215E+02 0.493E+02 0.104E+02 -.216E+02 -.493E+02 -.104E+02 0.602E-01 -.609E-02 0.304E-01 -.175E-03 -.606E-03 -.144E-02
-----------------------------------------------------------------------------------------------
-.118E+02 -.332E+02 -.120E+02 -.533E-13 0.107E-12 0.151E-12 0.117E+02 0.332E+02 0.120E+02 0.122E-01 0.488E-01 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10181 6.40663 4.84278 -0.033613 0.022785 0.015857
5.72969 7.89087 4.51662 -0.010695 -0.006164 0.003598
5.49857 6.07632 6.39235 0.005958 -0.010416 0.007288
5.72075 5.24235 3.82882 0.058734 -0.022363 -0.009170
3.50208 6.30947 4.53290 -0.001610 0.004483 -0.008939
5.47582 8.64047 3.32295 0.006585 -0.008046 0.013958
6.06349 6.95691 7.36547 0.018658 0.003844 0.002720
7.11687 4.89516 3.84617 -0.008395 0.003935 0.014056
2.47842 6.83518 5.37771 0.017742 0.035355 -0.003325
5.74784 9.68702 3.51757 -0.003516 0.005786 -0.005082
4.41258 8.59317 3.03692 0.005805 0.004106 -0.002731
6.08622 8.25847 2.48837 -0.000308 0.007968 -0.007762
5.36484 7.76758 7.62759 -0.011204 -0.007196 -0.005999
6.99974 7.40806 7.00052 -0.010384 -0.006641 0.005153
6.27300 6.36338 8.26695 0.000196 0.004186 -0.014162
7.72280 5.74853 3.50526 -0.000942 0.010933 -0.003660
7.25072 4.05190 3.15701 -0.005815 -0.010115 -0.010392
7.43731 4.59353 4.85543 -0.005362 0.001328 -0.009392
2.73284 7.83729 5.76638 -0.011155 -0.023676 -0.017168
2.29536 6.15850 6.22718 -0.007236 0.001260 0.010551
1.56025 6.91687 4.77834 -0.000512 -0.007556 0.018955
4.81272 3.65999 3.86257 -0.002931 -0.003794 0.005646
-----------------------------------------------------------------------------------
total drift: -0.008660 0.016210 0.009985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0789835177 eV
energy without entropy= -116.0226134939 energy(sigma->0) = -116.06019351
d Force = 0.2115815E-03[ 0.182E-03, 0.241E-03] d Energy = 0.2162880E-03-0.471E-05
d Force =-0.7307785E-02[-0.579E-02,-0.883E-02] d Ewald =-0.7308251E-02 0.465E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000216 1 .order -0.000212 -0.000241 -0.000182
(g-gl).g = 0.857E-03 g.g = 0.981E-03 gl.gl = 0.607E-03
g(Force) = 0.981E-03 g(Stress)= 0.000E+00 ortho = 0.220E-04
gamma = 1.41337
trial = 0.23781
opt step = 0.95123 (harmonic = 0.98205) maximal distance =0.01524476
next E = -116.079264 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1421604E-03 (-0.3517322E-01)
number of electron 57.0000085 magnetization
augmentation part 3.0692128 magnetization
free energy = -0.116078843144E+03 energy without entropy= -0.116022470880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 2) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4587136E-03 (-0.5713195E-03)
number of electron 57.0000085 magnetization
augmentation part 3.0695122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.2784
free energy = -0.116079301858E+03 energy without entropy= -0.116022929534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3138415E-04 (-0.1772969E-04)
number of electron 57.0000085 magnetization
augmentation part 3.0695513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
0.9750 2.3798
free energy = -0.116079270474E+03 energy without entropy= -0.116022898174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 278( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1536484E-05 (-0.6213674E-05)
number of electron 57.0000085 magnetization
augmentation part 3.0695513 magnetization
free energy = -0.116079268937E+03 energy without entropy= -0.116022896622E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5924 2 -79.7891 3 -79.7703 4 -80.2351 5 -79.7098
6 -58.8632 7 -58.8992 8 -58.9659 9 -58.9113 10 -41.1026
11 -41.1388 12 -41.1506 13 -41.1425 14 -41.1181 15 -41.1502
16 -41.3400 17 -41.2218 18 -41.2044 19 -41.2206 20 -41.1104
21 -41.1810 22 -39.1405
E-fermi : -2.9265 XC(G=0): -2.5368 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2149 2.00000
2 -24.4383 2.00000
3 -24.2586 2.00000
4 -24.2046 2.00000
5 -16.6932 2.00000
6 -16.1186 2.00000
7 -16.0096 2.00000
8 -15.8907 2.00000
9 -12.5801 2.00000
10 -11.3908 2.00000
11 -11.2252 2.00000
12 -11.1736 2.00000
13 -10.3665 2.00000
14 -10.2269 2.00000
15 -10.1123 2.00000
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18 -9.7873 2.00000
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22 -7.1475 2.00000
23 -6.8177 2.00000
24 -6.5906 2.00000
25 -6.5013 2.00000
26 -6.2166 2.00000
27 -6.0222 2.00000
28 -5.7399 2.00000
29 -2.9225 0.96662
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33 1.0055 -0.00000
34 1.0600 -0.00000
35 1.1952 -0.00000
36 1.2961 -0.00000
37 1.8457 -0.00000
38 1.9022 -0.00000
39 2.0584 -0.00000
40 2.1149 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4387 2.00000
3 -24.2591 2.00000
4 -24.2051 2.00000
5 -16.6928 2.00000
6 -16.1184 2.00000
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24 -6.5913 2.00000
25 -6.5034 2.00000
26 -6.2174 2.00000
27 -6.0221 2.00000
28 -5.7425 2.00000
29 -2.9242 0.98091
30 0.0012 -0.00000
31 0.2353 -0.00000
32 0.7897 -0.00000
33 1.0850 -0.00000
34 1.3425 -0.00000
35 1.3855 -0.00000
36 1.4306 -0.00000
37 1.6045 -0.00000
38 1.6323 -0.00000
39 1.8515 -0.00000
40 2.0912 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4387 2.00000
3 -24.2590 2.00000
4 -24.2051 2.00000
5 -16.6933 2.00000
6 -16.1189 2.00000
7 -16.0099 2.00000
8 -15.8909 2.00000
9 -12.5805 2.00000
10 -11.3916 2.00000
11 -11.2256 2.00000
12 -11.1740 2.00000
13 -10.3659 2.00000
14 -10.2263 2.00000
15 -10.1154 2.00000
16 -10.0710 2.00000
17 -10.0180 2.00000
18 -9.7886 2.00000
19 -9.6864 2.00000
20 -9.6203 2.00000
21 -7.5965 2.00000
22 -7.1486 2.00000
23 -6.8196 2.00000
24 -6.5915 2.00000
25 -6.4983 2.00000
26 -6.2147 2.00000
27 -6.0231 2.00000
28 -5.7406 2.00000
29 -2.9298 1.02783
30 -0.0866 -0.00000
31 0.3640 -0.00000
32 0.8650 -0.00000
33 0.9398 -0.00000
34 1.1785 -0.00000
35 1.1988 -0.00000
36 1.4557 -0.00000
37 1.5910 -0.00000
38 1.7024 -0.00000
39 2.0140 -0.00000
40 2.2797 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4387 2.00000
3 -24.2591 2.00000
4 -24.2051 2.00000
5 -16.6932 2.00000
6 -16.1184 2.00000
7 -16.0105 2.00000
8 -15.8910 2.00000
9 -12.5798 2.00000
10 -11.3911 2.00000
11 -11.2274 2.00000
12 -11.1740 2.00000
13 -10.3668 2.00000
14 -10.2288 2.00000
15 -10.1102 2.00000
16 -10.0715 2.00000
17 -10.0182 2.00000
18 -9.7882 2.00000
19 -9.6863 2.00000
20 -9.6204 2.00000
21 -7.5958 2.00000
22 -7.1481 2.00000
23 -6.8189 2.00000
24 -6.5913 2.00000
25 -6.5027 2.00000
26 -6.2168 2.00000
27 -6.0236 2.00000
28 -5.7404 2.00000
29 -2.9226 0.96704
30 0.0019 -0.00000
31 0.1216 -0.00000
32 0.8785 -0.00000
33 1.1717 -0.00000
34 1.2237 -0.00000
35 1.3504 -0.00000
36 1.4495 -0.00000
37 1.5017 -0.00000
38 1.7272 -0.00000
39 1.7813 -0.00000
40 2.2077 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4387 2.00000
3 -24.2591 2.00000
4 -24.2051 2.00000
5 -16.6926 2.00000
6 -16.1186 2.00000
7 -16.0099 2.00000
8 -15.8925 2.00000
9 -12.5795 2.00000
10 -11.3908 2.00000
11 -11.2255 2.00000
12 -11.1730 2.00000
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14 -10.2264 2.00000
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16 -10.0694 2.00000
17 -10.0176 2.00000
18 -9.7882 2.00000
19 -9.6895 2.00000
20 -9.6204 2.00000
21 -7.5985 2.00000
22 -7.1448 2.00000
23 -6.8193 2.00000
24 -6.5912 2.00000
25 -6.5000 2.00000
26 -6.2144 2.00000
27 -6.0223 2.00000
28 -5.7421 2.00000
29 -2.9305 1.03449
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31 0.2941 -0.00000
32 0.5888 -0.00000
33 0.7945 -0.00000
34 1.1057 -0.00000
35 1.3242 -0.00000
36 1.4527 -0.00000
37 1.5572 -0.00000
38 1.8361 -0.00000
39 1.9989 -0.00000
40 2.1554 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4386 2.00000
3 -24.2591 2.00000
4 -24.2051 2.00000
5 -16.6931 2.00000
6 -16.1185 2.00000
7 -16.0105 2.00000
8 -15.8910 2.00000
9 -12.5799 2.00000
10 -11.3914 2.00000
11 -11.2271 2.00000
12 -11.1739 2.00000
13 -10.3656 2.00000
14 -10.2276 2.00000
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16 -10.0714 2.00000
17 -10.0181 2.00000
18 -9.7890 2.00000
19 -9.6860 2.00000
20 -9.6202 2.00000
21 -7.5967 2.00000
22 -7.1482 2.00000
23 -6.8197 2.00000
24 -6.5913 2.00000
25 -6.4990 2.00000
26 -6.2137 2.00000
27 -6.0234 2.00000
28 -5.7402 2.00000
29 -2.9292 1.02288
30 0.1357 -0.00000
31 0.2405 -0.00000
32 0.6252 -0.00000
33 0.7183 -0.00000
34 1.0816 -0.00000
35 1.4188 -0.00000
36 1.5175 -0.00000
37 1.7355 -0.00000
38 1.7804 -0.00000
39 1.9424 -0.00000
40 2.1418 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4386 2.00000
3 -24.2590 2.00000
4 -24.2051 2.00000
5 -16.6925 2.00000
6 -16.1180 2.00000
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12 -11.1732 2.00000
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14 -10.2287 2.00000
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19 -9.6893 2.00000
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23 -6.8185 2.00000
24 -6.5914 2.00000
25 -6.5040 2.00000
26 -6.2167 2.00000
27 -6.0225 2.00000
28 -5.7419 2.00000
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33 0.6760 -0.00000
34 1.0990 -0.00000
35 1.4109 -0.00000
36 1.6561 -0.00000
37 1.7375 -0.00000
38 1.8172 -0.00000
39 1.9870 -0.00000
40 2.1645 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2150 2.00000
2 -24.4383 2.00000
3 -24.2587 2.00000
4 -24.2047 2.00000
5 -16.6923 2.00000
6 -16.1180 2.00000
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14 -10.2274 2.00000
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19 -9.6887 2.00000
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23 -6.8189 2.00000
24 -6.5905 2.00000
25 -6.4995 2.00000
26 -6.2128 2.00000
27 -6.0218 2.00000
28 -5.7406 2.00000
29 -2.9294 1.02524
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36 1.2092 -0.00000
37 1.3583 -0.00000
38 2.0908 -0.00000
39 2.2518 -0.00000
40 2.3034 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.007 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.002 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.880 -6.844 0.020 0.102 -0.091 -0.014 -0.043 0.034
-6.844 3.821 0.029 -0.048 0.053 -0.001 0.021 -0.019
0.020 0.029 5.790 0.032 0.249 -1.897 -0.021 -0.110
0.102 -0.048 0.032 5.909 0.344 -0.021 -1.941 -0.147
-0.091 0.053 0.249 0.344 5.933 -0.110 -0.147 -1.929
-0.014 -0.001 -1.897 -0.021 -0.110 0.646 0.010 0.044
-0.043 0.021 -0.021 -1.941 -0.147 0.010 0.662 0.058
0.034 -0.019 -0.110 -0.147 -1.929 0.044 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.27027 348.91541 618.83561 -177.31901 59.93495 -59.33685
Hartree 1509.57021 1166.57950 1345.71982 -128.22203 34.21877 -55.14311
E(xc) -233.52746 -233.64831 -233.60098 -0.00747 0.12070 0.02185
Local -2953.00879 -2145.76996 -2584.40578 301.11118 -89.02897 115.98493
n-local -115.65724 -119.85181 -117.56148 -1.26708 0.56905 -0.03202
augment 21.73364 22.81410 22.07940 0.33927 -0.37113 -0.07229
Kinetic 928.81019 944.81303 933.00586 5.35321 -5.46727 -1.44143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5616520 -3.9004983 -3.6800051 -0.0119182 -0.0239033 -0.0189166
in kB -5.7063982 -6.2492899 -5.8960207 -0.0190951 -0.0382973 -0.0303078
external PRESSURE = -5.9505696 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.189E+02 0.229E+01 -.126E+02 -.167E+02 -.122E+01 0.305E+00 -.224E+01 -.107E+01 -.169E-02 0.589E-02 0.110E-02
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0.190E+03 0.913E+02 0.138E+03 -.197E+03 -.109E+03 -.168E+03 0.665E+01 0.177E+02 0.299E+02 -.118E-01 0.397E-02 0.142E-02
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0.215E+02 0.494E+02 0.101E+02 -.215E+02 -.494E+02 -.101E+02 0.603E-01 -.522E-02 0.307E-01 -.168E-03 -.184E-03 -.167E-02
-----------------------------------------------------------------------------------------------
-.119E+02 -.331E+02 -.119E+02 -.320E-13 -.568E-13 0.355E-13 0.119E+02 0.331E+02 0.119E+02 -.430E-02 0.185E-01 -.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10094 6.40694 4.84229 -0.008762 -0.053685 -0.003749
5.72814 7.89074 4.51792 -0.007787 0.018472 -0.007972
5.49886 6.07384 6.39138 0.006755 0.009483 0.012219
5.72157 5.24177 3.82606 0.003784 0.029047 0.025436
3.50132 6.30802 4.53277 0.010121 0.010859 -0.011229
5.47548 8.64181 3.32434 0.018848 -0.038735 0.028121
6.06276 6.95542 7.36541 0.003113 0.003454 -0.033753
7.11738 4.89587 3.84320 -0.025023 -0.008599 0.016589
2.47879 6.83606 5.37790 0.043637 0.010139 -0.016915
5.74673 9.68723 3.52073 -0.000626 0.034886 -0.000413
4.41361 8.59340 3.03556 -0.010496 0.003330 -0.004227
6.08855 8.26071 2.49212 0.007017 0.003681 -0.026765
5.36218 7.76424 7.62811 -0.010340 -0.009274 -0.002803
6.99705 7.40917 6.99884 -0.006977 -0.007298 0.010517
6.27399 6.36124 8.26519 0.006743 -0.003339 0.003843
7.72145 5.75010 3.50382 0.021238 0.027060 -0.010692
7.25231 4.05345 3.15354 -0.003345 -0.015239 -0.017794
7.43623 4.59317 4.85190 0.011352 -0.003734 0.009389
2.73039 7.84107 5.75763 -0.002569 0.008319 -0.006698
2.30228 6.16519 6.23240 -0.014994 -0.012973 0.028687
1.56000 6.90876 4.78076 -0.040574 -0.002628 0.003476
4.81369 3.65944 3.87400 -0.001115 -0.003226 0.004730
-----------------------------------------------------------------------------------
total drift: -0.008116 0.029575 0.018825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0792689371 eV
energy without entropy= -116.0228966222 energy(sigma->0) = -116.06047817
d Force = 0.2403598E-03[-0.666E-04, 0.547E-03] d Energy = 0.2854194E-03-0.451E-04
d Force =-0.3628632E-02[ 0.101E-01,-0.174E-01] d Ewald =-0.3640797E-02 0.122E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1538345E-03 (-0.6771967E-02)
number of electron 57.0000086 magnetization
augmentation part 3.0692137 magnetization
free energy = -0.116079424308E+03 energy without entropy= -0.116023051844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7892925E-04 (-0.1037197E-03)
number of electron 57.0000086 magnetization
augmentation part 3.0697394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3196
1.3196
free energy = -0.116079503237E+03 energy without entropy= -0.116023130765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 279( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3180178E-05 (-0.2978332E-05)
number of electron 57.0000086 magnetization
augmentation part 3.0697394 magnetization
free energy = -0.116079500057E+03 energy without entropy= -0.116023127592E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5947 2 -79.7896 3 -79.7721 4 -80.2362 5 -79.7156
6 -58.8631 7 -58.8972 8 -58.9683 9 -58.9139 10 -41.0996
11 -41.1358 12 -41.1484 13 -41.1404 14 -41.1200 15 -41.1482
16 -41.3363 17 -41.2196 18 -41.2027 19 -41.2274 20 -41.1055
21 -41.1781 22 -39.1402
E-fermi : -2.9271 XC(G=0): -2.5349 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2177 2.00000
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3 -24.2638 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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29 -2.9248 0.98095
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40 2.0905 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4424 2.00000
3 -24.2642 2.00000
4 -24.2079 2.00000
5 -16.6936 2.00000
6 -16.1176 2.00000
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9 -12.5822 2.00000
10 -11.3936 2.00000
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14 -10.2278 2.00000
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17 -10.0196 2.00000
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19 -9.6883 2.00000
20 -9.6199 2.00000
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22 -7.1493 2.00000
23 -6.8189 2.00000
24 -6.5915 2.00000
25 -6.4977 2.00000
26 -6.2143 2.00000
27 -6.0243 2.00000
28 -5.7422 2.00000
29 -2.9303 1.02780
30 -0.0858 -0.00000
31 0.3664 -0.00000
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34 1.1796 -0.00000
35 1.1994 -0.00000
36 1.4567 -0.00000
37 1.5919 -0.00000
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39 2.0157 -0.00000
40 2.2814 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
2 -24.4424 2.00000
3 -24.2643 2.00000
4 -24.2079 2.00000
5 -16.6935 2.00000
6 -16.1170 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2643 2.00000
4 -24.2078 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2181 2.00000
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3 -24.2643 2.00000
4 -24.2079 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4424 2.00000
3 -24.2642 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2639 2.00000
4 -24.2075 2.00000
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24 -6.5906 2.00000
25 -6.4990 2.00000
26 -6.2124 2.00000
27 -6.0230 2.00000
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36 1.2095 -0.00000
37 1.3610 -0.00000
38 2.0919 -0.00000
39 2.2518 -0.00000
40 2.3050 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.007 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.007 4.346 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.002 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.872 -6.840 0.020 0.104 -0.098 -0.014 -0.043 0.036
-6.840 3.819 0.028 -0.049 0.057 -0.001 0.022 -0.020
0.020 0.028 5.783 0.032 0.247 -1.895 -0.021 -0.110
0.104 -0.049 0.032 5.905 0.347 -0.021 -1.939 -0.148
-0.098 0.057 0.247 0.347 5.936 -0.110 -0.147 -1.930
-0.014 -0.001 -1.895 -0.021 -0.110 0.645 0.010 0.044
-0.043 0.022 -0.021 -1.939 -0.147 0.010 0.662 0.058
0.036 -0.020 -0.110 -0.148 -1.930 0.044 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 826.15048 349.39136 618.76816 -177.60101 59.86904 -59.69655
Hartree 1509.40614 1167.06175 1345.67889 -128.33340 34.13456 -55.39379
E(xc) -233.52841 -233.64691 -233.60002 -0.00817 0.12009 0.02068
Local -2952.72050 -2146.71272 -2584.28928 301.47709 -88.86901 116.57304
n-local -115.65990 -119.86608 -117.57893 -1.27034 0.57114 -0.03165
augment 21.73719 22.81519 22.08164 0.34075 -0.37113 -0.07107
Kinetic 928.86148 944.80073 933.02417 5.37929 -5.47197 -1.41005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5059803 -3.9091694 -3.6678365 -0.0157806 -0.0172794 -0.0093936
in kB -5.6172021 -6.2631826 -5.8765245 -0.0252834 -0.0276846 -0.0150502
external PRESSURE = -5.9189698 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.190E+02 0.232E+01 -.125E+02 -.168E+02 -.125E+01 0.334E+00 -.223E+01 -.107E+01 -.743E-03 0.356E-02 -.255E-02
-.128E+03 -.196E+03 -.445E+02 0.147E+03 0.206E+03 0.701E+02 -.195E+02 -.107E+02 -.255E+02 0.987E-02 -.382E-02 -.835E-02
-.131E+01 0.167E+03 -.188E+03 -.559E+01 -.199E+03 0.194E+03 0.690E+01 0.318E+02 -.673E+01 -.389E-02 0.206E-01 0.315E-02
0.389E+02 0.170E+03 0.178E+03 -.622E+02 -.182E+03 -.199E+03 0.234E+02 0.118E+02 0.210E+02 -.104E-01 0.336E-02 0.759E-02
0.190E+03 0.915E+02 0.138E+03 -.197E+03 -.109E+03 -.168E+03 0.668E+01 0.177E+02 0.299E+02 0.922E-03 0.105E-01 -.786E-03
0.792E+00 -.159E+03 0.158E+03 -.193E+01 0.163E+03 -.163E+03 0.115E+01 -.406E+01 0.561E+01 -.190E-02 -.261E-02 -.438E-02
-.820E+02 -.807E+02 -.187E+03 0.849E+02 0.849E+02 0.191E+03 -.291E+01 -.422E+01 -.490E+01 0.223E-02 0.570E-02 0.423E-02
-.189E+03 0.103E+03 0.508E+02 0.196E+03 -.105E+03 -.508E+02 -.699E+01 0.231E+01 0.216E-01 0.514E-03 -.396E-03 0.341E-02
0.190E+03 -.511E+02 -.846E+02 -.195E+03 0.532E+02 0.885E+02 0.523E+01 -.215E+01 -.399E+01 -.318E-02 -.184E-02 0.383E-04
-.164E+02 -.761E+02 0.673E+01 0.178E+02 0.816E+02 -.572E+01 -.139E+01 -.546E+01 -.101E+01 0.637E-04 -.128E-02 -.164E-02
0.602E+02 -.270E+02 0.427E+02 -.656E+02 0.268E+02 -.442E+02 0.542E+01 0.206E+00 0.152E+01 0.603E-03 -.589E-03 -.767E-04
-.373E+02 -.438E+01 0.688E+02 0.404E+02 0.249E+01 -.731E+02 -.311E+01 0.190E+01 0.425E+01 -.149E-02 -.291E-03 -.481E-03
0.295E+02 -.576E+02 -.448E+02 -.330E+02 0.617E+02 0.462E+02 0.353E+01 -.413E+01 -.137E+01 0.147E-02 0.888E-03 0.285E-03
-.686E+02 -.366E+02 -.120E+02 0.734E+02 0.390E+02 0.101E+02 -.477E+01 -.237E+01 0.186E+01 0.396E-03 0.376E-03 0.101E-02
-.218E+02 0.268E+02 -.695E+02 0.229E+02 -.299E+02 0.741E+02 -.110E+01 0.307E+01 -.466E+01 -.119E-03 0.186E-02 0.521E-03
-.632E+02 -.300E+02 0.317E+02 0.663E+02 0.344E+02 -.335E+02 -.314E+01 -.435E+01 0.175E+01 0.207E-03 0.160E-03 0.104E-02
-.298E+02 0.603E+02 0.471E+02 0.305E+02 -.647E+02 -.507E+02 -.711E+00 0.443E+01 0.359E+01 -.630E-03 -.742E-03 0.109E-02
-.475E+02 0.391E+02 -.482E+02 0.492E+02 -.407E+02 0.534E+02 -.165E+01 0.161E+01 -.519E+01 0.311E-03 0.445E-03 0.531E-03
0.207E+02 -.674E+02 -.335E+02 -.195E+02 0.726E+02 0.354E+02 -.118E+01 -.510E+01 -.192E+01 0.198E-03 -.976E-03 0.197E-02
0.385E+02 0.349E+02 -.601E+02 -.394E+02 -.383E+02 0.645E+02 0.903E+00 0.343E+01 -.439E+01 -.175E-02 -.677E-03 -.205E-02
0.698E+02 -.969E+01 0.258E+02 -.746E+02 0.100E+02 -.289E+02 0.477E+01 -.350E+00 0.308E+01 0.701E-03 0.181E-02 -.308E-03
0.215E+02 0.495E+02 0.995E+01 -.215E+02 -.495E+02 -.997E+01 0.602E-01 -.481E-02 0.312E-01 -.285E-03 0.347E-03 -.175E-02
-----------------------------------------------------------------------------------------------
-.119E+02 -.331E+02 -.119E+02 -.675E-13 0.639E-13 -.149E-12 0.119E+02 0.331E+02 0.119E+02 -.694E-02 0.365E-01 0.249E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.10042 6.40635 4.84202 0.014362 -0.047268 0.000352
5.72733 7.89094 4.51840 -0.012237 -0.001110 0.007342
5.49908 6.07285 6.39110 0.002418 0.003896 -0.003369
5.72199 5.24189 3.82515 -0.014218 0.031020 0.021751
3.50111 6.30751 4.53255 0.008470 0.006466 -0.011686
5.47559 8.64190 3.32535 0.015459 -0.015970 0.015331
6.06248 6.95479 7.36493 -0.009723 -0.003429 -0.021537
7.11728 4.89607 3.84208 -0.009851 0.000396 -0.001856
2.47955 6.83660 5.37775 0.018499 -0.014045 -0.013186
5.74622 9.68780 3.52216 -0.003587 0.024699 -0.001326
4.41394 8.59355 3.03489 -0.004757 0.003026 -0.000351
6.08970 8.26177 2.49345 0.007243 0.003491 -0.026451
5.36083 7.76260 7.62831 -0.007840 -0.010277 -0.002645
6.99574 7.40958 6.99823 0.003115 -0.002247 0.007192
6.27453 6.36022 8.26444 0.007247 0.001292 0.001440
7.72113 5.75118 3.50302 0.016789 0.015060 -0.005168
7.25299 4.05394 3.15172 -0.006223 -0.006417 -0.011775
7.43589 4.59296 4.85043 0.016482 -0.005136 0.016495
2.72925 7.84289 5.75358 0.004713 0.023954 -0.002647
2.30521 6.16805 6.23515 -0.010347 -0.003692 0.018449
1.55933 6.90505 4.78190 -0.034913 -0.000659 0.008407
4.81412 3.65915 3.87925 -0.001102 -0.003050 0.005240
-----------------------------------------------------------------------------------
total drift: -0.011515 0.017104 0.005648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0795000572 eV
energy without entropy= -116.0231275919 energy(sigma->0) = -116.06070924
d Force = 0.2137896E-03[ 0.181E-03, 0.247E-03] d Energy = 0.2311201E-03-0.173E-04
d Force =-0.2887038E+00[-0.286E+00,-0.292E+00] d Ewald =-0.2887039E+00 0.107E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000231 1 .order -0.000214 -0.000247 -0.000181
(g-gl).g = 0.113E-02 g.g = 0.984E-03 gl.gl = 0.981E-03
g(Force) = 0.984E-03 g(Stress)= 0.000E+00 ortho =-0.933E-04
gamma = 1.14834
trial = 0.28153
opt step = 1.05147 (harmonic = 1.05147) maximal distance =0.01959095
next E = -116.079730 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4037648E-03 (-0.5016034E-01)
number of electron 57.0000090 magnetization
augmentation part 3.0690103 magnetization
free energy = -0.116079099473E+03 energy without entropy= -0.116022726659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5684377E-03 (-0.7488226E-03)
number of electron 57.0000090 magnetization
augmentation part 3.0704376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
1.3278
free energy = -0.116079667910E+03 energy without entropy= -0.116023295131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.3031748E-04 (-0.2350180E-04)
number of electron 57.0000090 magnetization
augmentation part 3.0699983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7252
0.9489 2.5014
free energy = -0.116079637593E+03 energy without entropy= -0.116023264894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 280( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3774200E-05 (-0.9198211E-05)
number of electron 57.0000090 magnetization
augmentation part 3.0699983 magnetization
free energy = -0.116079641367E+03 energy without entropy= -0.116023268599E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6032 2 -79.7924 3 -79.7678 4 -80.2388 5 -79.7239
6 -58.8624 7 -58.8950 8 -58.9699 9 -58.9178 10 -41.0840
11 -41.1281 12 -41.1450 13 -41.1373 14 -41.1292 15 -41.1426
16 -41.3227 17 -41.2113 18 -41.2095 19 -41.2414 20 -41.0966
21 -41.1731 22 -39.1410
E-fermi : -2.9306 XC(G=0): -2.5291 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4518 2.00000
3 -24.2755 2.00000
4 -24.2132 2.00000
5 -16.6938 2.00000
6 -16.1134 2.00000
7 -16.0035 2.00000
8 -15.8908 2.00000
9 -12.5863 2.00000
10 -11.3978 2.00000
11 -11.2292 2.00000
12 -11.1821 2.00000
13 -10.3726 2.00000
14 -10.2316 2.00000
15 -10.1124 2.00000
16 -10.0718 2.00000
17 -10.0231 2.00000
18 -9.7893 2.00000
19 -9.6921 2.00000
20 -9.6174 2.00000
21 -7.5838 2.00000
22 -7.1488 2.00000
23 -6.8148 2.00000
24 -6.5878 2.00000
25 -6.4991 2.00000
26 -6.2145 2.00000
27 -6.0246 2.00000
28 -5.7440 2.00000
29 -2.9267 0.96676
30 -0.2281 -0.00000
31 0.7071 -0.00000
32 0.8709 -0.00000
33 1.0074 -0.00000
34 1.0645 -0.00000
35 1.1991 -0.00000
36 1.3044 -0.00000
37 1.8491 -0.00000
38 1.9082 -0.00000
39 2.0658 -0.00000
40 2.1149 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2252 2.00000
2 -24.4522 2.00000
3 -24.2760 2.00000
4 -24.2136 2.00000
5 -16.6933 2.00000
6 -16.1132 2.00000
7 -16.0038 2.00000
8 -15.8925 2.00000
9 -12.5857 2.00000
10 -11.3975 2.00000
11 -11.2297 2.00000
12 -11.1815 2.00000
13 -10.3748 2.00000
14 -10.2323 2.00000
15 -10.1135 2.00000
16 -10.0709 2.00000
17 -10.0233 2.00000
18 -9.7897 2.00000
19 -9.6955 2.00000
20 -9.6180 2.00000
21 -7.5868 2.00000
22 -7.1452 2.00000
23 -6.8156 2.00000
24 -6.5885 2.00000
25 -6.5013 2.00000
26 -6.2152 2.00000
27 -6.0245 2.00000
28 -5.7466 2.00000
29 -2.9284 0.98102
30 0.0079 -0.00000
31 0.2375 -0.00000
32 0.7953 -0.00000
33 1.0873 -0.00000
34 1.3453 -0.00000
35 1.3904 -0.00000
36 1.4357 -0.00000
37 1.6130 -0.00000
38 1.6383 -0.00000
39 1.8568 -0.00000
40 2.0876 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2252 2.00000
2 -24.4522 2.00000
3 -24.2759 2.00000
4 -24.2137 2.00000
5 -16.6939 2.00000
6 -16.1137 2.00000
7 -16.0038 2.00000
8 -15.8909 2.00000
9 -12.5867 2.00000
10 -11.3985 2.00000
11 -11.2296 2.00000
12 -11.1824 2.00000
13 -10.3720 2.00000
14 -10.2311 2.00000
15 -10.1154 2.00000
16 -10.0724 2.00000
17 -10.0235 2.00000
18 -9.7906 2.00000
19 -9.6924 2.00000
20 -9.6180 2.00000
21 -7.5853 2.00000
22 -7.1498 2.00000
23 -6.8168 2.00000
24 -6.5887 2.00000
25 -6.4961 2.00000
26 -6.2126 2.00000
27 -6.0255 2.00000
28 -5.7448 2.00000
29 -2.9339 1.02773
30 -0.0831 -0.00000
31 0.3721 -0.00000
32 0.8696 -0.00000
33 0.9430 -0.00000
34 1.1820 -0.00000
35 1.2012 -0.00000
36 1.4599 -0.00000
37 1.5933 -0.00000
38 1.7073 -0.00000
39 2.0208 -0.00000
40 2.2870 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2252 2.00000
2 -24.4522 2.00000
3 -24.2759 2.00000
4 -24.2137 2.00000
5 -16.6938 2.00000
6 -16.1132 2.00000
7 -16.0044 2.00000
8 -15.8910 2.00000
9 -12.5861 2.00000
10 -11.3981 2.00000
11 -11.2313 2.00000
12 -11.1825 2.00000
13 -10.3729 2.00000
14 -10.2334 2.00000
15 -10.1104 2.00000
16 -10.0729 2.00000
17 -10.0236 2.00000
18 -9.7901 2.00000
19 -9.6922 2.00000
20 -9.6181 2.00000
21 -7.5845 2.00000
22 -7.1493 2.00000
23 -6.8160 2.00000
24 -6.5885 2.00000
25 -6.5006 2.00000
26 -6.2146 2.00000
27 -6.0261 2.00000
28 -5.7446 2.00000
29 -2.9267 0.96720
30 0.0064 -0.00000
31 0.1267 -0.00000
32 0.8828 -0.00000
33 1.1745 -0.00000
34 1.2273 -0.00000
35 1.3552 -0.00000
36 1.4527 -0.00000
37 1.5075 -0.00000
38 1.7348 -0.00000
39 1.7857 -0.00000
40 2.2129 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2251 2.00000
2 -24.4522 2.00000
3 -24.2760 2.00000
4 -24.2136 2.00000
5 -16.6932 2.00000
6 -16.1133 2.00000
7 -16.0038 2.00000
8 -15.8926 2.00000
9 -12.5857 2.00000
10 -11.3978 2.00000
11 -11.2295 2.00000
12 -11.1813 2.00000
13 -10.3737 2.00000
14 -10.2312 2.00000
15 -10.1158 2.00000
16 -10.0709 2.00000
17 -10.0232 2.00000
18 -9.7902 2.00000
19 -9.6954 2.00000
20 -9.6180 2.00000
21 -7.5875 2.00000
22 -7.1458 2.00000
23 -6.8165 2.00000
24 -6.5884 2.00000
25 -6.4978 2.00000
26 -6.2123 2.00000
27 -6.0247 2.00000
28 -5.7462 2.00000
29 -2.9347 1.03432
30 0.1778 -0.00000
31 0.2965 -0.00000
32 0.5976 -0.00000
33 0.7991 -0.00000
34 1.1095 -0.00000
35 1.3291 -0.00000
36 1.4552 -0.00000
37 1.5578 -0.00000
38 1.8410 -0.00000
39 2.0059 -0.00000
40 2.1585 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2251 2.00000
2 -24.4521 2.00000
3 -24.2760 2.00000
4 -24.2137 2.00000
5 -16.6937 2.00000
6 -16.1133 2.00000
7 -16.0044 2.00000
8 -15.8910 2.00000
9 -12.5861 2.00000
10 -11.3984 2.00000
11 -11.2311 2.00000
12 -11.1824 2.00000
13 -10.3717 2.00000
14 -10.2323 2.00000
15 -10.1129 2.00000
16 -10.0728 2.00000
17 -10.0235 2.00000
18 -9.7910 2.00000
19 -9.6920 2.00000
20 -9.6179 2.00000
21 -7.5855 2.00000
22 -7.1494 2.00000
23 -6.8169 2.00000
24 -6.5885 2.00000
25 -6.4967 2.00000
26 -6.2115 2.00000
27 -6.0258 2.00000
28 -5.7443 2.00000
29 -2.9333 1.02274
30 0.1385 -0.00000
31 0.2453 -0.00000
32 0.6311 -0.00000
33 0.7256 -0.00000
34 1.0862 -0.00000
35 1.4213 -0.00000
36 1.5186 -0.00000
37 1.7423 -0.00000
38 1.7822 -0.00000
39 1.9489 -0.00000
40 2.1433 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2252 2.00000
2 -24.4522 2.00000
3 -24.2759 2.00000
4 -24.2137 2.00000
5 -16.6931 2.00000
6 -16.1128 2.00000
7 -16.0044 2.00000
8 -15.8926 2.00000
9 -12.5851 2.00000
10 -11.3971 2.00000
11 -11.2313 2.00000
12 -11.1816 2.00000
13 -10.3745 2.00000
14 -10.2334 2.00000
15 -10.1111 2.00000
16 -10.0715 2.00000
17 -10.0233 2.00000
18 -9.7899 2.00000
19 -9.6952 2.00000
20 -9.6180 2.00000
21 -7.5866 2.00000
22 -7.1450 2.00000
23 -6.8156 2.00000
24 -6.5886 2.00000
25 -6.5019 2.00000
26 -6.2145 2.00000
27 -6.0249 2.00000
28 -5.7460 2.00000
29 -2.9277 0.97512
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31 0.2998 -0.00000
32 0.4937 -0.00000
33 0.6802 -0.00000
34 1.1016 -0.00000
35 1.4143 -0.00000
36 1.6622 -0.00000
37 1.7400 -0.00000
38 1.8248 -0.00000
39 1.9946 -0.00000
40 2.1715 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4519 2.00000
3 -24.2755 2.00000
4 -24.2133 2.00000
5 -16.6928 2.00000
6 -16.1128 2.00000
7 -16.0043 2.00000
8 -15.8924 2.00000
9 -12.5849 2.00000
10 -11.3971 2.00000
11 -11.2307 2.00000
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13 -10.3731 2.00000
14 -10.2321 2.00000
15 -10.1129 2.00000
16 -10.0710 2.00000
17 -10.0228 2.00000
18 -9.7902 2.00000
19 -9.6946 2.00000
20 -9.6177 2.00000
21 -7.5872 2.00000
22 -7.1447 2.00000
23 -6.8162 2.00000
24 -6.5878 2.00000
25 -6.4973 2.00000
26 -6.2107 2.00000
27 -6.0242 2.00000
28 -5.7447 2.00000
29 -2.9336 1.02510
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31 0.4144 -0.00000
32 0.5026 -0.00000
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34 0.9191 -0.00000
35 0.9727 -0.00000
36 1.2106 -0.00000
37 1.3692 -0.00000
38 2.0934 -0.00000
39 2.2514 -0.00000
40 2.3094 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.347 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.851 -6.827 0.017 0.099 -0.113 -0.013 -0.042 0.042
-6.827 3.811 0.030 -0.046 0.066 -0.002 0.021 -0.024
0.017 0.030 5.764 0.034 0.242 -1.887 -0.022 -0.108
0.099 -0.046 0.034 5.890 0.351 -0.022 -1.934 -0.149
-0.113 0.066 0.242 0.351 5.942 -0.107 -0.149 -1.933
-0.013 -0.002 -1.887 -0.022 -0.107 0.642 0.010 0.043
-0.042 0.021 -0.022 -1.934 -0.149 0.010 0.660 0.059
0.042 -0.024 -0.108 -0.149 -1.933 0.043 0.059 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.80176 350.68670 618.58113 -178.37044 59.68190 -60.67891
Hartree 1508.89370 1168.30365 1345.50258 -128.63055 33.90401 -56.05499
E(xc) -233.53435 -233.64644 -233.60067 -0.00969 0.11785 0.01774
Local -2951.88244 -2149.25626 -2583.93427 302.46842 -88.43148 118.15559
n-local -115.63996 -119.88461 -117.59874 -1.28069 0.57676 -0.02942
augment 21.73777 22.80853 22.07917 0.34460 -0.37090 -0.06778
Kinetic 928.93619 944.71169 933.01224 5.45185 -5.48250 -1.33292
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4398038 -4.0292008 -3.7110279 -0.0265002 -0.0043666 0.0092995
in kB -5.5111756 -6.4554942 -5.9457248 -0.0424581 -0.0069960 0.0148995
external PRESSURE = -5.9707982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.192E+02 0.240E+01 -.125E+02 -.170E+02 -.132E+01 0.420E+00 -.222E+01 -.108E+01 -.528E-02 -.858E-03 0.115E-02
-.127E+03 -.195E+03 -.451E+02 0.147E+03 0.206E+03 0.708E+02 -.194E+02 -.106E+02 -.257E+02 -.108E-01 0.130E-01 0.287E-02
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-----------------------------------------------------------------------------------------------
-.120E+02 -.332E+02 -.118E+02 -.142E-13 0.497E-13 0.128E-12 0.120E+02 0.332E+02 0.118E+02 -.169E-01 -.157E-01 -.424E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09901 6.40475 4.84128 0.077121 -0.031867 0.000828
5.72511 7.89146 4.51971 -0.014979 -0.058509 0.043812
5.49969 6.07014 6.39035 -0.014247 0.006156 -0.039267
5.72315 5.24224 3.82267 -0.073577 0.046448 0.033171
3.50054 6.30611 4.53197 0.011415 0.003242 -0.020750
5.47587 8.64212 3.32813 0.002222 0.041492 -0.025037
6.06169 6.95307 7.36360 -0.040715 -0.015166 0.015803
7.11698 4.89663 3.83900 0.037662 0.018282 -0.041848
2.48163 6.83808 5.37736 -0.058616 -0.086754 0.001663
5.74483 9.68936 3.52607 -0.011935 -0.003844 -0.006381
4.41483 8.59397 3.03305 0.010208 -0.000477 0.007612
6.09284 8.26468 2.49711 0.008229 -0.000229 -0.028908
5.35715 7.75811 7.62885 0.000779 -0.013510 -0.002495
6.99214 7.41068 6.99654 0.031634 0.011704 -0.002188
6.27602 6.35745 8.26240 0.009500 0.013656 -0.005682
7.72024 5.75414 3.50083 0.005491 -0.019636 0.009409
7.25485 4.05529 3.14675 -0.014149 0.014377 0.004290
7.43498 4.59238 4.84640 0.030294 -0.011099 0.035441
2.72612 7.84788 5.74250 0.023085 0.066309 0.008472
2.31324 6.17586 6.24267 0.000867 0.020637 -0.014012
1.55751 6.89490 4.78503 -0.018723 0.003160 0.021825
4.81529 3.65835 3.89359 -0.001569 -0.004371 0.004245
-----------------------------------------------------------------------------------
total drift: -0.014560 0.026589 0.008966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0796413670 eV
energy without entropy= -116.0232685991 energy(sigma->0) = -116.06085044
d Force = 0.6824378E-04[-0.358E-03, 0.494E-03] d Energy = 0.1413098E-03-0.731E-04
d Force =-0.7596059E+00[-0.738E+00,-0.782E+00] d Ewald =-0.7596027E+00-0.323E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5671208E-04 (-0.8811499E-02)
number of electron 57.0000089 magnetization
augmentation part 3.0700678 magnetization
free energy = -0.116079580881E+03 energy without entropy= -0.116023208205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9885462E-04 (-0.1269142E-03)
number of electron 57.0000089 magnetization
augmentation part 3.0696683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
1.3769
free energy = -0.116079679735E+03 energy without entropy= -0.116023307065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 281( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.4639526E-05 (-0.3817103E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0696683 magnetization
free energy = -0.116079675096E+03 energy without entropy= -0.116023302380E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5995 2 -79.7922 3 -79.7719 4 -80.2385 5 -79.7235
6 -58.8642 7 -58.8978 8 -58.9683 9 -58.9172 10 -41.0902
11 -41.1324 12 -41.1478 13 -41.1393 14 -41.1266 15 -41.1454
16 -41.3269 17 -41.2135 18 -41.2075 19 -41.2361 20 -41.1020
21 -41.1769 22 -39.1407
E-fermi : -2.9292 XC(G=0): -2.5318 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2228 2.00000
2 -24.4484 2.00000
3 -24.2725 2.00000
4 -24.2119 2.00000
5 -16.6943 2.00000
6 -16.1157 2.00000
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10 -11.3966 2.00000
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37 1.8482 -0.00000
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40 2.1147 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4488 2.00000
3 -24.2730 2.00000
4 -24.2124 2.00000
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24 -6.5907 2.00000
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27 -6.0254 2.00000
28 -5.7469 2.00000
29 -2.9270 0.98102
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34 1.3447 -0.00000
35 1.3874 -0.00000
36 1.4331 -0.00000
37 1.6118 -0.00000
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39 1.8517 -0.00000
40 2.0893 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2232 2.00000
2 -24.4488 2.00000
3 -24.2729 2.00000
4 -24.2124 2.00000
5 -16.6945 2.00000
6 -16.1160 2.00000
7 -16.0066 2.00000
8 -15.8917 2.00000
9 -12.5858 2.00000
10 -11.3973 2.00000
11 -11.2294 2.00000
12 -11.1808 2.00000
13 -10.3704 2.00000
14 -10.2302 2.00000
15 -10.1163 2.00000
16 -10.0728 2.00000
17 -10.0228 2.00000
18 -9.7909 2.00000
19 -9.6915 2.00000
20 -9.6197 2.00000
21 -7.5891 2.00000
22 -7.1507 2.00000
23 -6.8184 2.00000
24 -6.5909 2.00000
25 -6.4974 2.00000
26 -6.2144 2.00000
27 -6.0264 2.00000
28 -5.7451 2.00000
29 -2.9325 1.02774
30 -0.0844 -0.00000
31 0.3690 -0.00000
32 0.8675 -0.00000
33 0.9416 -0.00000
34 1.1802 -0.00000
35 1.2003 -0.00000
36 1.4576 -0.00000
37 1.5923 -0.00000
38 1.7056 -0.00000
39 2.0191 -0.00000
40 2.2847 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2232 2.00000
2 -24.4488 2.00000
3 -24.2730 2.00000
4 -24.2125 2.00000
5 -16.6943 2.00000
6 -16.1155 2.00000
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10 -11.3969 2.00000
11 -11.2311 2.00000
12 -11.1809 2.00000
13 -10.3713 2.00000
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23 -6.8176 2.00000
24 -6.5907 2.00000
25 -6.5019 2.00000
26 -6.2164 2.00000
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28 -5.7449 2.00000
29 -2.9253 0.96718
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35 1.3536 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2730 2.00000
4 -24.2124 2.00000
5 -16.6938 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2232 2.00000
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3 -24.2730 2.00000
4 -24.2124 2.00000
5 -16.6942 2.00000
6 -16.1156 2.00000
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9 -12.5852 2.00000
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26 -6.2133 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4488 2.00000
3 -24.2729 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2725 2.00000
4 -24.2121 2.00000
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23 -6.8178 2.00000
24 -6.5900 2.00000
25 -6.4986 2.00000
26 -6.2125 2.00000
27 -6.0250 2.00000
28 -5.7450 2.00000
29 -2.9322 1.02511
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36 1.2096 -0.00000
37 1.3653 -0.00000
38 2.0925 -0.00000
39 2.2512 -0.00000
40 2.3070 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.855 -6.830 0.020 0.101 -0.106 -0.014 -0.043 0.040
-6.830 3.813 0.029 -0.047 0.062 -0.001 0.021 -0.022
0.020 0.029 5.771 0.033 0.244 -1.890 -0.022 -0.109
0.101 -0.047 0.033 5.895 0.349 -0.022 -1.935 -0.149
-0.106 0.062 0.244 0.349 5.938 -0.108 -0.148 -1.931
-0.014 -0.001 -1.890 -0.022 -0.108 0.643 0.010 0.043
-0.043 0.021 -0.022 -1.935 -0.148 0.010 0.660 0.059
0.040 -0.022 -0.109 -0.149 -1.931 0.043 0.059 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.95195 350.14389 618.66012 -178.04766 59.76171 -60.26666
Hartree 1509.13312 1167.79190 1345.59675 -128.50611 34.00235 -55.77322
E(xc) -233.52976 -233.64475 -233.59827 -0.00891 0.11863 0.01911
Local -2952.25584 -2148.19378 -2584.09741 302.05266 -88.61877 117.48706
n-local -115.65471 -119.88347 -117.59886 -1.27580 0.57670 -0.03098
augment 21.73923 22.81308 22.08200 0.34299 -0.37115 -0.06918
Kinetic 928.91799 944.76772 933.03032 5.42263 -5.47990 -1.36657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4504919 -3.9578614 -3.6778177 -0.0201952 -0.0104325 -0.0004533
in kB -5.5282998 -6.3411958 -5.8925161 -0.0323563 -0.0167147 -0.0007262
external PRESSURE = -5.9206706 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.191E+02 0.237E+01 -.125E+02 -.169E+02 -.129E+01 0.384E+00 -.223E+01 -.107E+01 -.549E-04 -.331E-03 0.129E-02
-.127E+03 -.196E+03 -.449E+02 0.147E+03 0.206E+03 0.705E+02 -.195E+02 -.106E+02 -.256E+02 -.117E-01 0.528E-02 0.738E-02
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0.389E+02 0.170E+03 0.178E+03 -.623E+02 -.182E+03 -.199E+03 0.234E+02 0.117E+02 0.210E+02 0.938E-02 -.637E-04 -.133E-01
0.190E+03 0.918E+02 0.139E+03 -.197E+03 -.110E+03 -.168E+03 0.673E+01 0.178E+02 0.299E+02 -.159E-02 -.750E-02 -.213E-02
0.735E+00 -.159E+03 0.158E+03 -.188E+01 0.163E+03 -.163E+03 0.115E+01 -.405E+01 0.560E+01 0.170E-02 0.299E-02 0.368E-02
-.820E+02 -.807E+02 -.187E+03 0.849E+02 0.849E+02 0.192E+03 -.292E+01 -.423E+01 -.489E+01 -.309E-02 -.431E-02 -.364E-02
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0.190E+03 -.512E+02 -.847E+02 -.196E+03 0.534E+02 0.887E+02 0.521E+01 -.218E+01 -.400E+01 0.358E-02 0.440E-02 -.110E-02
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0.602E+02 -.270E+02 0.428E+02 -.656E+02 0.268E+02 -.443E+02 0.541E+01 0.204E+00 0.153E+01 -.735E-03 0.635E-03 -.151E-03
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0.295E+02 -.574E+02 -.449E+02 -.331E+02 0.616E+02 0.462E+02 0.354E+01 -.412E+01 -.137E+01 -.180E-02 -.777E-03 -.116E-03
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0.699E+02 -.931E+01 0.257E+02 -.747E+02 0.962E+01 -.287E+02 0.477E+01 -.312E+00 0.307E+01 -.600E-03 -.137E-02 -.317E-04
0.214E+02 0.495E+02 0.975E+01 -.215E+02 -.495E+02 -.977E+01 0.598E-01 -.396E-02 0.308E-01 -.412E-04 -.307E-03 0.532E-03
-----------------------------------------------------------------------------------------------
-.120E+02 -.331E+02 -.118E+02 -.462E-13 -.711E-14 0.338E-13 0.120E+02 0.332E+02 0.118E+02 -.162E-03 -.127E-01 -.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09960 6.40542 4.84159 0.052379 -0.040206 0.004130
5.72604 7.89124 4.51916 -0.019976 -0.031951 0.032052
5.49944 6.07128 6.39066 -0.005582 -0.002180 -0.024211
5.72267 5.24210 3.82371 -0.046636 0.041868 0.023093
3.50078 6.30670 4.53221 0.009343 0.002521 -0.018119
5.47575 8.64203 3.32696 0.007686 0.017850 -0.007986
6.06202 6.95379 7.36416 -0.027803 -0.010394 -0.000290
7.11710 4.89639 3.84029 0.018337 0.010904 -0.025111
2.48076 6.83746 5.37753 -0.026138 -0.056655 -0.004792
5.74541 9.68870 3.52443 -0.008636 0.008329 -0.004056
4.41446 8.59380 3.03382 0.004684 0.001566 0.004439
6.09152 8.26346 2.49557 0.007917 0.001983 -0.027210
5.35870 7.75999 7.62862 -0.002777 -0.012353 -0.002693
6.99365 7.41022 6.99725 0.019357 0.006219 0.001621
6.27539 6.35861 8.26326 0.008632 0.009053 -0.003299
7.72061 5.75290 3.50175 0.010107 -0.004489 0.003261
7.25407 4.05472 3.14884 -0.010720 0.006226 -0.002463
7.43536 4.59262 4.84809 0.024258 -0.008106 0.027177
2.72743 7.84579 5.74715 0.015651 0.050208 0.003761
2.30987 6.17258 6.23951 -0.003263 0.011582 -0.000505
1.55828 6.89916 4.78372 -0.025372 0.001474 0.016212
4.81480 3.65869 3.88757 -0.001446 -0.003450 0.004990
-----------------------------------------------------------------------------------
total drift: -0.014328 0.012165 0.006996
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0796750958 eV
energy without entropy= -116.0233023803 energy(sigma->0) = -116.06088419
d Force = 0.5448702E-04[-0.413E-04, 0.150E-03] d Energy = 0.3372882E-04 0.208E-04
d Force = 0.3136259E+00[ 0.317E+00, 0.310E+00] d Ewald = 0.3136256E+00 0.234E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2046999E-03 (-0.8924672E-02)
number of electron 57.0000089 magnetization
augmentation part 3.0695312 magnetization
free energy = -0.116079884435E+03 energy without entropy= -0.116023511385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1119005E-03 (-0.1425752E-03)
number of electron 57.0000089 magnetization
augmentation part 3.0700501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
1.2147
free energy = -0.116079996336E+03 energy without entropy= -0.116023623318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 3) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1036091E-04 (-0.4862545E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0698013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
0.9134 2.4869
free energy = -0.116079985975E+03 energy without entropy= -0.116023612997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 282( 4) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1685846E-05 (-0.3284758E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0698013 magnetization
free energy = -0.116079987661E+03 energy without entropy= -0.116023614690E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5974 2 -79.7894 3 -79.7694 4 -80.2404 5 -79.7202
6 -58.8643 7 -58.8966 8 -58.9747 9 -58.9173 10 -41.0877
11 -41.1285 12 -41.1446 13 -41.1395 14 -41.1242 15 -41.1438
16 -41.3290 17 -41.2164 18 -41.2058 19 -41.2274 20 -41.1003
21 -41.1733 22 -39.1436
E-fermi : -2.9329 XC(G=0): -2.5339 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2237 2.00000
2 -24.4495 2.00000
3 -24.2708 2.00000
4 -24.2100 2.00000
5 -16.6940 2.00000
6 -16.1148 2.00000
7 -16.0046 2.00000
8 -15.8903 2.00000
9 -12.5845 2.00000
10 -11.3969 2.00000
11 -11.2284 2.00000
12 -11.1792 2.00000
13 -10.3720 2.00000
14 -10.2301 2.00000
15 -10.1114 2.00000
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18 -9.7867 2.00000
19 -9.6906 2.00000
20 -9.6166 2.00000
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23 -6.8172 2.00000
24 -6.5886 2.00000
25 -6.5016 2.00000
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29 -2.9290 0.96686
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33 1.0066 -0.00000
34 1.0628 -0.00000
35 1.1969 -0.00000
36 1.2982 -0.00000
37 1.8484 -0.00000
38 1.9017 -0.00000
39 2.0639 -0.00000
40 2.1136 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4499 2.00000
3 -24.2713 2.00000
4 -24.2105 2.00000
5 -16.6936 2.00000
6 -16.1146 2.00000
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13 -10.3742 2.00000
14 -10.2307 2.00000
15 -10.1125 2.00000
16 -10.0707 2.00000
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18 -9.7871 2.00000
19 -9.6940 2.00000
20 -9.6172 2.00000
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23 -6.8181 2.00000
24 -6.5893 2.00000
25 -6.5038 2.00000
26 -6.2151 2.00000
27 -6.0227 2.00000
28 -5.7456 2.00000
29 -2.9307 0.98107
30 0.0037 -0.00000
31 0.2372 -0.00000
32 0.7947 -0.00000
33 1.0857 -0.00000
34 1.3432 -0.00000
35 1.3861 -0.00000
36 1.4327 -0.00000
37 1.6104 -0.00000
38 1.6361 -0.00000
39 1.8508 -0.00000
40 2.0870 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4499 2.00000
3 -24.2713 2.00000
4 -24.2106 2.00000
5 -16.6942 2.00000
6 -16.1151 2.00000
7 -16.0049 2.00000
8 -15.8904 2.00000
9 -12.5849 2.00000
10 -11.3976 2.00000
11 -11.2288 2.00000
12 -11.1796 2.00000
13 -10.3714 2.00000
14 -10.2296 2.00000
15 -10.1143 2.00000
16 -10.0722 2.00000
17 -10.0220 2.00000
18 -9.7880 2.00000
19 -9.6908 2.00000
20 -9.6172 2.00000
21 -7.5902 2.00000
22 -7.1483 2.00000
23 -6.8192 2.00000
24 -6.5895 2.00000
25 -6.4985 2.00000
26 -6.2124 2.00000
27 -6.0237 2.00000
28 -5.7438 2.00000
29 -2.9362 1.02770
30 -0.0836 -0.00000
31 0.3649 -0.00000
32 0.8694 -0.00000
33 0.9414 -0.00000
34 1.1802 -0.00000
35 1.2007 -0.00000
36 1.4559 -0.00000
37 1.5911 -0.00000
38 1.7058 -0.00000
39 2.0157 -0.00000
40 2.2850 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4499 2.00000
3 -24.2713 2.00000
4 -24.2106 2.00000
5 -16.6941 2.00000
6 -16.1146 2.00000
7 -16.0055 2.00000
8 -15.8905 2.00000
9 -12.5842 2.00000
10 -11.3972 2.00000
11 -11.2305 2.00000
12 -11.1796 2.00000
13 -10.3723 2.00000
14 -10.2319 2.00000
15 -10.1093 2.00000
16 -10.0726 2.00000
17 -10.0221 2.00000
18 -9.7876 2.00000
19 -9.6906 2.00000
20 -9.6173 2.00000
21 -7.5894 2.00000
22 -7.1478 2.00000
23 -6.8184 2.00000
24 -6.5893 2.00000
25 -6.5030 2.00000
26 -6.2145 2.00000
27 -6.0242 2.00000
28 -5.7436 2.00000
29 -2.9291 0.96727
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31 0.1253 -0.00000
32 0.8822 -0.00000
33 1.1735 -0.00000
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35 1.3518 -0.00000
36 1.4504 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2240 2.00000
2 -24.4499 2.00000
3 -24.2713 2.00000
4 -24.2105 2.00000
5 -16.6935 2.00000
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24 -6.5892 2.00000
25 -6.5002 2.00000
26 -6.2122 2.00000
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28 -5.7452 2.00000
29 -2.9370 1.03425
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36 1.4534 -0.00000
37 1.5564 -0.00000
38 1.8394 -0.00000
39 2.0009 -0.00000
40 2.1555 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2240 2.00000
2 -24.4498 2.00000
3 -24.2713 2.00000
4 -24.2105 2.00000
5 -16.6939 2.00000
6 -16.1147 2.00000
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9 -12.5843 2.00000
10 -11.3974 2.00000
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14 -10.2308 2.00000
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18 -9.7884 2.00000
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24 -6.5893 2.00000
25 -6.4991 2.00000
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27 -6.0239 2.00000
28 -5.7434 2.00000
29 -2.9356 1.02269
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40 2.1400 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2241 2.00000
2 -24.4499 2.00000
3 -24.2712 2.00000
4 -24.2106 2.00000
5 -16.6933 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4496 2.00000
3 -24.2709 2.00000
4 -24.2102 2.00000
5 -16.6931 2.00000
6 -16.1142 2.00000
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20 -9.6170 2.00000
21 -7.5920 2.00000
22 -7.1433 2.00000
23 -6.8186 2.00000
24 -6.5885 2.00000
25 -6.4998 2.00000
26 -6.2106 2.00000
27 -6.0223 2.00000
28 -5.7437 2.00000
29 -2.9359 1.02501
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36 1.2080 -0.00000
37 1.3610 -0.00000
38 2.0925 -0.00000
39 2.2492 -0.00000
40 2.3084 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.866 -6.837 0.013 0.099 -0.101 -0.011 -0.042 0.038
-6.837 3.817 0.033 -0.046 0.059 -0.003 0.021 -0.021
0.013 0.033 5.776 0.039 0.238 -1.892 -0.024 -0.106
0.099 -0.046 0.039 5.905 0.348 -0.024 -1.939 -0.148
-0.101 0.059 0.238 0.348 5.938 -0.106 -0.148 -1.931
-0.011 -0.003 -1.892 -0.024 -0.106 0.644 0.011 0.043
-0.042 0.021 -0.024 -1.939 -0.148 0.011 0.662 0.058
0.038 -0.021 -0.106 -0.148 -1.931 0.043 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 825.51067 350.68303 618.89730 -178.36419 59.87527 -60.84178
Hartree 1509.00957 1168.20878 1345.61605 -128.58869 33.95226 -56.07672
E(xc) -233.52778 -233.64118 -233.59535 -0.00909 0.11769 0.01778
Local -2951.75714 -2149.15163 -2584.33285 302.41273 -88.66455 118.31551
n-local -115.64714 -119.85927 -117.56814 -1.29067 0.58917 -0.03906
augment 21.74133 22.81133 22.07839 0.34557 -0.37168 -0.06590
Kinetic 928.92789 944.70522 932.96002 5.46169 -5.48891 -1.31315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4950749 -3.9961909 -3.6970416 -0.0326479 0.0092604 -0.0033135
in kB -5.5997298 -6.4026065 -5.9233162 -0.0523077 0.0148368 -0.0053088
external PRESSURE = -5.9752175 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.122E+02 0.191E+02 0.235E+01 -.125E+02 -.169E+02 -.128E+01 0.359E+00 -.219E+01 -.107E+01 0.787E-03 -.327E-02 0.121E-02
-.127E+03 -.196E+03 -.450E+02 0.146E+03 0.206E+03 0.706E+02 -.194E+02 -.106E+02 -.257E+02 -.629E-02 -.449E-02 0.868E-02
-.163E+01 0.168E+03 -.188E+03 -.521E+01 -.200E+03 0.194E+03 0.683E+01 0.318E+02 -.672E+01 0.289E-02 -.869E-02 -.451E-02
0.388E+02 0.170E+03 0.178E+03 -.621E+02 -.182E+03 -.199E+03 0.234E+02 0.117E+02 0.211E+02 -.825E-02 0.786E-02 -.430E-02
0.190E+03 0.919E+02 0.139E+03 -.197E+03 -.110E+03 -.169E+03 0.672E+01 0.178E+02 0.300E+02 0.407E-02 -.596E-02 -.674E-02
0.605E+00 -.159E+03 0.158E+03 -.174E+01 0.163E+03 -.163E+03 0.114E+01 -.405E+01 0.559E+01 0.263E-03 0.159E-02 0.102E-02
-.820E+02 -.807E+02 -.187E+03 0.848E+02 0.850E+02 0.192E+03 -.291E+01 -.423E+01 -.489E+01 -.380E-02 -.678E-02 -.501E-02
-.189E+03 0.103E+03 0.512E+02 0.196E+03 -.105E+03 -.512E+02 -.700E+01 0.232E+01 0.211E-01 -.187E-02 0.217E-02 -.480E-02
0.190E+03 -.513E+02 -.847E+02 -.196E+03 0.534E+02 0.887E+02 0.521E+01 -.217E+01 -.400E+01 0.307E-02 -.189E-02 -.294E-02
-.163E+02 -.761E+02 0.665E+01 0.176E+02 0.815E+02 -.564E+01 -.138E+01 -.545E+01 -.101E+01 0.262E-03 0.926E-03 0.158E-03
0.601E+02 -.270E+02 0.429E+02 -.655E+02 0.268E+02 -.444E+02 0.540E+01 0.204E+00 0.154E+01 -.849E-03 0.738E-04 -.553E-04
-.375E+02 -.454E+01 0.688E+02 0.406E+02 0.266E+01 -.730E+02 -.312E+01 0.188E+01 0.424E+01 0.765E-03 -.366E-03 -.669E-03
0.296E+02 -.574E+02 -.449E+02 -.332E+02 0.615E+02 0.463E+02 0.354E+01 -.412E+01 -.138E+01 -.417E-03 -.690E-03 -.355E-03
-.686E+02 -.368E+02 -.120E+02 0.734E+02 0.392E+02 0.101E+02 -.477E+01 -.239E+01 0.187E+01 -.142E-03 -.688E-03 -.674E-03
-.220E+02 0.268E+02 -.694E+02 0.231E+02 -.299E+02 0.741E+02 -.111E+01 0.307E+01 -.465E+01 -.476E-03 -.855E-03 -.381E-03
-.631E+02 -.301E+02 0.317E+02 0.662E+02 0.344E+02 -.334E+02 -.312E+01 -.434E+01 0.174E+01 0.255E-03 0.658E-03 -.956E-03
-.298E+02 0.601E+02 0.472E+02 0.305E+02 -.645E+02 -.508E+02 -.720E+00 0.441E+01 0.359E+01 0.433E-04 -.477E-03 -.138E-02
-.475E+02 0.392E+02 -.482E+02 0.492E+02 -.408E+02 0.534E+02 -.165E+01 0.162E+01 -.519E+01 0.271E-03 -.105E-03 0.862E-03
0.209E+02 -.677E+02 -.329E+02 -.197E+02 0.729E+02 0.347E+02 -.116E+01 -.513E+01 -.187E+01 0.551E-03 0.657E-03 0.943E-04
0.383E+02 0.344E+02 -.605E+02 -.392E+02 -.378E+02 0.649E+02 0.871E+00 0.338E+01 -.441E+01 0.201E-03 -.882E-03 0.570E-03
0.699E+02 -.908E+01 0.256E+02 -.747E+02 0.937E+01 -.286E+02 0.478E+01 -.293E+00 0.306E+01 -.551E-03 -.131E-03 -.985E-03
0.214E+02 0.495E+02 0.961E+01 -.215E+02 -.495E+02 -.964E+01 0.598E-01 -.365E-02 0.314E-01 0.200E-04 0.389E-03 -.624E-03
-----------------------------------------------------------------------------------------------
-.120E+02 -.332E+02 -.118E+02 -.107E-12 -.213E-13 -.266E-13 0.120E+02 0.332E+02 0.119E+02 -.919E-02 -.210E-01 -.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09970 6.40428 4.84135 0.035077 -0.010377 0.006669
5.72491 7.89105 4.52008 -0.011092 -0.030980 0.022617
5.49961 6.07017 6.39006 -0.006160 -0.001581 -0.015334
5.72254 5.24276 3.82302 -0.027794 0.014161 0.008135
3.50067 6.30618 4.53175 0.010441 0.000009 -0.011869
5.47596 8.64234 3.32796 0.003668 0.020690 -0.015687
6.06136 6.95298 7.36363 -0.017571 -0.011557 0.003419
7.11722 4.89675 3.83876 0.017768 0.012272 -0.011729
2.48126 6.83733 5.37731 -0.029141 -0.028659 0.001093
5.74475 9.68943 3.52593 -0.009429 -0.000812 -0.003448
4.41487 8.59398 3.03315 0.010813 0.000186 0.007234
6.09287 8.26464 2.49668 0.004395 0.002809 -0.020419
5.35720 7.75806 7.62880 -0.005007 -0.009659 -0.002493
6.99247 7.41074 6.99660 0.014858 0.004781 0.002445
6.27609 6.35762 8.26241 0.007050 0.010360 -0.005013
7.72039 5.75402 3.50092 0.007603 -0.011681 0.005134
7.25467 4.05534 3.14683 -0.015758 0.011823 0.000212
7.43530 4.59229 4.84684 0.022476 -0.004570 0.014275
2.72638 7.84840 5.74280 0.011051 0.027646 -0.004022
2.31301 6.17583 6.24250 -0.000659 0.009271 -0.003546
1.55724 6.89515 4.78517 -0.020510 0.000263 0.018142
4.81524 3.65833 3.89333 -0.002079 -0.004394 0.004186
-----------------------------------------------------------------------------------
total drift: -0.009565 0.019517 0.013662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0799876607 eV
energy without entropy= -116.0236146901 energy(sigma->0) = -116.06119667
d Force = 0.2938289E-03[ 0.221E-03, 0.366E-03] d Energy = 0.3125649E-03-0.187E-04
d Force =-0.3350256E+00[-0.331E+00,-0.339E+00] d Ewald =-0.3350246E+00-0.991E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000313 1 .order -0.000294 -0.000366 -0.000221
(g-gl).g = 0.115E-02 g.g = 0.125E-02 gl.gl = 0.984E-03
g(Force) = 0.125E-02 g(Stress)= 0.000E+00 ortho = 0.128E-03
gamma = 1.17091
trial = 0.26116
opt step = 0.66005 (harmonic = 0.66005) maximal distance =0.01455882
next E = -116.080138 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3553228E-04 (-0.2069614E-01)
number of electron 57.0000090 magnetization
augmentation part 3.0691973 magnetization
free energy = -0.116080021507E+03 energy without entropy= -0.116023648038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2597611E-03 (-0.3347109E-03)
number of electron 57.0000090 magnetization
augmentation part 3.0701551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
1.2053
free energy = -0.116080281268E+03 energy without entropy= -0.116023907846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2278052E-04 (-0.1114783E-04)
number of electron 57.0000090 magnetization
augmentation part 3.0697806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
0.9129 2.4994
free energy = -0.116080258488E+03 energy without entropy= -0.116023885134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 283( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2868916E-05 (-0.7968301E-05)
number of electron 57.0000090 magnetization
augmentation part 3.0697806 magnetization
free energy = -0.116080261357E+03 energy without entropy= -0.116023888016E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5945 2 -79.7859 3 -79.7688 4 -80.2449 5 -79.7166
6 -58.8646 7 -58.8965 8 -58.9823 9 -58.9173 10 -41.0826
11 -41.1227 12 -41.1402 13 -41.1406 14 -41.1214 15 -41.1417
16 -41.3312 17 -41.2200 18 -41.2052 19 -41.2125 20 -41.0983
21 -41.1683 22 -39.1480
E-fermi : -2.9391 XC(G=0): -2.5325 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2259 2.00000
2 -24.4520 2.00000
3 -24.2695 2.00000
4 -24.2079 2.00000
5 -16.6939 2.00000
6 -16.1139 2.00000
7 -16.0024 2.00000
8 -15.8882 2.00000
9 -12.5836 2.00000
10 -11.3978 2.00000
11 -11.2282 2.00000
12 -11.1777 2.00000
13 -10.3737 2.00000
14 -10.2292 2.00000
15 -10.1087 2.00000
16 -10.0709 2.00000
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18 -9.7823 2.00000
19 -9.6898 2.00000
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21 -7.5907 2.00000
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23 -6.8191 2.00000
24 -6.5875 2.00000
25 -6.5038 2.00000
26 -6.2118 2.00000
27 -6.0195 2.00000
28 -5.7419 2.00000
29 -2.9352 0.96701
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31 0.7056 -0.00000
32 0.8710 -0.00000
33 1.0088 -0.00000
34 1.0637 -0.00000
35 1.1958 -0.00000
36 1.2990 -0.00000
37 1.8489 -0.00000
38 1.9031 -0.00000
39 2.0627 -0.00000
40 2.1134 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4524 2.00000
3 -24.2699 2.00000
4 -24.2084 2.00000
5 -16.6934 2.00000
6 -16.1137 2.00000
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10 -11.3975 2.00000
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12 -11.1771 2.00000
13 -10.3759 2.00000
14 -10.2298 2.00000
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17 -10.0210 2.00000
18 -9.7826 2.00000
19 -9.6932 2.00000
20 -9.6139 2.00000
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23 -6.8200 2.00000
24 -6.5882 2.00000
25 -6.5061 2.00000
26 -6.2126 2.00000
27 -6.0194 2.00000
28 -5.7444 2.00000
29 -2.9369 0.98115
30 0.0032 -0.00000
31 0.2401 -0.00000
32 0.7967 -0.00000
33 1.0859 -0.00000
34 1.3421 -0.00000
35 1.3869 -0.00000
36 1.4334 -0.00000
37 1.6120 -0.00000
38 1.6360 -0.00000
39 1.8542 -0.00000
40 2.0837 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4524 2.00000
3 -24.2699 2.00000
4 -24.2084 2.00000
5 -16.6940 2.00000
6 -16.1142 2.00000
7 -16.0027 2.00000
8 -15.8883 2.00000
9 -12.5840 2.00000
10 -11.3985 2.00000
11 -11.2285 2.00000
12 -11.1780 2.00000
13 -10.3731 2.00000
14 -10.2286 2.00000
15 -10.1117 2.00000
16 -10.0715 2.00000
17 -10.0212 2.00000
18 -9.7835 2.00000
19 -9.6900 2.00000
20 -9.6139 2.00000
21 -7.5923 2.00000
22 -7.1450 2.00000
23 -6.8212 2.00000
24 -6.5884 2.00000
25 -6.5007 2.00000
26 -6.2099 2.00000
27 -6.0205 2.00000
28 -5.7427 2.00000
29 -2.9424 1.02762
30 -0.0819 -0.00000
31 0.3632 -0.00000
32 0.8725 -0.00000
33 0.9423 -0.00000
34 1.1812 -0.00000
35 1.2015 -0.00000
36 1.4558 -0.00000
37 1.5910 -0.00000
38 1.7071 -0.00000
39 2.0151 -0.00000
40 2.2862 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4524 2.00000
3 -24.2699 2.00000
4 -24.2085 2.00000
5 -16.6939 2.00000
6 -16.1137 2.00000
7 -16.0033 2.00000
8 -15.8885 2.00000
9 -12.5833 2.00000
10 -11.3981 2.00000
11 -11.2303 2.00000
12 -11.1781 2.00000
13 -10.3740 2.00000
14 -10.2310 2.00000
15 -10.1067 2.00000
16 -10.0719 2.00000
17 -10.0213 2.00000
18 -9.7831 2.00000
19 -9.6898 2.00000
20 -9.6140 2.00000
21 -7.5914 2.00000
22 -7.1445 2.00000
23 -6.8203 2.00000
24 -6.5882 2.00000
25 -6.5053 2.00000
26 -6.2119 2.00000
27 -6.0209 2.00000
28 -5.7425 2.00000
29 -2.9352 0.96741
30 0.0051 -0.00000
31 0.1251 -0.00000
32 0.8841 -0.00000
33 1.1740 -0.00000
34 1.2246 -0.00000
35 1.3507 -0.00000
36 1.4520 -0.00000
37 1.5048 -0.00000
38 1.7281 -0.00000
39 1.7841 -0.00000
40 2.2116 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4524 2.00000
3 -24.2699 2.00000
4 -24.2084 2.00000
5 -16.6933 2.00000
6 -16.1138 2.00000
7 -16.0027 2.00000
8 -15.8900 2.00000
9 -12.5830 2.00000
10 -11.3977 2.00000
11 -11.2284 2.00000
12 -11.1769 2.00000
13 -10.3747 2.00000
14 -10.2286 2.00000
15 -10.1121 2.00000
16 -10.0700 2.00000
17 -10.0208 2.00000
18 -9.7831 2.00000
19 -9.6930 2.00000
20 -9.6139 2.00000
21 -7.5944 2.00000
22 -7.1410 2.00000
23 -6.8209 2.00000
24 -6.5880 2.00000
25 -6.5024 2.00000
26 -6.2096 2.00000
27 -6.0196 2.00000
28 -5.7440 2.00000
29 -2.9431 1.03411
30 0.1757 -0.00000
31 0.2983 -0.00000
32 0.5922 -0.00000
33 0.7985 -0.00000
34 1.1081 -0.00000
35 1.3276 -0.00000
36 1.4538 -0.00000
37 1.5547 -0.00000
38 1.8402 -0.00000
39 2.0061 -0.00000
40 2.1535 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4523 2.00000
3 -24.2699 2.00000
4 -24.2084 2.00000
5 -16.6938 2.00000
6 -16.1138 2.00000
7 -16.0033 2.00000
8 -15.8884 2.00000
9 -12.5834 2.00000
10 -11.3984 2.00000
11 -11.2301 2.00000
12 -11.1780 2.00000
13 -10.3728 2.00000
14 -10.2299 2.00000
15 -10.1092 2.00000
16 -10.0718 2.00000
17 -10.0212 2.00000
18 -9.7839 2.00000
19 -9.6896 2.00000
20 -9.6138 2.00000
21 -7.5924 2.00000
22 -7.1446 2.00000
23 -6.8214 2.00000
24 -6.5882 2.00000
25 -6.5013 2.00000
26 -6.2088 2.00000
27 -6.0207 2.00000
28 -5.7422 2.00000
29 -2.9418 1.02260
30 0.1398 -0.00000
31 0.2466 -0.00000
32 0.6247 -0.00000
33 0.7146 -0.00000
34 1.0894 -0.00000
35 1.4225 -0.00000
36 1.5213 -0.00000
37 1.7408 -0.00000
38 1.7816 -0.00000
39 1.9453 -0.00000
40 2.1405 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2263 2.00000
2 -24.4523 2.00000
3 -24.2698 2.00000
4 -24.2084 2.00000
5 -16.6932 2.00000
6 -16.1133 2.00000
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11 -11.2302 2.00000
12 -11.1772 2.00000
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19 -9.6929 2.00000
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21 -7.5935 2.00000
22 -7.1402 2.00000
23 -6.8200 2.00000
24 -6.5883 2.00000
25 -6.5067 2.00000
26 -6.2119 2.00000
27 -6.0197 2.00000
28 -5.7438 2.00000
29 -2.9362 0.97522
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33 0.6838 -0.00000
34 1.1004 -0.00000
35 1.4088 -0.00000
36 1.6603 -0.00000
37 1.7351 -0.00000
38 1.8152 -0.00000
39 1.9921 -0.00000
40 2.1703 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2260 2.00000
2 -24.4520 2.00000
3 -24.2695 2.00000
4 -24.2081 2.00000
5 -16.6929 2.00000
6 -16.1133 2.00000
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19 -9.6922 2.00000
20 -9.6136 2.00000
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22 -7.1400 2.00000
23 -6.8206 2.00000
24 -6.5874 2.00000
25 -6.5020 2.00000
26 -6.2080 2.00000
27 -6.0190 2.00000
28 -5.7425 2.00000
29 -2.9420 1.02489
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36 1.2076 -0.00000
37 1.3624 -0.00000
38 2.0923 -0.00000
39 2.2475 -0.00000
40 2.3110 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.883 -6.847 0.002 0.095 -0.093 -0.007 -0.040 0.035
-6.847 3.823 0.039 -0.044 0.054 -0.005 0.020 -0.019
0.002 0.039 5.783 0.048 0.228 -1.895 -0.027 -0.102
0.095 -0.044 0.048 5.920 0.346 -0.027 -1.945 -0.147
-0.093 0.054 0.228 0.346 5.936 -0.102 -0.147 -1.930
-0.007 -0.005 -1.895 -0.027 -0.102 0.645 0.012 0.041
-0.040 0.020 -0.027 -1.945 -0.147 0.012 0.664 0.058
0.035 -0.019 -0.102 -0.147 -1.930 0.041 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 824.82954 351.49622 619.26233 -178.84765 60.04988 -61.71751
Hartree 1508.82986 1168.84470 1345.66519 -128.71504 33.87783 -56.53251
E(xc) -233.52253 -233.63368 -233.58859 -0.00922 0.11603 0.01590
Local -2950.99184 -2150.60373 -2584.71097 302.96213 -88.73870 119.56995
n-local -115.63721 -119.82643 -117.51971 -1.31466 0.60942 -0.05097
augment 21.74642 22.81055 22.07475 0.34950 -0.37267 -0.06095
Kinetic 928.94844 944.61827 932.85473 5.52243 -5.50443 -1.23361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5497958 -4.0465674 -3.7147302 -0.0525200 0.0373650 -0.0096974
in kB -5.6874023 -6.4833185 -5.9516565 -0.0841464 0.0598654 -0.0155370
external PRESSURE = -6.0407925 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.192E+02 0.233E+01 -.126E+02 -.170E+02 -.126E+01 0.321E+00 -.214E+01 -.106E+01 0.163E-02 -.589E-02 0.164E-02
-.127E+03 -.196E+03 -.451E+02 0.146E+03 0.206E+03 0.709E+02 -.193E+02 -.106E+02 -.257E+02 -.871E-02 -.863E-02 0.134E-01
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-----------------------------------------------------------------------------------------------
-.119E+02 -.332E+02 -.118E+02 -.284E-13 -.213E-13 -.711E-14 0.120E+02 0.333E+02 0.119E+02 -.136E-01 -.380E-01 -.363E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09986 6.40253 4.84098 0.009212 0.035216 0.010779
5.72318 7.89075 4.52149 -0.004470 -0.028517 0.014056
5.49987 6.06849 6.38914 -0.004655 -0.006861 -0.003047
5.72234 5.24378 3.82196 0.000668 -0.023376 -0.018537
3.50050 6.30538 4.53105 0.012423 -0.006188 -0.004560
5.47628 8.64282 3.32949 -0.002646 0.025415 -0.027674
6.06035 6.95174 7.36282 -0.002477 -0.014580 0.008294
7.11739 4.89730 3.83641 0.018334 0.015603 0.007948
2.48201 6.83713 5.37698 -0.035407 0.012061 0.011008
5.74374 9.69053 3.52822 -0.010528 -0.014403 -0.002084
4.41550 8.59426 3.03211 0.021088 -0.001516 0.011971
6.09493 8.26644 2.49838 -0.000612 0.004392 -0.009436
5.35491 7.75510 7.62907 -0.008092 -0.006194 -0.002011
6.99066 7.41153 6.99561 0.007870 0.002819 0.003850
6.27716 6.35611 8.26110 0.004899 0.012809 -0.007989
7.72005 5.75572 3.49966 0.004072 -0.022021 0.007977
7.25559 4.05627 3.14377 -0.022964 0.020638 0.003992
7.43521 4.59178 4.84492 0.019905 0.001038 -0.005099
2.72478 7.85240 5.73614 0.003983 -0.006563 -0.015766
2.31782 6.18079 6.24705 0.004049 0.007837 -0.009499
1.55565 6.88902 4.78738 -0.011723 -0.001832 0.022410
4.81592 3.65778 3.90213 -0.002928 -0.005777 0.003416
-----------------------------------------------------------------------------------
total drift: -0.007790 0.023836 0.017486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0802613566 eV
energy without entropy= -116.0238880162 energy(sigma->0) = -116.06147024
d Force = 0.2042190E-03[ 0.703E-04, 0.338E-03] d Energy = 0.2736959E-03-0.695E-04
d Force =-0.4971096E+00[-0.488E+00,-0.506E+00] d Ewald =-0.4971056E+00-0.399E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1435418E-04 (-0.1457166E-02)
number of electron 57.0000090 magnetization
augmentation part 3.0695291 magnetization
free energy = -0.116080272842E+03 energy without entropy= -0.116023899387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2074329E-04 (-0.2719263E-04)
number of electron 57.0000090 magnetization
augmentation part 3.0698864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
1.1171
free energy = -0.116080293585E+03 energy without entropy= -0.116023920148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 284( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1707381E-05 (-0.8178976E-06)
number of electron 57.0000090 magnetization
augmentation part 3.0698864 magnetization
free energy = -0.116080291878E+03 energy without entropy= -0.116023918452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5948 2 -79.7845 3 -79.7746 4 -80.2484 5 -79.7185
6 -58.8621 7 -58.8963 8 -58.9810 9 -58.9147 10 -41.0820
11 -41.1201 12 -41.1375 13 -41.1403 14 -41.1193 15 -41.1409
16 -41.3327 17 -41.2215 18 -41.2021 19 -41.2081 20 -41.0968
21 -41.1660 22 -39.1490
E-fermi : -2.9409 XC(G=0): -2.5326 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2280 2.00000
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3 -24.2710 2.00000
4 -24.2087 2.00000
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24 -6.5900 2.00000
25 -6.5017 2.00000
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28 -5.7435 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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39 2.2471 -0.00000
40 2.3116 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.007 0.002
-0.006 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.890 -6.851 -0.001 0.095 -0.090 -0.006 -0.040 0.034
-6.851 3.825 0.041 -0.044 0.053 -0.006 0.020 -0.019
-0.001 0.041 5.785 0.051 0.226 -1.896 -0.028 -0.101
0.095 -0.044 0.051 5.925 0.346 -0.028 -1.947 -0.147
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-0.040 0.020 -0.028 -1.947 -0.147 0.012 0.665 0.058
0.034 -0.019 -0.101 -0.147 -1.930 0.041 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 824.64921 351.70777 619.35876 -178.97463 60.09598 -61.94699
Hartree 1508.79974 1169.03753 1345.71595 -128.74712 33.86523 -56.65098
E(xc) -233.51998 -233.63071 -233.58566 -0.00933 0.11567 0.01541
Local -2950.78482 -2150.99020 -2584.83569 303.10558 -88.76896 119.89598
n-local -115.63965 -119.82063 -117.51405 -1.32021 0.61457 -0.05417
augment 21.75297 22.81542 22.07862 0.35046 -0.37321 -0.05970
Kinetic 928.97198 944.60753 932.84048 5.53760 -5.51269 -1.21217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5230178 -4.0257567 -3.6940592 -0.0576545 0.0365909 -0.0126319
in kB -5.6444992 -6.4499761 -5.9185378 -0.0923727 0.0586252 -0.0202386
external PRESSURE = -6.0043377 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.192E+02 0.232E+01 -.126E+02 -.171E+02 -.126E+01 0.310E+00 -.213E+01 -.105E+01 0.254E-02 -.116E-02 -.221E-02
-.127E+03 -.196E+03 -.451E+02 0.146E+03 0.206E+03 0.709E+02 -.192E+02 -.106E+02 -.257E+02 0.121E-01 0.686E-03 -.114E-01
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-----------------------------------------------------------------------------------------------
-.120E+02 -.333E+02 -.119E+02 -.142E-12 0.284E-13 0.121E-12 0.119E+02 0.333E+02 0.119E+02 0.302E-01 -.723E-02 -.362E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09990 6.40207 4.84088 0.003269 0.046436 0.012439
5.72273 7.89068 4.52186 -0.008392 -0.029654 0.020089
5.49994 6.06804 6.38889 -0.002127 -0.012680 -0.006308
5.72229 5.24405 3.82168 0.006380 -0.025595 -0.024584
3.50046 6.30517 4.53087 0.013946 -0.010639 -0.005739
5.47636 8.64295 3.32989 -0.003530 0.028781 -0.028801
6.06008 6.95141 7.36260 -0.001879 -0.018622 0.007361
7.11744 4.89745 3.83580 0.019239 0.018133 0.009297
2.48221 6.83708 5.37689 -0.036213 0.022450 0.013280
5.74347 9.69082 3.52882 -0.010231 -0.017022 -0.000448
4.41566 8.59434 3.03184 0.023191 -0.001541 0.013924
6.09547 8.26692 2.49882 -0.000878 0.004837 -0.006444
5.35431 7.75432 7.62915 -0.009568 -0.005866 -0.001964
6.99019 7.41173 6.99535 0.006290 0.002090 0.003806
6.27744 6.35572 8.26076 0.004230 0.012862 -0.008764
7.71996 5.75617 3.49933 0.003926 -0.023305 0.008193
7.25583 4.05652 3.14297 -0.024320 0.022590 0.003839
7.43519 4.59165 4.84441 0.020218 0.002221 -0.008283
2.72437 7.85345 5.73440 0.003215 -0.013835 -0.018355
2.31908 6.18209 6.24825 0.006052 0.007033 -0.009629
1.55523 6.88741 4.78796 -0.009794 -0.002487 0.023155
4.81610 3.65763 3.90444 -0.003024 -0.006186 0.003934
-----------------------------------------------------------------------------------
total drift: -0.015121 0.020077 0.006414
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0802918778 eV
energy without entropy= -116.0239184521 energy(sigma->0) = -116.06150074
d Force = 0.2253563E-04[ 0.266E-04, 0.185E-04] d Energy = 0.3052117E-04-0.799E-05
d Force =-0.1276488E+00[-0.127E+00,-0.128E+00] d Ewald =-0.1276487E+00-0.136E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4493300E-04 (-0.5636955E-02)
number of electron 57.0000089 magnetization
augmentation part 3.0693702 magnetization
free energy = -0.116080248652E+03 energy without entropy= -0.116023874967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6469095E-04 (-0.8725734E-04)
number of electron 57.0000089 magnetization
augmentation part 3.0698636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
1.2523
free energy = -0.116080313343E+03 energy without entropy= -0.116023939681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 285( 3) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.4369954E-05 (-0.2624299E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0698636 magnetization
free energy = -0.116080308973E+03 energy without entropy= -0.116023935359E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5936 2 -79.7821 3 -79.7754 4 -80.2512 5 -79.7171
6 -58.8618 7 -58.8958 8 -58.9849 9 -58.9143 10 -41.0797
11 -41.1167 12 -41.1346 13 -41.1405 14 -41.1172 15 -41.1397
16 -41.3342 17 -41.2237 18 -41.2007 19 -41.2000 20 -41.0952
21 -41.1627 22 -39.1513
E-fermi : -2.9442 XC(G=0): -2.5324 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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40 2.3130 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.006 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.015 -0.007 0.002
-0.006 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.015 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.899 -6.856 -0.007 0.094 -0.086 -0.004 -0.040 0.032
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-0.007 0.044 5.789 0.055 0.221 -1.897 -0.030 -0.099
0.094 -0.043 0.055 5.933 0.345 -0.030 -1.950 -0.147
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-0.040 0.020 -0.030 -1.950 -0.147 0.013 0.666 0.058
0.032 -0.018 -0.099 -0.147 -1.930 0.040 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 824.28679 352.12832 619.55229 -179.22856 60.18850 -62.40527
Hartree 1508.70207 1169.37241 1345.74554 -128.81362 33.82687 -56.89055
E(xc) -233.51696 -233.62654 -233.58186 -0.00943 0.11484 0.01441
Local -2950.37205 -2151.74575 -2585.03857 303.39459 -88.80905 120.55327
n-local -115.63422 -119.80238 -117.48939 -1.33251 0.62399 -0.06072
augment 21.75626 22.81564 22.07719 0.35252 -0.37380 -0.05709
Kinetic 928.98352 944.56019 932.78389 5.56889 -5.52176 -1.16999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5470574 -4.0505738 -3.7033837 -0.0681208 0.0495971 -0.0159417
in kB -5.6830150 -6.4897374 -5.9334773 -0.1091416 0.0794634 -0.0255415
external PRESSURE = -6.0354099 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.193E+02 0.231E+01 -.126E+02 -.171E+02 -.125E+01 0.289E+00 -.210E+01 -.104E+01 0.299E-02 -.158E-02 -.253E-02
-.126E+03 -.196E+03 -.452E+02 0.146E+03 0.206E+03 0.710E+02 -.192E+02 -.106E+02 -.258E+02 0.188E-01 0.153E-02 -.170E-01
-.202E+01 0.168E+03 -.188E+03 -.473E+01 -.200E+03 0.194E+03 0.675E+01 0.318E+02 -.673E+01 0.143E-02 0.110E-01 0.104E-01
0.383E+02 0.170E+03 0.179E+03 -.616E+02 -.182E+03 -.200E+03 0.233E+02 0.117E+02 0.211E+02 0.936E-02 -.149E-01 -.570E-03
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-----------------------------------------------------------------------------------------------
-.120E+02 -.333E+02 -.119E+02 0.711E-13 -.497E-13 -.355E-13 0.119E+02 0.333E+02 0.119E+02 0.392E-01 -.854E-02 0.707E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09998 6.40115 4.84068 -0.010126 0.070449 0.014930
5.72182 7.89052 4.52260 -0.005799 -0.029244 0.016352
5.50008 6.06716 6.38841 -0.001623 -0.015975 -0.000717
5.72219 5.24458 3.82113 0.021253 -0.044402 -0.037987
3.50037 6.30475 4.53050 0.014706 -0.014186 -0.002206
5.47653 8.64320 3.33069 -0.006149 0.033046 -0.034386
6.05955 6.95076 7.36218 0.005821 -0.020208 0.010354
7.11753 4.89773 3.83456 0.020444 0.019361 0.017619
2.48261 6.83698 5.37672 -0.039162 0.043437 0.017838
5.74294 9.69140 3.53002 -0.010824 -0.024067 0.000488
4.41599 8.59448 3.03130 0.028308 -0.002367 0.016555
6.09656 8.26787 2.49971 -0.003420 0.005609 -0.000662
5.35311 7.75277 7.62929 -0.011448 -0.004220 -0.001703
6.98924 7.41215 6.99483 0.002657 0.001017 0.004505
6.27800 6.35492 8.26008 0.002909 0.014042 -0.010234
7.71978 5.75707 3.49866 0.002037 -0.028631 0.009694
7.25631 4.05701 3.14136 -0.028123 0.027126 0.005791
7.43514 4.59138 4.84340 0.019012 0.005087 -0.017959
2.72353 7.85554 5.73090 -0.000582 -0.032141 -0.024357
2.32160 6.18470 6.25064 0.008685 0.006745 -0.013265
1.55439 6.88419 4.78912 -0.005054 -0.003590 0.025718
4.81646 3.65734 3.90906 -0.003522 -0.006889 0.003633
-----------------------------------------------------------------------------------
total drift: -0.012497 0.022170 0.005099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0803089732 eV
energy without entropy= -116.0239353592 energy(sigma->0) = -116.06151777
d Force = 0.1956596E-04[-0.141E-04, 0.532E-04] d Energy = 0.1709537E-04 0.247E-05
d Force =-0.2516577E+00[-0.249E+00,-0.254E+00] d Ewald =-0.2516571E+00-0.576E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7981748E-04 (-0.1398234E-01)
number of electron 57.0000089 magnetization
augmentation part 3.0691294 magnetization
free energy = -0.116080393161E+03 energy without entropy= -0.116024018210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1775887E-03 (-0.2270253E-03)
number of electron 57.0000089 magnetization
augmentation part 3.0695527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
1.2044
free energy = -0.116080570749E+03 energy without entropy= -0.116024195775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 286( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8791938E-05 (-0.5940141E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0695527 magnetization
free energy = -0.116080561957E+03 energy without entropy= -0.116024187029E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5905 2 -79.7824 3 -79.7763 4 -80.2502 5 -79.7138
6 -58.8634 7 -58.8952 8 -58.9856 9 -58.9138 10 -41.0843
11 -41.1189 12 -41.1346 13 -41.1387 14 -41.1133 15 -41.1421
16 -41.3401 17 -41.2245 18 -41.2002 19 -41.1983 20 -41.0947
21 -41.1637 22 -39.1516
E-fermi : -2.9461 XC(G=0): -2.5331 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2276 2.00000
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3 -24.2662 2.00000
4 -24.2045 2.00000
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23 -6.8247 2.00000
24 -6.5904 2.00000
25 -6.5047 2.00000
26 -6.2103 2.00000
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28 -5.7430 2.00000
29 -2.9493 1.02719
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.2045 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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25 -6.5061 2.00000
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39 2.2445 -0.00000
40 2.3133 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.006 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.015 -0.006 0.002
-0.006 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.347 0.001 0.001 8.109
-0.010 -0.015 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.912 -6.864 0.002 0.097 -0.081 -0.007 -0.041 0.030
-6.864 3.832 0.038 -0.045 0.047 -0.005 0.020 -0.017
0.002 0.038 5.798 0.053 0.223 -1.901 -0.029 -0.100
0.097 -0.045 0.053 5.938 0.347 -0.029 -1.952 -0.148
-0.081 0.047 0.223 0.347 5.937 -0.100 -0.147 -1.930
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-0.041 0.020 -0.029 -1.952 -0.147 0.013 0.667 0.058
0.030 -0.017 -0.100 -0.148 -1.930 0.040 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 823.81648 352.78771 619.49773 -179.21545 60.09884 -62.79287
Hartree 1508.54481 1169.79186 1345.71428 -128.90857 33.77633 -57.19645
E(xc) -233.51460 -233.62303 -233.57875 -0.00985 0.11466 0.01320
Local -2949.79565 -2152.78367 -2584.95954 303.49547 -88.67140 121.23305
n-local -115.63073 -119.77703 -117.46388 -1.32995 0.61430 -0.06305
augment 21.75836 22.81282 22.07474 0.35295 -0.37306 -0.05485
Kinetic 929.02739 944.51069 932.75259 5.57386 -5.51326 -1.13535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5464095 -4.0331109 -3.7152948 -0.0415341 0.0463978 0.0036802
in kB -5.6819769 -6.4617589 -5.9525611 -0.0665450 0.0743375 0.0058964
external PRESSURE = -6.0320990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.195E+02 0.236E+01 -.126E+02 -.173E+02 -.130E+01 0.280E+00 -.214E+01 -.105E+01 0.313E-02 0.222E-02 -.235E-02
-.126E+03 -.196E+03 -.452E+02 0.145E+03 0.207E+03 0.709E+02 -.191E+02 -.106E+02 -.257E+02 0.301E-01 0.237E-01 -.332E-01
-.219E+01 0.169E+03 -.188E+03 -.452E+01 -.201E+03 0.194E+03 0.672E+01 0.319E+02 -.673E+01 0.203E-02 0.257E-01 0.200E-01
0.383E+02 0.170E+03 0.179E+03 -.616E+02 -.182E+03 -.200E+03 0.233E+02 0.117E+02 0.212E+02 0.281E-02 -.182E-02 0.137E-01
0.191E+03 0.922E+02 0.139E+03 -.198E+03 -.110E+03 -.169E+03 0.674E+01 0.177E+02 0.300E+02 -.731E-02 0.161E-01 0.978E-02
0.261E-01 -.159E+03 0.157E+03 -.114E+01 0.163E+03 -.163E+03 0.111E+01 -.405E+01 0.558E+01 0.161E-02 -.368E-02 -.786E-02
-.818E+02 -.808E+02 -.187E+03 0.847E+02 0.850E+02 0.192E+03 -.288E+01 -.425E+01 -.490E+01 0.748E-02 0.982E-02 0.680E-02
-.189E+03 0.103E+03 0.517E+02 0.196E+03 -.105E+03 -.518E+02 -.701E+01 0.232E+01 0.465E-01 0.332E-02 -.532E-02 0.838E-02
0.190E+03 -.515E+02 -.848E+02 -.195E+03 0.537E+02 0.888E+02 0.519E+01 -.216E+01 -.399E+01 -.568E-02 -.122E-02 0.235E-02
-.161E+02 -.761E+02 0.647E+01 0.175E+02 0.815E+02 -.545E+01 -.136E+01 -.545E+01 -.102E+01 0.642E-03 -.501E-03 -.255E-02
0.599E+02 -.269E+02 0.431E+02 -.653E+02 0.267E+02 -.447E+02 0.539E+01 0.208E+00 0.157E+01 0.890E-03 0.789E-04 -.113E-02
-.377E+02 -.477E+01 0.686E+02 0.408E+02 0.292E+01 -.728E+02 -.313E+01 0.186E+01 0.423E+01 -.174E-02 -.274E-03 -.905E-03
0.298E+02 -.571E+02 -.451E+02 -.334E+02 0.612E+02 0.465E+02 0.356E+01 -.410E+01 -.139E+01 0.289E-02 0.172E-02 0.974E-03
-.684E+02 -.371E+02 -.121E+02 0.732E+02 0.395E+02 0.102E+02 -.474E+01 -.241E+01 0.187E+01 0.557E-03 0.280E-03 0.196E-02
-.223E+02 0.268E+02 -.694E+02 0.234E+02 -.299E+02 0.740E+02 -.114E+01 0.307E+01 -.465E+01 0.421E-03 0.214E-02 0.140E-02
-.630E+02 -.302E+02 0.316E+02 0.662E+02 0.346E+02 -.333E+02 -.311E+01 -.436E+01 0.172E+01 0.104E-02 0.338E-03 0.123E-02
-.298E+02 0.600E+02 0.473E+02 0.305E+02 -.643E+02 -.509E+02 -.728E+00 0.440E+01 0.359E+01 -.566E-04 -.210E-02 0.170E-02
-.475E+02 0.393E+02 -.480E+02 0.492E+02 -.409E+02 0.532E+02 -.164E+01 0.162E+01 -.518E+01 0.423E-03 -.968E-04 0.622E-03
0.212E+02 -.681E+02 -.318E+02 -.201E+02 0.731E+02 0.335E+02 -.112E+01 -.513E+01 -.177E+01 -.228E-03 -.128E-02 0.337E-02
0.378E+02 0.336E+02 -.611E+02 -.386E+02 -.369E+02 0.656E+02 0.817E+00 0.331E+01 -.447E+01 -.301E-02 -.189E-02 -.161E-02
0.701E+02 -.815E+01 0.252E+02 -.749E+02 0.836E+01 -.281E+02 0.480E+01 -.212E+00 0.302E+01 -.154E-03 0.251E-02 -.821E-03
0.213E+02 0.497E+02 0.907E+01 -.213E+02 -.497E+02 -.910E+01 0.595E-01 -.278E-02 0.325E-01 0.580E-04 -.111E-02 -.222E-02
-----------------------------------------------------------------------------------------------
-.121E+02 -.333E+02 -.119E+02 -.188E-12 -.355E-13 -.126E-12 0.120E+02 0.332E+02 0.119E+02 0.392E-01 0.653E-01 0.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09997 6.40062 4.84057 -0.022248 0.055250 0.003306
5.72039 7.88994 4.52392 0.004966 0.006404 -0.010004
5.50027 6.06563 6.38767 0.001689 -0.016840 0.009242
5.72229 5.24485 3.81983 0.024064 -0.042969 -0.034601
3.50041 6.30395 4.52992 -0.003283 -0.010458 0.010720
5.47671 8.64398 3.33149 -0.000741 0.010441 -0.020883
6.05883 6.94953 7.36166 0.011444 -0.008495 0.003195
7.11792 4.89840 3.83292 0.009051 0.006742 0.022344
2.48274 6.83735 5.37667 -0.022657 0.041508 0.012444
5.74201 9.69198 3.53184 -0.007258 -0.019046 0.004942
4.41683 8.59468 3.03069 0.022404 -0.003283 0.015406
6.09814 8.26936 2.50104 -0.005033 0.006144 0.005363
5.35116 7.75037 7.62949 -0.009351 -0.006568 -0.002124
6.98784 7.41279 6.99410 -0.004919 -0.002346 0.006132
6.27888 6.35390 8.25892 0.003107 0.007925 -0.003019
7.71953 5.75807 3.49778 0.007559 -0.023198 0.007697
7.25670 4.05808 3.13901 -0.027448 0.031706 0.008645
7.43530 4.59104 4.84167 0.019662 0.007484 -0.022799
2.72225 7.85832 5.72535 -0.003092 -0.037834 -0.025944
2.32550 6.18871 6.25409 0.010801 0.007374 -0.016046
1.55307 6.87929 4.79118 -0.005766 -0.003151 0.022815
4.81695 3.65682 3.91607 -0.002951 -0.006788 0.003169
-----------------------------------------------------------------------------------
total drift: -0.012557 0.023207 0.007026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0805619574 eV
energy without entropy= -116.0241870290 energy(sigma->0) = -116.06177031
d Force = 0.2506201E-03[ 0.198E-03, 0.304E-03] d Energy = 0.2529842E-03-0.236E-05
d Force =-0.1345154E+00[-0.129E+00,-0.140E+00] d Ewald =-0.1345147E+00-0.706E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000253 1 .order -0.000251 -0.000304 -0.000198
(g-gl).g = 0.158E-02 g.g = 0.130E-02 gl.gl = 0.125E-02
g(Force) = 0.130E-02 g(Stress)= 0.000E+00 ortho =-0.671E-04
gamma = 1.25998
trial = 0.25040
opt step = 0.71663 (harmonic = 0.71663) maximal distance =0.02004202
next E = -116.080744 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3828399E-03 (-0.4849182E-01)
number of electron 57.0000087 magnetization
augmentation part 3.0683556 magnetization
free energy = -0.116080187909E+03 energy without entropy= -0.116023810538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6177704E-03 (-0.7869152E-03)
number of electron 57.0000087 magnetization
augmentation part 3.0691478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
1.1987
free energy = -0.116080805680E+03 energy without entropy= -0.116024428272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.3483038E-04 (-0.2066514E-04)
number of electron 57.0000087 magnetization
augmentation part 3.0689902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7421
0.9686 2.5157
free energy = -0.116080770849E+03 energy without entropy= -0.116024393515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4703641E-05 (-0.1513601E-04)
number of electron 57.0000087 magnetization
augmentation part 3.0686142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
2.4409 0.8896 0.8896
free energy = -0.116080775553E+03 energy without entropy= -0.116024398237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 287( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1475025E-05 (-0.2760740E-05)
number of electron 57.0000087 magnetization
augmentation part 3.0686142 magnetization
free energy = -0.116080774078E+03 energy without entropy= -0.116024396745E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5816 2 -79.7826 3 -79.7737 4 -80.2433 5 -79.7037
6 -58.8697 7 -58.8953 8 -58.9847 9 -58.9143 10 -41.0930
11 -41.1282 12 -41.1411 13 -41.1375 14 -41.1095 15 -41.1462
16 -41.3442 17 -41.2216 18 -41.2013 19 -41.1936 20 -41.0955
21 -41.1661 22 -39.1497
E-fermi : -2.9476 XC(G=0): -2.5368 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2215 2.00000
2 -24.4464 2.00000
3 -24.2554 2.00000
4 -24.1976 2.00000
5 -16.6901 2.00000
6 -16.1155 2.00000
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8 -15.8824 2.00000
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10 -11.3942 2.00000
11 -11.2256 2.00000
12 -11.1650 2.00000
13 -10.3736 2.00000
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26 -6.2160 2.00000
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33 1.0051 -0.00000
34 1.0613 -0.00000
35 1.1952 -0.00000
36 1.2999 -0.00000
37 1.8442 -0.00000
38 1.9055 -0.00000
39 2.0540 -0.00000
40 2.1080 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
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3 -24.2559 2.00000
4 -24.1980 2.00000
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6 -16.1153 2.00000
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17 -10.0154 2.00000
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22 -7.1399 2.00000
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24 -6.5895 2.00000
25 -6.5121 2.00000
26 -6.2167 2.00000
27 -6.0164 2.00000
28 -5.7428 2.00000
29 -2.9455 0.98231
30 -0.0007 -0.00000
31 0.2396 -0.00000
32 0.7956 -0.00000
33 1.0829 -0.00000
34 1.3409 -0.00000
35 1.3862 -0.00000
36 1.4307 -0.00000
37 1.6028 -0.00000
38 1.6303 -0.00000
39 1.8607 -0.00000
40 2.0744 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4468 2.00000
3 -24.2559 2.00000
4 -24.1981 2.00000
5 -16.6903 2.00000
6 -16.1159 2.00000
7 -16.0080 2.00000
8 -15.8825 2.00000
9 -12.5764 2.00000
10 -11.3949 2.00000
11 -11.2260 2.00000
12 -11.1653 2.00000
13 -10.3730 2.00000
14 -10.2230 2.00000
15 -10.1085 2.00000
16 -10.0659 2.00000
17 -10.0156 2.00000
18 -9.7746 2.00000
19 -9.6821 2.00000
20 -9.6097 2.00000
21 -7.5924 2.00000
22 -7.1444 2.00000
23 -6.8246 2.00000
24 -6.5896 2.00000
25 -6.5066 2.00000
26 -6.2140 2.00000
27 -6.0175 2.00000
28 -5.7412 2.00000
29 -2.9507 1.02647
30 -0.0854 -0.00000
31 0.3598 -0.00000
32 0.8748 -0.00000
33 0.9406 -0.00000
34 1.1776 -0.00000
35 1.1982 -0.00000
36 1.4553 -0.00000
37 1.5881 -0.00000
38 1.7054 -0.00000
39 2.0104 -0.00000
40 2.2844 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4468 2.00000
3 -24.2559 2.00000
4 -24.1981 2.00000
5 -16.6902 2.00000
6 -16.1154 2.00000
7 -16.0085 2.00000
8 -15.8826 2.00000
9 -12.5757 2.00000
10 -11.3944 2.00000
11 -11.2277 2.00000
12 -11.1653 2.00000
13 -10.3739 2.00000
14 -10.2255 2.00000
15 -10.1033 2.00000
16 -10.0663 2.00000
17 -10.0158 2.00000
18 -9.7742 2.00000
19 -9.6820 2.00000
20 -9.6097 2.00000
21 -7.5914 2.00000
22 -7.1439 2.00000
23 -6.8237 2.00000
24 -6.5895 2.00000
25 -6.5114 2.00000
26 -6.2161 2.00000
27 -6.0178 2.00000
28 -5.7411 2.00000
29 -2.9439 0.96873
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31 0.1179 -0.00000
32 0.8881 -0.00000
33 1.1709 -0.00000
34 1.2254 -0.00000
35 1.3486 -0.00000
36 1.4487 -0.00000
37 1.5041 -0.00000
38 1.7232 -0.00000
39 1.7776 -0.00000
40 2.2136 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4468 2.00000
3 -24.2560 2.00000
4 -24.1980 2.00000
5 -16.6896 2.00000
6 -16.1155 2.00000
7 -16.0080 2.00000
8 -15.8841 2.00000
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10 -11.3940 2.00000
11 -11.2258 2.00000
12 -11.1643 2.00000
13 -10.3746 2.00000
14 -10.2230 2.00000
15 -10.1091 2.00000
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24 -6.5893 2.00000
25 -6.5084 2.00000
26 -6.2137 2.00000
27 -6.0166 2.00000
28 -5.7425 2.00000
29 -2.9514 1.03278
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31 0.2978 -0.00000
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35 1.3252 -0.00000
36 1.4505 -0.00000
37 1.5489 -0.00000
38 1.8324 -0.00000
39 2.0065 -0.00000
40 2.1507 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4467 2.00000
3 -24.2560 2.00000
4 -24.1981 2.00000
5 -16.6901 2.00000
6 -16.1155 2.00000
7 -16.0086 2.00000
8 -15.8826 2.00000
9 -12.5758 2.00000
10 -11.3947 2.00000
11 -11.2275 2.00000
12 -11.1653 2.00000
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14 -10.2243 2.00000
15 -10.1060 2.00000
16 -10.0662 2.00000
17 -10.0157 2.00000
18 -9.7750 2.00000
19 -9.6817 2.00000
20 -9.6096 2.00000
21 -7.5925 2.00000
22 -7.1440 2.00000
23 -6.8248 2.00000
24 -6.5894 2.00000
25 -6.5073 2.00000
26 -6.2129 2.00000
27 -6.0176 2.00000
28 -5.7408 2.00000
29 -2.9501 1.02134
30 0.1383 -0.00000
31 0.2410 -0.00000
32 0.6244 -0.00000
33 0.7119 -0.00000
34 1.0895 -0.00000
35 1.4224 -0.00000
36 1.5177 -0.00000
37 1.7351 -0.00000
38 1.7790 -0.00000
39 1.9438 -0.00000
40 2.1391 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2219 2.00000
2 -24.4467 2.00000
3 -24.2559 2.00000
4 -24.1981 2.00000
5 -16.6895 2.00000
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10 -11.3933 2.00000
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19 -9.6849 2.00000
20 -9.6097 2.00000
21 -7.5935 2.00000
22 -7.1396 2.00000
23 -6.8234 2.00000
24 -6.5895 2.00000
25 -6.5128 2.00000
26 -6.2160 2.00000
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28 -5.7423 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2216 2.00000
2 -24.4464 2.00000
3 -24.2556 2.00000
4 -24.1977 2.00000
5 -16.6892 2.00000
6 -16.1150 2.00000
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24 -6.5886 2.00000
25 -6.5081 2.00000
26 -6.2121 2.00000
27 -6.0160 2.00000
28 -5.7410 2.00000
29 -2.9504 1.02360
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36 1.2026 -0.00000
37 1.3551 -0.00000
38 2.0907 -0.00000
39 2.2414 -0.00000
40 2.3138 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.002 0.001 -0.010 -0.005 0.001
27.364 38.192 -0.008 -0.003 0.001 -0.015 -0.006 0.002
-0.006 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.347 0.001 0.001 8.109
-0.010 -0.015 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.931 -6.875 0.021 0.099 -0.074 -0.015 -0.042 0.028
-6.875 3.839 0.027 -0.046 0.043 -0.001 0.021 -0.015
0.021 0.027 5.815 0.046 0.228 -1.907 -0.027 -0.102
0.099 -0.046 0.046 5.947 0.350 -0.027 -1.955 -0.149
-0.074 0.043 0.228 0.350 5.938 -0.102 -0.149 -1.930
-0.015 -0.001 -1.907 -0.027 -0.102 0.650 0.012 0.041
-0.042 0.021 -0.027 -1.955 -0.149 0.012 0.668 0.059
0.028 -0.015 -0.102 -0.149 -1.930 0.041 0.059 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 822.92667 353.99958 619.39603 -179.19227 59.93326 -63.50724
Hartree 1508.18476 1170.50914 1345.60763 -129.08202 33.66687 -57.75566
E(xc) -233.51108 -233.61719 -233.57367 -0.01029 0.11379 0.01107
Local -2948.65884 -2154.64962 -2584.77976 303.68878 -88.40148 122.48678
n-local -115.61901 -119.71793 -117.39669 -1.32804 0.59812 -0.06908
augment 21.75862 22.80436 22.06678 0.35411 -0.37170 -0.05038
Kinetic 929.07586 944.39417 932.65751 5.58836 -5.49506 -1.07039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5954858 -4.0299552 -3.7746237 0.0186303 0.0438104 0.0451109
in kB -5.7606058 -6.4567029 -6.0476165 0.0298490 0.0701920 0.0722756
external PRESSURE = -6.0883084 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.198E+02 0.245E+01 -.127E+02 -.176E+02 -.140E+01 0.260E+00 -.222E+01 -.109E+01 0.159E-02 0.160E-02 0.116E-02
-.126E+03 -.197E+03 -.451E+02 0.145E+03 0.207E+03 0.708E+02 -.190E+02 -.107E+02 -.257E+02 -.872E-02 -.875E-02 0.127E-01
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0.382E+02 0.170E+03 0.179E+03 -.615E+02 -.182E+03 -.201E+03 0.233E+02 0.117E+02 0.212E+02 -.598E-03 0.473E-02 -.115E-01
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-----------------------------------------------------------------------------------------------
-.121E+02 -.331E+02 -.119E+02 0.568E-13 0.711E-13 0.391E-13 0.121E+02 0.331E+02 0.119E+02 -.432E-03 -.222E-03 -.279E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09997 6.39963 4.84036 -0.047854 0.015052 -0.033900
5.71771 7.88884 4.52636 0.025180 0.081337 -0.063237
5.50062 6.06278 6.38630 0.008034 -0.027723 0.032332
5.72249 5.24535 3.81742 0.029013 -0.039946 -0.030971
3.50050 6.30245 4.52883 -0.040258 -0.001276 0.035550
5.47704 8.64543 3.33296 0.009683 -0.032228 0.005247
6.05747 6.94724 7.36070 0.021931 0.013568 -0.010754
7.11863 4.89964 3.82986 -0.013144 -0.016883 0.033175
2.48298 6.83803 5.37659 0.007879 0.037968 0.004185
5.74027 9.69306 3.53523 -0.000606 -0.008646 0.013856
4.41840 8.59504 3.02954 0.012848 -0.004385 0.013847
6.10110 8.27214 2.50352 -0.009220 0.008354 0.019230
5.34754 7.74592 7.62985 -0.003905 -0.010939 -0.002048
6.98524 7.41397 6.99274 -0.020279 -0.008204 0.011199
6.28051 6.35199 8.25678 0.004580 -0.002362 0.012217
7.71908 5.75994 3.49614 0.020132 -0.010348 0.004251
7.25742 4.06007 3.13463 -0.025451 0.039748 0.014133
7.43560 4.59041 4.83844 0.020763 0.012321 -0.030916
2.71989 7.86347 5.71500 -0.008475 -0.049901 -0.027757
2.33277 6.19616 6.26050 0.015327 0.011954 -0.023617
1.55062 6.87019 4.79501 -0.004890 -0.002109 0.020573
4.81787 3.65586 3.92910 -0.001289 -0.005353 0.003407
-----------------------------------------------------------------------------------
total drift: -0.016782 0.010660 -0.007390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0807740780 eV
energy without entropy= -116.0243967448 energy(sigma->0) = -116.06198163
d Force = 0.1979975E-03[ 0.281E-04, 0.368E-03] d Energy = 0.2121206E-03-0.141E-04
d Force =-0.2203621E+00[-0.201E+00,-0.240E+00] d Ewald =-0.2203563E+00-0.588E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2083475E-03 (-0.1819989E-01)
number of electron 57.0000088 magnetization
augmentation part 3.0684663 magnetization
free energy = -0.116080983901E+03 energy without entropy= -0.116024605651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 2) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2306214E-03 (-0.2934873E-03)
number of electron 57.0000088 magnetization
augmentation part 3.0689138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
1.2510
free energy = -0.116081214522E+03 energy without entropy= -0.116024836277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 288( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.9592584E-05 (-0.8374682E-05)
number of electron 57.0000088 magnetization
augmentation part 3.0689138 magnetization
free energy = -0.116081204929E+03 energy without entropy= -0.116024826713E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5847 2 -79.7843 3 -79.7747 4 -80.2432 5 -79.7061
6 -58.8672 7 -58.8924 8 -58.9824 9 -58.9131 10 -41.0947
11 -41.1295 12 -41.1418 13 -41.1339 14 -41.1088 15 -41.1452
16 -41.3460 17 -41.2235 18 -41.2017 19 -41.2029 20 -41.0941
21 -41.1661 22 -39.1490
E-fermi : -2.9489 XC(G=0): -2.5355 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2210 2.00000
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3 -24.2556 2.00000
4 -24.1999 2.00000
5 -16.6896 2.00000
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24 -6.5894 2.00000
25 -6.5066 2.00000
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29 -2.9520 1.02620
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35 1.1984 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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38 2.0910 -0.00000
39 2.2407 -0.00000
40 2.3143 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.002 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.008 -0.003 0.001 -0.014 -0.006 0.002
-0.006 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.347 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.140 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.921 -6.869 0.028 0.102 -0.081 -0.017 -0.043 0.030
-6.869 3.835 0.023 -0.048 0.047 0.001 0.022 -0.017
0.028 0.023 5.809 0.042 0.230 -1.905 -0.025 -0.103
0.102 -0.048 0.042 5.936 0.353 -0.025 -1.951 -0.150
-0.081 0.047 0.230 0.353 5.938 -0.103 -0.150 -1.931
-0.017 0.001 -1.905 -0.025 -0.103 0.649 0.011 0.041
-0.043 0.022 -0.025 -1.951 -0.150 0.011 0.666 0.059
0.030 -0.017 -0.103 -0.150 -1.931 0.041 0.059 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 822.61461 354.67824 618.92322 -179.25233 59.65354 -63.92391
Hartree 1507.88490 1171.03512 1345.31865 -129.18764 33.50675 -58.11787
E(xc) -233.51367 -233.61775 -233.57441 -0.01083 0.11323 0.01012
Local -2948.04278 -2155.79492 -2584.01664 303.86685 -87.96742 123.25963
n-local -115.63399 -119.73700 -117.42997 -1.32680 0.58946 -0.07369
augment 21.76165 22.80211 22.06818 0.35386 -0.37062 -0.04917
Kinetic 929.14184 944.37881 932.71046 5.57968 -5.49123 -1.05044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5399078 -4.0078648 -3.7529834 0.0227947 0.0337120 0.0546710
in kB -5.6715600 -6.4213101 -6.0129449 0.0365212 0.0540125 0.0875927
external PRESSURE = -6.0352717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.199E+02 0.254E+01 -.126E+02 -.177E+02 -.148E+01 0.300E+00 -.225E+01 -.109E+01 0.418E-03 0.653E-02 -.387E-02
-.125E+03 -.197E+03 -.453E+02 0.144E+03 0.207E+03 0.711E+02 -.189E+02 -.107E+02 -.258E+02 0.211E-01 -.331E-03 -.176E-01
-.267E+01 0.170E+03 -.188E+03 -.394E+01 -.202E+03 0.194E+03 0.662E+01 0.320E+02 -.670E+01 -.281E-02 0.437E-01 0.632E-02
0.383E+02 0.170E+03 0.179E+03 -.617E+02 -.181E+03 -.201E+03 0.234E+02 0.117E+02 0.212E+02 -.112E-01 0.129E-01 0.245E-01
0.191E+03 0.927E+02 0.139E+03 -.198E+03 -.110E+03 -.169E+03 0.683E+01 0.178E+02 0.300E+02 0.124E-02 0.217E-01 0.313E-03
-.532E+00 -.159E+03 0.157E+03 -.549E+00 0.163E+03 -.162E+03 0.109E+01 -.407E+01 0.558E+01 -.163E-02 -.454E-02 -.658E-02
-.816E+02 -.808E+02 -.187E+03 0.845E+02 0.850E+02 0.192E+03 -.287E+01 -.424E+01 -.490E+01 0.587E-02 0.115E-01 0.695E-02
-.189E+03 0.103E+03 0.519E+02 0.196E+03 -.105E+03 -.520E+02 -.701E+01 0.230E+01 0.387E-01 0.187E-02 -.219E-02 0.792E-02
0.190E+03 -.517E+02 -.847E+02 -.195E+03 0.539E+02 0.887E+02 0.517E+01 -.219E+01 -.399E+01 -.446E-02 -.251E-02 -.485E-03
-.160E+02 -.761E+02 0.627E+01 0.173E+02 0.816E+02 -.521E+01 -.134E+01 -.546E+01 -.104E+01 0.246E-03 -.125E-02 -.248E-02
0.598E+02 -.268E+02 0.433E+02 -.652E+02 0.266E+02 -.449E+02 0.539E+01 0.217E+00 0.159E+01 0.588E-03 -.468E-03 -.417E-03
-.380E+02 -.495E+01 0.684E+02 0.411E+02 0.311E+01 -.726E+02 -.315E+01 0.185E+01 0.422E+01 -.220E-02 -.525E-03 -.682E-03
0.301E+02 -.569E+02 -.453E+02 -.337E+02 0.609E+02 0.467E+02 0.358E+01 -.408E+01 -.140E+01 0.291E-02 0.191E-02 0.637E-03
-.683E+02 -.374E+02 -.121E+02 0.730E+02 0.398E+02 0.102E+02 -.473E+01 -.244E+01 0.186E+01 0.543E-03 0.654E-03 0.177E-02
-.225E+02 0.268E+02 -.694E+02 0.237E+02 -.299E+02 0.741E+02 -.116E+01 0.308E+01 -.465E+01 0.781E-04 0.291E-02 0.109E-02
-.630E+02 -.304E+02 0.316E+02 0.661E+02 0.348E+02 -.333E+02 -.311E+01 -.437E+01 0.171E+01 0.611E-03 0.764E-03 0.126E-02
-.298E+02 0.599E+02 0.475E+02 0.305E+02 -.642E+02 -.510E+02 -.725E+00 0.439E+01 0.361E+01 -.126E-03 -.246E-02 0.140E-02
-.475E+02 0.394E+02 -.479E+02 0.492E+02 -.410E+02 0.531E+02 -.164E+01 0.164E+01 -.518E+01 0.280E-03 0.103E-03 0.106E-02
0.214E+02 -.685E+02 -.308E+02 -.203E+02 0.736E+02 0.325E+02 -.111E+01 -.517E+01 -.168E+01 0.380E-03 -.104E-02 0.349E-02
0.374E+02 0.329E+02 -.617E+02 -.381E+02 -.361E+02 0.662E+02 0.759E+00 0.325E+01 -.451E+01 -.308E-02 -.182E-02 -.235E-02
0.703E+02 -.722E+01 0.248E+02 -.751E+02 0.735E+01 -.277E+02 0.482E+01 -.127E+00 0.298E+01 0.860E-03 0.277E-02 -.113E-02
0.211E+02 0.498E+02 0.854E+01 -.212E+02 -.498E+02 -.857E+01 0.593E-01 -.209E-02 0.334E-01 -.499E-03 -.689E-03 -.255E-02
-----------------------------------------------------------------------------------------------
-.123E+02 -.332E+02 -.119E+02 0.391E-13 -.149E-12 -.639E-13 0.122E+02 0.331E+02 0.119E+02 0.109E-01 0.876E-01 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09939 6.39920 4.83982 -0.028191 -0.005178 -0.032022
5.71635 7.88914 4.52712 0.030184 0.064985 -0.052882
5.50093 6.06068 6.38583 0.004341 -0.015685 0.010719
5.72295 5.24518 3.81555 0.005727 -0.015572 -0.008901
3.50007 6.30151 4.52858 -0.045506 0.001749 0.037621
5.47736 8.64594 3.33394 0.010596 -0.022227 0.007326
6.05689 6.94599 7.35998 0.008575 0.012379 -0.003845
7.11892 4.90021 3.82836 -0.011104 -0.009809 0.014760
2.48322 6.83892 5.37658 0.005758 0.006680 -0.003876
5.73919 9.69363 3.53750 0.001254 -0.006556 0.012766
4.41952 8.59521 3.02899 0.001348 -0.005555 0.009037
6.10283 8.27397 2.50529 -0.003911 0.004740 0.013556
5.34524 7.74303 7.63006 -0.000525 -0.012692 -0.003004
6.98338 7.41461 6.99203 -0.013706 -0.004833 0.005508
6.28158 6.35078 8.25559 0.004511 -0.004077 0.014681
7.71903 5.76097 3.49517 0.020600 -0.010775 0.005329
7.25756 4.06178 3.13208 -0.019884 0.033184 0.011191
7.43603 4.59017 4.83606 0.024504 0.007853 -0.015550
2.71832 7.86608 5.70825 -0.004995 -0.028323 -0.019802
2.33747 6.20094 6.26419 0.015853 0.014742 -0.024047
1.54904 6.86451 4.79764 -0.004686 0.000325 0.018635
4.81843 3.65519 3.93724 -0.000744 -0.005356 0.002801
-----------------------------------------------------------------------------------
total drift: -0.013457 0.014352 -0.005134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0812049294 eV
energy without entropy= -116.0248267133 energy(sigma->0) = -116.06241219
d Force = 0.4172883E-03[ 0.344E-03, 0.491E-03] d Energy = 0.4308514E-03-0.136E-04
d Force = 0.1062163E+00[ 0.114E+00, 0.984E-01] d Ewald = 0.1062154E+00 0.848E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000431 1 .order -0.000417 -0.000491 -0.000344
(g-gl).g = 0.151E-02 g.g = 0.190E-02 gl.gl = 0.130E-02
g(Force) = 0.190E-02 g(Stress)= 0.000E+00 ortho = 0.603E-04
gamma = 1.16304
trial = 0.24887
opt step = 0.82891 (harmonic = 0.82891) maximal distance =0.02709767
next E = -116.081592 (d E = -0.00082)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6199043E-03 (-0.9830294E-01)
number of electron 57.0000091 magnetization
augmentation part 3.0676667 magnetization
free energy = -0.116080594618E+03 energy without entropy= -0.116024214273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 2) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1197110E-02 (-0.1547431E-02)
number of electron 57.0000091 magnetization
augmentation part 3.0687982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781
free energy = -0.116081791727E+03 energy without entropy= -0.116025411442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5694485E-04 (-0.4651705E-04)
number of electron 57.0000091 magnetization
augmentation part 3.0686149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
0.9744 2.4506
free energy = -0.116081734783E+03 energy without entropy= -0.116025354612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4451439E-05 (-0.1866289E-04)
number of electron 57.0000091 magnetization
augmentation part 3.0681694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.4651 0.9736 0.9736
free energy = -0.116081739234E+03 energy without entropy= -0.116025359038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 289( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4391145E-06 (-0.3504022E-05)
number of electron 57.0000091 magnetization
augmentation part 3.0681694 magnetization
free energy = -0.116081739673E+03 energy without entropy= -0.116025359446E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5920 2 -79.7904 3 -79.7693 4 -80.2367 5 -79.7091
6 -58.8679 7 -58.8895 8 -58.9749 9 -58.9159 10 -41.0931
11 -41.1378 12 -41.1499 13 -41.1296 14 -41.1138 15 -41.1431
16 -41.3401 17 -41.2218 18 -41.2116 19 -41.2209 20 -41.0961
21 -41.1694 22 -39.1471
E-fermi : -2.9516 XC(G=0): -2.5305 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2170 2.00000
2 -24.4452 2.00000
3 -24.2538 2.00000
4 -24.2039 2.00000
5 -16.6877 2.00000
6 -16.1140 2.00000
7 -16.0085 2.00000
8 -15.8859 2.00000
9 -12.5766 2.00000
10 -11.3927 2.00000
11 -11.2260 2.00000
12 -11.1639 2.00000
13 -10.3741 2.00000
14 -10.2258 2.00000
15 -10.1070 2.00000
16 -10.0648 2.00000
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18 -9.7806 2.00000
19 -9.6826 2.00000
20 -9.6082 2.00000
21 -7.5805 2.00000
22 -7.1470 2.00000
23 -6.8206 2.00000
24 -6.5853 2.00000
25 -6.5087 2.00000
26 -6.2211 2.00000
27 -6.0184 2.00000
28 -5.7432 2.00000
29 -2.9480 0.96932
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31 0.7043 -0.00000
32 0.8764 -0.00000
33 1.0043 -0.00000
34 1.0634 -0.00000
35 1.1994 -0.00000
36 1.3102 -0.00000
37 1.8429 -0.00000
38 1.9145 -0.00000
39 2.0579 -0.00000
40 2.1056 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4456 2.00000
3 -24.2543 2.00000
4 -24.2044 2.00000
5 -16.6873 2.00000
6 -16.1138 2.00000
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12 -11.1632 2.00000
13 -10.3762 2.00000
14 -10.2264 2.00000
15 -10.1083 2.00000
16 -10.0640 2.00000
17 -10.0171 2.00000
18 -9.7810 2.00000
19 -9.6860 2.00000
20 -9.6088 2.00000
21 -7.5837 2.00000
22 -7.1432 2.00000
23 -6.8217 2.00000
24 -6.5860 2.00000
25 -6.5110 2.00000
26 -6.2218 2.00000
27 -6.0183 2.00000
28 -5.7455 2.00000
29 -2.9496 0.98321
30 0.0039 -0.00000
31 0.2408 -0.00000
32 0.7962 -0.00000
33 1.0827 -0.00000
34 1.3443 -0.00000
35 1.3905 -0.00000
36 1.4347 -0.00000
37 1.6062 -0.00000
38 1.6326 -0.00000
39 1.8709 -0.00000
40 2.0701 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4456 2.00000
3 -24.2542 2.00000
4 -24.2044 2.00000
5 -16.6879 2.00000
6 -16.1144 2.00000
7 -16.0088 2.00000
8 -15.8860 2.00000
9 -12.5770 2.00000
10 -11.3934 2.00000
11 -11.2263 2.00000
12 -11.1642 2.00000
13 -10.3735 2.00000
14 -10.2251 2.00000
15 -10.1101 2.00000
16 -10.0655 2.00000
17 -10.0173 2.00000
18 -9.7819 2.00000
19 -9.6828 2.00000
20 -9.6088 2.00000
21 -7.5823 2.00000
22 -7.1480 2.00000
23 -6.8228 2.00000
24 -6.5861 2.00000
25 -6.5054 2.00000
26 -6.2191 2.00000
27 -6.0193 2.00000
28 -5.7440 2.00000
29 -2.9546 1.02556
30 -0.0854 -0.00000
31 0.3688 -0.00000
32 0.8745 -0.00000
33 0.9429 -0.00000
34 1.1785 -0.00000
35 1.1981 -0.00000
36 1.4614 -0.00000
37 1.5904 -0.00000
38 1.7089 -0.00000
39 2.0162 -0.00000
40 2.2897 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4456 2.00000
3 -24.2543 2.00000
4 -24.2044 2.00000
5 -16.6878 2.00000
6 -16.1138 2.00000
7 -16.0093 2.00000
8 -15.8861 2.00000
9 -12.5764 2.00000
10 -11.3930 2.00000
11 -11.2280 2.00000
12 -11.1643 2.00000
13 -10.3744 2.00000
14 -10.2276 2.00000
15 -10.1049 2.00000
16 -10.0659 2.00000
17 -10.0174 2.00000
18 -9.7815 2.00000
19 -9.6827 2.00000
20 -9.6089 2.00000
21 -7.5812 2.00000
22 -7.1475 2.00000
23 -6.8218 2.00000
24 -6.5860 2.00000
25 -6.5103 2.00000
26 -6.2212 2.00000
27 -6.0197 2.00000
28 -5.7439 2.00000
29 -2.9480 0.96971
30 0.0079 -0.00000
31 0.1200 -0.00000
32 0.8896 -0.00000
33 1.1709 -0.00000
34 1.2294 -0.00000
35 1.3530 -0.00000
36 1.4525 -0.00000
37 1.5097 -0.00000
38 1.7297 -0.00000
39 1.7801 -0.00000
40 2.2180 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4455 2.00000
3 -24.2543 2.00000
4 -24.2043 2.00000
5 -16.6872 2.00000
6 -16.1140 2.00000
7 -16.0087 2.00000
8 -15.8877 2.00000
9 -12.5760 2.00000
10 -11.3926 2.00000
11 -11.2262 2.00000
12 -11.1630 2.00000
13 -10.3751 2.00000
14 -10.2252 2.00000
15 -10.1106 2.00000
16 -10.0640 2.00000
17 -10.0170 2.00000
18 -9.7815 2.00000
19 -9.6857 2.00000
20 -9.6090 2.00000
21 -7.5845 2.00000
22 -7.1437 2.00000
23 -6.8227 2.00000
24 -6.5858 2.00000
25 -6.5071 2.00000
26 -6.2188 2.00000
27 -6.0184 2.00000
28 -5.7452 2.00000
29 -2.9553 1.03179
30 0.1746 -0.00000
31 0.2986 -0.00000
32 0.5942 -0.00000
33 0.7971 -0.00000
34 1.1142 -0.00000
35 1.3286 -0.00000
36 1.4515 -0.00000
37 1.5474 -0.00000
38 1.8333 -0.00000
39 2.0130 -0.00000
40 2.1553 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4455 2.00000
3 -24.2543 2.00000
4 -24.2044 2.00000
5 -16.6876 2.00000
6 -16.1140 2.00000
7 -16.0093 2.00000
8 -15.8861 2.00000
9 -12.5764 2.00000
10 -11.3933 2.00000
11 -11.2278 2.00000
12 -11.1642 2.00000
13 -10.3732 2.00000
14 -10.2264 2.00000
15 -10.1075 2.00000
16 -10.0658 2.00000
17 -10.0173 2.00000
18 -9.7823 2.00000
19 -9.6823 2.00000
20 -9.6088 2.00000
21 -7.5824 2.00000
22 -7.1476 2.00000
23 -6.8230 2.00000
24 -6.5859 2.00000
25 -6.5061 2.00000
26 -6.2180 2.00000
27 -6.0195 2.00000
28 -5.7436 2.00000
29 -2.9540 1.02033
30 0.1384 -0.00000
31 0.2414 -0.00000
32 0.6294 -0.00000
33 0.7249 -0.00000
34 1.0878 -0.00000
35 1.4219 -0.00000
36 1.5162 -0.00000
37 1.7378 -0.00000
38 1.7807 -0.00000
39 1.9497 -0.00000
40 2.1430 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2174 2.00000
2 -24.4455 2.00000
3 -24.2542 2.00000
4 -24.2044 2.00000
5 -16.6870 2.00000
6 -16.1134 2.00000
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8 -15.8877 2.00000
9 -12.5754 2.00000
10 -11.3919 2.00000
11 -11.2279 2.00000
12 -11.1633 2.00000
13 -10.3760 2.00000
14 -10.2275 2.00000
15 -10.1058 2.00000
16 -10.0646 2.00000
17 -10.0170 2.00000
18 -9.7812 2.00000
19 -9.6856 2.00000
20 -9.6089 2.00000
21 -7.5835 2.00000
22 -7.1429 2.00000
23 -6.8217 2.00000
24 -6.5861 2.00000
25 -6.5117 2.00000
26 -6.2211 2.00000
27 -6.0185 2.00000
28 -5.7450 2.00000
29 -2.9489 0.97739
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32 0.5008 -0.00000
33 0.6750 -0.00000
34 1.0959 -0.00000
35 1.4129 -0.00000
36 1.6673 -0.00000
37 1.7291 -0.00000
38 1.8210 -0.00000
39 1.9927 -0.00000
40 2.1672 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4452 2.00000
3 -24.2539 2.00000
4 -24.2040 2.00000
5 -16.6868 2.00000
6 -16.1134 2.00000
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9 -12.5752 2.00000
10 -11.3919 2.00000
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13 -10.3745 2.00000
14 -10.2262 2.00000
15 -10.1077 2.00000
16 -10.0641 2.00000
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18 -9.7815 2.00000
19 -9.6849 2.00000
20 -9.6087 2.00000
21 -7.5842 2.00000
22 -7.1426 2.00000
23 -6.8224 2.00000
24 -6.5851 2.00000
25 -6.5068 2.00000
26 -6.2172 2.00000
27 -6.0178 2.00000
28 -5.7438 2.00000
29 -2.9543 1.02269
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31 0.4142 -0.00000
32 0.5083 -0.00000
33 0.6956 -0.00000
34 0.9217 -0.00000
35 0.9705 -0.00000
36 1.2015 -0.00000
37 1.3665 -0.00000
38 2.0903 -0.00000
39 2.2397 -0.00000
40 2.3148 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.008 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.139 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.872 -6.840 0.046 0.098 -0.099 -0.024 -0.042 0.038
-6.840 3.818 0.012 -0.045 0.057 0.005 0.021 -0.021
0.046 0.012 5.790 0.034 0.235 -1.898 -0.022 -0.105
0.098 -0.045 0.034 5.901 0.357 -0.022 -1.937 -0.151
-0.099 0.057 0.235 0.357 5.933 -0.105 -0.151 -1.929
-0.024 0.005 -1.898 -0.022 -0.105 0.646 0.010 0.042
-0.042 0.021 -0.022 -1.937 -0.151 0.010 0.661 0.060
0.038 -0.021 -0.105 -0.151 -1.929 0.042 0.060 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 821.85114 356.23904 617.81778 -179.38916 58.99336 -64.88943
Hartree 1507.11437 1172.17155 1344.57136 -129.42507 33.11186 -58.94014
E(xc) -233.52048 -233.61969 -233.57659 -0.01141 0.11113 0.00822
Local -2946.54452 -2158.39791 -2582.19489 304.27709 -86.92407 125.03991
n-local -115.64855 -119.76062 -117.48447 -1.32199 0.57051 -0.08066
augment 21.75956 22.78790 22.06280 0.35369 -0.36781 -0.04588
Kinetic 929.23694 944.30256 932.77462 5.56610 -5.47454 -1.00636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5040050 -4.0296335 -3.7818568 0.0492477 0.0204494 0.0856725
in kB -5.6140373 -6.4561875 -6.0592052 0.0789036 0.0327635 0.1372625
external PRESSURE = -6.0431433 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 0.202E+02 0.274E+01 -.124E+02 -.180E+02 -.167E+01 0.390E+00 -.230E+01 -.110E+01 -.134E-02 0.216E-02 0.124E-03
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0.386E+02 0.169E+03 0.180E+03 -.621E+02 -.181E+03 -.201E+03 0.234E+02 0.117E+02 0.213E+02 0.643E-02 -.302E-02 -.210E-01
0.192E+03 0.933E+02 0.139E+03 -.199E+03 -.111E+03 -.169E+03 0.694E+01 0.179E+02 0.299E+02 -.331E-02 -.120E-02 -.403E-02
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0.704E+02 -.637E+01 0.244E+02 -.753E+02 0.642E+01 -.273E+02 0.484E+01 -.458E-01 0.295E+01 0.209E-04 0.972E-03 -.509E-03
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-----------------------------------------------------------------------------------------------
-.125E+02 -.333E+02 -.118E+02 -.107E-13 -.213E-13 0.128E-12 0.125E+02 0.332E+02 0.118E+02 -.126E-01 0.106E-01 -.398E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09805 6.39818 4.83857 0.020859 -0.049224 -0.029748
5.71319 7.88984 4.52889 0.034914 0.034516 -0.032259
5.50167 6.05579 6.38475 -0.003642 -0.010393 -0.035417
5.72404 5.24479 3.81119 -0.049188 0.040001 0.032994
3.49906 6.29931 4.52801 -0.062769 0.008961 0.041415
5.47811 8.64714 3.33622 0.008972 -0.000943 0.012034
6.05554 6.94306 7.35828 -0.016236 0.013463 0.012669
7.11959 4.90154 3.82486 -0.009322 0.005021 -0.026601
2.48378 6.84097 5.37658 -0.002795 -0.068184 -0.020095
5.73666 9.69496 3.54278 0.005326 -0.000458 0.010171
4.42214 8.59561 3.02772 -0.022690 -0.007725 -0.001529
6.10685 8.27823 2.50942 0.006864 -0.002543 0.003531
5.33989 7.73628 7.63053 0.010463 -0.017372 -0.004134
6.97905 7.41610 6.99038 -0.000588 0.003970 -0.004793
6.28408 6.34795 8.25282 0.005750 -0.004629 0.020626
7.71893 5.76339 3.49291 0.024154 -0.008949 0.008068
7.25789 4.06578 3.12614 -0.005830 0.016449 0.003608
7.43704 4.58960 4.83052 0.032342 -0.001765 0.020716
2.71465 7.87214 5.69250 0.001288 0.019137 -0.002687
2.34842 6.21206 6.27281 0.018383 0.027814 -0.031642
1.54535 6.85127 4.80376 0.002782 0.006343 0.020457
4.81973 3.65365 3.95620 0.000963 -0.003489 0.002615
-----------------------------------------------------------------------------------
total drift: -0.010471 0.004444 -0.011986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0817396731 eV
energy without entropy= -116.0253594460 energy(sigma->0) = -116.06294626
d Force = 0.5047783E-03[ 0.209E-03, 0.801E-03] d Energy = 0.5347437E-03-0.300E-04
d Force = 0.3081120E+00[ 0.350E+00, 0.266E+00] d Ewald = 0.3081074E+00 0.451E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1111784E-03 (-0.1230718E-01)
number of electron 57.0000093 magnetization
augmentation part 3.0680968 magnetization
free energy = -0.116081628056E+03 energy without entropy= -0.116025247108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1590710E-03 (-0.1993455E-03)
number of electron 57.0000093 magnetization
augmentation part 3.0684508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
1.2548
free energy = -0.116081787127E+03 energy without entropy= -0.116025406167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 290( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5638592E-05 (-0.5460001E-05)
number of electron 57.0000093 magnetization
augmentation part 3.0684508 magnetization
free energy = -0.116081781488E+03 energy without entropy= -0.116025400542E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5941 2 -79.7913 3 -79.7695 4 -80.2364 5 -79.7109
6 -58.8673 7 -58.8871 8 -58.9741 9 -58.9166 10 -41.0950
11 -41.1391 12 -41.1508 13 -41.1265 14 -41.1133 15 -41.1422
16 -41.3414 17 -41.2234 18 -41.2117 19 -41.2286 20 -41.0948
21 -41.1690 22 -39.1467
E-fermi : -2.9530 XC(G=0): -2.5297 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4454 2.00000
3 -24.2536 2.00000
4 -24.2052 2.00000
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40 2.1047 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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35 1.3909 -0.00000
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40 2.0692 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4458 2.00000
3 -24.2540 2.00000
4 -24.2057 2.00000
5 -16.6873 2.00000
6 -16.1140 2.00000
7 -16.0086 2.00000
8 -15.8868 2.00000
9 -12.5771 2.00000
10 -11.3931 2.00000
11 -11.2262 2.00000
12 -11.1642 2.00000
13 -10.3739 2.00000
14 -10.2260 2.00000
15 -10.1106 2.00000
16 -10.0653 2.00000
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19 -9.6830 2.00000
20 -9.6085 2.00000
21 -7.5804 2.00000
22 -7.1490 2.00000
23 -6.8228 2.00000
24 -6.5857 2.00000
25 -6.5052 2.00000
26 -6.2203 2.00000
27 -6.0200 2.00000
28 -5.7449 2.00000
29 -2.9560 1.02533
30 -0.0851 -0.00000
31 0.3698 -0.00000
32 0.8745 -0.00000
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35 1.1981 -0.00000
36 1.4618 -0.00000
37 1.5905 -0.00000
38 1.7099 -0.00000
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40 2.2908 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4458 2.00000
3 -24.2541 2.00000
4 -24.2057 2.00000
5 -16.6872 2.00000
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12 -11.1643 2.00000
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24 -6.5856 2.00000
25 -6.5102 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2541 2.00000
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28 -5.7460 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2165 2.00000
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3 -24.2541 2.00000
4 -24.2056 2.00000
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6 -16.1136 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2540 2.00000
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band No. band energies occupation
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3 -24.2537 2.00000
4 -24.2053 2.00000
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24 -6.5848 2.00000
25 -6.5067 2.00000
26 -6.2184 2.00000
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36 1.2007 -0.00000
37 1.3682 -0.00000
38 2.0902 -0.00000
39 2.2387 -0.00000
40 2.3149 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.002 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.006 0.002
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.002 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.006 0.001 8.110 0.001 0.001 15.139 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.858 -6.831 0.050 0.102 -0.106 -0.026 -0.043 0.040
-6.831 3.813 0.009 -0.048 0.061 0.006 0.022 -0.022
0.050 0.009 5.784 0.031 0.236 -1.896 -0.021 -0.105
0.102 -0.048 0.031 5.892 0.359 -0.021 -1.934 -0.152
-0.106 0.061 0.236 0.359 5.933 -0.105 -0.152 -1.928
-0.026 0.006 -1.896 -0.021 -0.105 0.645 0.010 0.042
-0.043 0.022 -0.021 -1.934 -0.152 0.010 0.660 0.060
0.040 -0.022 -0.105 -0.152 -1.928 0.042 0.060 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 821.56977 356.78251 617.42678 -179.43641 58.75783 -65.22802
Hartree 1506.85085 1172.58756 1344.33002 -129.51309 32.97687 -59.23404
E(xc) -233.52119 -233.61878 -233.57571 -0.01185 0.11070 0.00748
Local -2946.00067 -2159.31116 -2581.56433 304.42309 -86.55909 125.66650
n-local -115.65913 -119.77307 -117.50946 -1.32068 0.56239 -0.08322
augment 21.76145 22.78558 22.06328 0.35362 -0.36701 -0.04493
Kinetic 929.28463 944.28448 932.81133 5.55819 -5.47078 -0.99075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4667659 -4.0153529 -3.7705675 0.0528795 0.0109000 0.0930236
in kB -5.5543738 -6.4333074 -6.0411177 0.0847223 0.0174637 0.1490402
external PRESSURE = -6.0095996 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 0.203E+02 0.281E+01 -.123E+02 -.180E+02 -.174E+01 0.423E+00 -.232E+01 -.110E+01 -.886E-03 0.598E-02 -.342E-02
-.124E+03 -.196E+03 -.462E+02 0.143E+03 0.207E+03 0.721E+02 -.187E+02 -.107E+02 -.259E+02 0.161E-01 0.295E-04 -.146E-01
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0.387E+02 0.169E+03 0.180E+03 -.623E+02 -.180E+03 -.201E+03 0.235E+02 0.117E+02 0.213E+02 -.112E-01 0.115E-01 0.192E-01
0.192E+03 0.935E+02 0.139E+03 -.199E+03 -.111E+03 -.169E+03 0.698E+01 0.180E+02 0.299E+02 0.358E-03 0.185E-01 -.531E-03
-.104E+01 -.159E+03 0.157E+03 -.868E-02 0.163E+03 -.162E+03 0.106E+01 -.407E+01 0.560E+01 -.218E-02 -.406E-02 -.524E-02
-.815E+02 -.809E+02 -.187E+03 0.843E+02 0.851E+02 0.192E+03 -.287E+01 -.425E+01 -.487E+01 0.417E-02 0.971E-02 0.497E-02
-.189E+03 0.102E+03 0.520E+02 0.196E+03 -.104E+03 -.520E+02 -.700E+01 0.230E+01 -.485E-02 0.106E-02 -.112E-02 0.627E-02
0.190E+03 -.522E+02 -.846E+02 -.195E+03 0.543E+02 0.886E+02 0.515E+01 -.228E+01 -.400E+01 -.388E-02 -.135E-02 -.455E-03
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0.598E+02 -.268E+02 0.436E+02 -.652E+02 0.265E+02 -.453E+02 0.540E+01 0.222E+00 0.162E+01 0.234E-03 -.498E-03 -.251E-03
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0.304E+02 -.565E+02 -.455E+02 -.340E+02 0.606E+02 0.469E+02 0.360E+01 -.404E+01 -.142E+01 0.219E-02 0.157E-02 0.389E-03
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0.705E+02 -.607E+01 0.242E+02 -.753E+02 0.610E+01 -.272E+02 0.485E+01 -.179E-01 0.294E+01 0.927E-03 0.241E-02 -.902E-03
0.210E+02 0.499E+02 0.790E+01 -.211E+02 -.499E+02 -.793E+01 0.588E-01 -.446E-03 0.345E-01 -.686E-03 -.423E-03 -.234E-02
-----------------------------------------------------------------------------------------------
-.126E+02 -.333E+02 -.118E+02 -.110E-12 -.639E-13 0.986E-13 0.126E+02 0.333E+02 0.118E+02 -.638E-03 0.778E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09758 6.39783 4.83812 0.038239 -0.063918 -0.028335
5.71207 7.89008 4.52952 0.039569 0.022908 -0.024433
5.50192 6.05407 6.38436 -0.007181 -0.001006 -0.053915
5.72443 5.24465 3.80966 -0.067606 0.058251 0.050351
3.49871 6.29854 4.52781 -0.068687 0.011627 0.043753
5.47837 8.64756 3.33703 0.008816 0.007395 0.014766
6.05507 6.94203 7.35769 -0.026537 0.011646 0.018330
7.11982 4.90201 3.82363 -0.008461 0.011578 -0.042110
2.48398 6.84170 5.37658 -0.004988 -0.091407 -0.024231
5.73577 9.69543 3.54465 0.006471 -0.000134 0.009054
4.42307 8.59575 3.02728 -0.031188 -0.008882 -0.005280
6.10827 8.27974 2.51087 0.010576 -0.005383 -0.000113
5.33800 7.73390 7.63070 0.013448 -0.019319 -0.005066
6.97752 7.41662 6.98980 0.004409 0.006415 -0.009422
6.28496 6.34695 8.25185 0.005634 -0.006069 0.022350
7.71890 5.76424 3.49212 0.024054 -0.010231 0.009222
7.25800 4.06718 3.12405 -0.001490 0.011720 0.001819
7.43740 4.58939 4.82856 0.035142 -0.005495 0.032533
2.71336 7.87429 5.68695 0.003007 0.032997 0.002290
2.35228 6.21599 6.27585 0.019155 0.032283 -0.035194
1.54404 6.84660 4.80592 0.006280 0.008494 0.021476
4.82019 3.65310 3.96289 0.001337 -0.003471 0.002157
-----------------------------------------------------------------------------------
total drift: -0.007028 0.012172 -0.009985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0817814880 eV
energy without entropy= -116.0254005420 energy(sigma->0) = -116.06298784
d Force = 0.2882571E-04[-0.160E-04, 0.736E-04] d Energy = 0.4181490E-04-0.130E-04
d Force = 0.1288963E+00[ 0.134E+00, 0.124E+00] d Ewald = 0.1288965E+00-0.202E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1605897E-03 (-0.2147333E-01)
number of electron 57.0000092 magnetization
augmentation part 3.0679312 magnetization
free energy = -0.116081947716E+03 energy without entropy= -0.116025566325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2494495E-03 (-0.3256685E-03)
number of electron 57.0000092 magnetization
augmentation part 3.0684952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
1.3485
free energy = -0.116082197166E+03 energy without entropy= -0.116025815818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.9145040E-05 (-0.1064663E-04)
number of electron 57.0000092 magnetization
augmentation part 3.0683650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
0.9771 2.4581
free energy = -0.116082188021E+03 energy without entropy= -0.116025806733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 291( 4) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4013918E-05 (-0.3664363E-05)
number of electron 57.0000092 magnetization
augmentation part 3.0683650 magnetization
free energy = -0.116082192035E+03 energy without entropy= -0.116025810732E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5976 2 -79.7917 3 -79.7647 4 -80.2372 5 -79.7095
6 -58.8661 7 -58.8878 8 -58.9758 9 -58.9142 10 -41.0930
11 -41.1388 12 -41.1521 13 -41.1304 14 -41.1146 15 -41.1412
16 -41.3414 17 -41.2272 18 -41.2135 19 -41.2212 20 -41.0983
21 -41.1695 22 -39.1499
E-fermi : -2.9582 XC(G=0): -2.5288 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2156 2.00000
2 -24.4456 2.00000
3 -24.2539 2.00000
4 -24.2052 2.00000
5 -16.6871 2.00000
6 -16.1128 2.00000
7 -16.0076 2.00000
8 -15.8867 2.00000
9 -12.5771 2.00000
10 -11.3922 2.00000
11 -11.2253 2.00000
12 -11.1643 2.00000
13 -10.3748 2.00000
14 -10.2268 2.00000
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34 1.0642 -0.00000
35 1.2002 -0.00000
36 1.3110 -0.00000
37 1.8425 -0.00000
38 1.9168 -0.00000
39 2.0609 -0.00000
40 2.1051 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4460 2.00000
3 -24.2544 2.00000
4 -24.2057 2.00000
5 -16.6867 2.00000
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26 -6.2207 2.00000
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28 -5.7450 2.00000
29 -2.9562 0.98353
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31 0.2421 -0.00000
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33 1.0827 -0.00000
34 1.3438 -0.00000
35 1.3908 -0.00000
36 1.4360 -0.00000
37 1.6089 -0.00000
38 1.6339 -0.00000
39 1.8719 -0.00000
40 2.0682 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4460 2.00000
3 -24.2544 2.00000
4 -24.2057 2.00000
5 -16.6873 2.00000
6 -16.1132 2.00000
7 -16.0079 2.00000
8 -15.8868 2.00000
9 -12.5775 2.00000
10 -11.3929 2.00000
11 -11.2256 2.00000
12 -11.1646 2.00000
13 -10.3743 2.00000
14 -10.2262 2.00000
15 -10.1101 2.00000
16 -10.0664 2.00000
17 -10.0179 2.00000
18 -9.7844 2.00000
19 -9.6840 2.00000
20 -9.6074 2.00000
21 -7.5806 2.00000
22 -7.1463 2.00000
23 -6.8228 2.00000
24 -6.5839 2.00000
25 -6.5058 2.00000
26 -6.2181 2.00000
27 -6.0175 2.00000
28 -5.7435 2.00000
29 -2.9612 1.02525
30 -0.0842 -0.00000
31 0.3692 -0.00000
32 0.8747 -0.00000
33 0.9446 -0.00000
34 1.1793 -0.00000
35 1.1987 -0.00000
36 1.4619 -0.00000
37 1.5904 -0.00000
38 1.7109 -0.00000
39 2.0172 -0.00000
40 2.2921 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4460 2.00000
3 -24.2544 2.00000
4 -24.2058 2.00000
5 -16.6872 2.00000
6 -16.1127 2.00000
7 -16.0085 2.00000
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10 -11.3925 2.00000
11 -11.2272 2.00000
12 -11.1647 2.00000
13 -10.3752 2.00000
14 -10.2286 2.00000
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17 -10.0180 2.00000
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22 -7.1459 2.00000
23 -6.8218 2.00000
24 -6.5838 2.00000
25 -6.5108 2.00000
26 -6.2201 2.00000
27 -6.0179 2.00000
28 -5.7434 2.00000
29 -2.9546 0.97009
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33 1.1710 -0.00000
34 1.2299 -0.00000
35 1.3537 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -24.4460 2.00000
3 -24.2544 2.00000
4 -24.2057 2.00000
5 -16.6866 2.00000
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35 1.3304 -0.00000
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37 1.5456 -0.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4459 2.00000
3 -24.2544 2.00000
4 -24.2057 2.00000
5 -16.6871 2.00000
6 -16.1128 2.00000
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9 -12.5769 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4460 2.00000
3 -24.2543 2.00000
4 -24.2057 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2540 2.00000
4 -24.2053 2.00000
5 -16.6862 2.00000
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23 -6.8224 2.00000
24 -6.5830 2.00000
25 -6.5073 2.00000
26 -6.2161 2.00000
27 -6.0159 2.00000
28 -5.7432 2.00000
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36 1.2004 -0.00000
37 1.3704 -0.00000
38 2.0897 -0.00000
39 2.2371 -0.00000
40 2.3160 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.139 0.003
0.001 0.002 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.839 -6.820 0.042 0.099 -0.103 -0.023 -0.042 0.039
-6.820 3.807 0.014 -0.046 0.059 0.004 0.021 -0.022
0.042 0.014 5.777 0.035 0.229 -1.893 -0.023 -0.103
0.099 -0.046 0.035 5.886 0.356 -0.023 -1.932 -0.151
-0.103 0.059 0.229 0.356 5.923 -0.103 -0.151 -1.925
-0.023 0.004 -1.893 -0.023 -0.103 0.644 0.010 0.041
-0.042 0.021 -0.023 -1.932 -0.151 0.010 0.659 0.059
0.039 -0.022 -0.103 -0.151 -1.925 0.041 0.059 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 821.23672 357.41382 617.06436 -179.79087 58.61512 -66.13654
Hartree 1506.70419 1173.05448 1343.89375 -129.59358 32.78108 -59.73855
E(xc) -233.52281 -233.61950 -233.57677 -0.01187 0.10889 0.00649
Local -2945.56368 -2160.38864 -2580.75426 304.81737 -86.21290 127.02168
n-local -115.67727 -119.77956 -117.51612 -1.33472 0.57414 -0.09480
augment 21.76129 22.77978 22.05998 0.35527 -0.36673 -0.04150
Kinetic 929.29228 944.24952 932.82348 5.57423 -5.47976 -0.95654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5217506 -4.0425674 -3.7580442 0.0158300 0.0198290 0.0602308
in kB -5.6424689 -6.4769099 -6.0210533 0.0253624 0.0317696 0.0965005
external PRESSURE = -6.0468107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 0.202E+02 0.294E+01 -.124E+02 -.180E+02 -.186E+01 0.402E+00 -.228E+01 -.110E+01 0.175E-03 -.196E-02 -.134E-03
-.124E+03 -.196E+03 -.465E+02 0.143E+03 0.207E+03 0.725E+02 -.187E+02 -.106E+02 -.260E+02 -.244E-02 0.102E-01 -.366E-02
-.348E+01 0.171E+03 -.187E+03 -.297E+01 -.203E+03 0.193E+03 0.645E+01 0.322E+02 -.666E+01 0.210E-02 -.127E-01 -.222E-02
0.387E+02 0.169E+03 0.180E+03 -.622E+02 -.180E+03 -.202E+03 0.234E+02 0.118E+02 0.213E+02 -.222E-02 0.118E-02 -.121E-01
0.192E+03 0.937E+02 0.139E+03 -.199E+03 -.112E+03 -.169E+03 0.698E+01 0.180E+02 0.299E+02 -.101E-01 -.334E-02 -.505E-03
-.115E+01 -.159E+03 0.157E+03 0.102E+00 0.163E+03 -.163E+03 0.105E+01 -.407E+01 0.559E+01 0.113E-02 0.246E-02 0.896E-03
-.813E+02 -.808E+02 -.187E+03 0.842E+02 0.851E+02 0.192E+03 -.285E+01 -.426E+01 -.487E+01 -.293E-02 -.493E-02 -.247E-02
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0.190E+03 -.524E+02 -.847E+02 -.195E+03 0.546E+02 0.887E+02 0.514E+01 -.228E+01 -.400E+01 0.192E-02 -.123E-02 -.290E-02
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0.705E+02 -.571E+01 0.241E+02 -.754E+02 0.570E+01 -.270E+02 0.486E+01 0.150E-01 0.292E+01 0.528E-03 0.867E-04 -.387E-03
0.210E+02 0.499E+02 0.768E+01 -.210E+02 -.499E+02 -.771E+01 0.584E-01 0.140E-03 0.345E-01 -.243E-04 0.330E-03 -.143E-02
-----------------------------------------------------------------------------------------------
-.125E+02 -.334E+02 -.117E+02 0.142E-13 -.284E-13 -.112E-12 0.126E+02 0.335E+02 0.118E+02 -.133E-01 -.902E-02 -.362E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09729 6.39677 4.83728 0.028126 -0.040106 -0.019597
5.71093 7.89062 4.53013 0.036101 -0.013633 -0.005408
5.50221 6.05174 6.38336 -0.003829 0.013012 -0.049256
5.72433 5.24499 3.80805 -0.059773 0.053517 0.046009
3.49761 6.29760 4.52793 -0.033014 0.003654 0.027955
5.47881 8.64820 3.33824 -0.002180 0.013806 0.003189
6.05419 6.94075 7.35705 -0.020085 -0.001737 0.015349
7.12006 4.90274 3.82159 -0.012628 0.016278 -0.025472
2.48420 6.84185 5.37635 -0.007315 -0.064466 -0.018135
5.73464 9.69605 3.54723 0.008098 0.005086 0.006577
4.42403 8.59586 3.02663 -0.031383 -0.009147 -0.007432
6.11027 8.28170 2.51282 0.012639 -0.006427 -0.003932
5.33559 7.73053 7.63087 0.009037 -0.013345 -0.003339
6.97551 7.41739 6.98893 0.002104 0.006834 -0.010373
6.28619 6.34556 8.25074 0.003350 -0.004443 0.018828
7.71907 5.76529 3.49113 0.023449 -0.006133 0.007296
7.25815 4.06918 3.12125 0.001095 -0.000728 -0.007560
7.43819 4.58907 4.82624 0.029666 -0.004261 0.027166
2.71166 7.87745 5.67952 -0.003720 0.022479 0.001578
2.35763 6.22154 6.27961 0.015790 0.025409 -0.024345
1.54236 6.84041 4.80901 0.003405 0.008140 0.019397
4.82081 3.65234 3.97188 0.001067 -0.003788 0.001507
-----------------------------------------------------------------------------------
total drift: -0.002044 0.018253 -0.002286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0821920346 eV
energy without entropy= -116.0258107321 energy(sigma->0) = -116.06339827
d Force = 0.3662393E-03[ 0.284E-03, 0.449E-03] d Energy = 0.4105466E-03-0.443E-04
d Force = 0.6415940E-01[ 0.735E-01, 0.548E-01] d Ewald = 0.6415928E-01 0.117E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000411 1 .order -0.000366 -0.000449 -0.000284
(g-gl).g = 0.278E-02 g.g = 0.251E-02 gl.gl = 0.190E-02
g(Force) = 0.251E-02 g(Stress)= 0.000E+00 ortho =-0.782E-04
gamma = 1.46296
trial = 0.18761
opt step = 0.28189 (harmonic = 0.51006) maximal distance =0.01351105
next E = -116.082269 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9444684E-04 (-0.5509407E-02)
number of electron 57.0000093 magnetization
augmentation part 3.0681266 magnetization
free energy = -0.116082282468E+03 energy without entropy= -0.116025900952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.6906527E-04 (-0.8825846E-04)
number of electron 57.0000093 magnetization
augmentation part 3.0684409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
1.2949
free energy = -0.116082351533E+03 energy without entropy= -0.116025970042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 292( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1876911E-05 (-0.2469917E-05)
number of electron 57.0000093 magnetization
augmentation part 3.0684409 magnetization
free energy = -0.116082349656E+03 energy without entropy= -0.116025968188E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5987 2 -79.7904 3 -79.7670 4 -80.2401 5 -79.7099
6 -58.8655 7 -58.8864 8 -58.9764 9 -58.9138 10 -41.0941
11 -41.1370 12 -41.1511 13 -41.1309 14 -41.1127 15 -41.1403
16 -41.3444 17 -41.2311 18 -41.2108 19 -41.2179 20 -41.0991
21 -41.1689 22 -39.1514
E-fermi : -2.9610 XC(G=0): -2.5285 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.2550 2.00000
4 -24.2054 2.00000
5 -16.6873 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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35 1.3909 -0.00000
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40 2.0678 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4470 2.00000
3 -24.2554 2.00000
4 -24.2060 2.00000
5 -16.6875 2.00000
6 -16.1127 2.00000
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10 -11.3929 2.00000
11 -11.2255 2.00000
12 -11.1652 2.00000
13 -10.3747 2.00000
14 -10.2266 2.00000
15 -10.1102 2.00000
16 -10.0670 2.00000
17 -10.0180 2.00000
18 -9.7847 2.00000
19 -9.6849 2.00000
20 -9.6067 2.00000
21 -7.5814 2.00000
22 -7.1453 2.00000
23 -6.8236 2.00000
24 -6.5846 2.00000
25 -6.5064 2.00000
26 -6.2167 2.00000
27 -6.0169 2.00000
28 -5.7435 2.00000
29 -2.9640 1.02522
30 -0.0834 -0.00000
31 0.3685 -0.00000
32 0.8750 -0.00000
33 0.9452 -0.00000
34 1.1798 -0.00000
35 1.1990 -0.00000
36 1.4617 -0.00000
37 1.5903 -0.00000
38 1.7118 -0.00000
39 2.0166 -0.00000
40 2.2929 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4470 2.00000
3 -24.2555 2.00000
4 -24.2060 2.00000
5 -16.6873 2.00000
6 -16.1121 2.00000
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11 -11.2271 2.00000
12 -11.1653 2.00000
13 -10.3756 2.00000
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22 -7.1449 2.00000
23 -6.8225 2.00000
24 -6.5845 2.00000
25 -6.5116 2.00000
26 -6.2187 2.00000
27 -6.0172 2.00000
28 -5.7434 2.00000
29 -2.9575 0.97015
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32 0.8900 -0.00000
33 1.1709 -0.00000
34 1.2301 -0.00000
35 1.3536 -0.00000
36 1.4541 -0.00000
37 1.5109 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2163 2.00000
2 -24.4470 2.00000
3 -24.2555 2.00000
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6 -16.1123 2.00000
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24 -6.5843 2.00000
25 -6.5083 2.00000
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28 -5.7446 2.00000
29 -2.9647 1.03134
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35 1.3310 -0.00000
36 1.4529 -0.00000
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40 2.1544 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2164 2.00000
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3 -24.2555 2.00000
4 -24.2059 2.00000
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6 -16.1123 2.00000
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8 -15.8868 2.00000
9 -12.5772 2.00000
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14 -10.2279 2.00000
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24 -6.5845 2.00000
25 -6.5072 2.00000
26 -6.2155 2.00000
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29 -2.9634 1.01988
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4470 2.00000
3 -24.2554 2.00000
4 -24.2060 2.00000
5 -16.6866 2.00000
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20 -9.6068 2.00000
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25 -6.5130 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4467 2.00000
3 -24.2551 2.00000
4 -24.2056 2.00000
5 -16.6863 2.00000
6 -16.1118 2.00000
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23 -6.8231 2.00000
24 -6.5837 2.00000
25 -6.5080 2.00000
26 -6.2148 2.00000
27 -6.0153 2.00000
28 -5.7432 2.00000
29 -2.9636 1.02227
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38 2.0896 -0.00000
39 2.2360 -0.00000
40 2.3166 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.003 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.003 -0.003 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.831 -6.815 0.036 0.100 -0.101 -0.020 -0.042 0.038
-6.815 3.804 0.018 -0.046 0.058 0.003 0.021 -0.021
0.036 0.018 5.773 0.038 0.226 -1.892 -0.024 -0.102
0.100 -0.046 0.038 5.884 0.354 -0.024 -1.931 -0.150
-0.101 0.058 0.226 0.354 5.919 -0.102 -0.150 -1.923
-0.020 0.003 -1.892 -0.024 -0.102 0.644 0.011 0.041
-0.042 0.021 -0.024 -1.931 -0.150 0.011 0.659 0.059
0.038 -0.021 -0.102 -0.150 -1.923 0.041 0.059 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 821.06545 357.72709 616.88305 -179.96894 58.54355 -66.59185
Hartree 1506.64874 1173.31148 1343.69936 -129.63882 32.68401 -60.00170
E(xc) -233.52184 -233.61823 -233.57568 -0.01200 0.10819 0.00596
Local -2945.34340 -2160.93422 -2580.36200 305.02115 -86.04013 127.71218
n-local -115.69440 -119.78741 -117.52888 -1.34168 0.58053 -0.10134
augment 21.76482 22.78042 22.06144 0.35626 -0.36690 -0.03978
Kinetic 929.31578 944.24667 932.84589 5.58295 -5.48701 -0.93635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5173291 -4.0266767 -3.7292729 -0.0010979 0.0222469 0.0471173
in kB -5.6353849 -6.4514501 -5.9749565 -0.0017591 0.0356434 0.0754903
external PRESSURE = -6.0205971 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 0.202E+02 0.301E+01 -.124E+02 -.180E+02 -.192E+01 0.391E+00 -.225E+01 -.110E+01 0.851E-03 0.207E-02 -.403E-02
-.124E+03 -.196E+03 -.467E+02 0.142E+03 0.207E+03 0.727E+02 -.186E+02 -.106E+02 -.260E+02 0.965E-02 -.674E-02 -.756E-02
-.361E+01 0.171E+03 -.187E+03 -.281E+01 -.203E+03 0.193E+03 0.642E+01 0.322E+02 -.667E+01 0.891E-03 0.222E-01 0.794E-02
0.387E+02 0.169E+03 0.180E+03 -.622E+02 -.180E+03 -.202E+03 0.234E+02 0.118E+02 0.214E+02 0.247E-02 -.182E-02 0.402E-02
0.191E+03 0.938E+02 0.139E+03 -.198E+03 -.112E+03 -.169E+03 0.697E+01 0.180E+02 0.299E+02 0.110E-01 0.623E-02 -.639E-02
-.121E+01 -.159E+03 0.157E+03 0.158E+00 0.163E+03 -.163E+03 0.104E+01 -.407E+01 0.559E+01 -.776E-03 -.363E-02 -.440E-02
-.813E+02 -.808E+02 -.187E+03 0.841E+02 0.850E+02 0.192E+03 -.285E+01 -.427E+01 -.487E+01 0.464E-02 0.543E-02 0.418E-02
-.189E+03 0.102E+03 0.521E+02 0.196E+03 -.104E+03 -.521E+02 -.701E+01 0.231E+01 0.883E-02 -.406E-04 -.188E-02 0.430E-02
0.190E+03 -.525E+02 -.847E+02 -.195E+03 0.547E+02 0.887E+02 0.514E+01 -.227E+01 -.401E+01 -.161E-02 -.779E-03 -.110E-02
-.157E+02 -.762E+02 0.590E+01 0.170E+02 0.817E+02 -.482E+01 -.130E+01 -.546E+01 -.107E+01 0.281E-03 -.301E-03 -.144E-02
0.597E+02 -.267E+02 0.438E+02 -.651E+02 0.265E+02 -.454E+02 0.539E+01 0.225E+00 0.163E+01 0.369E-03 -.464E-03 -.438E-03
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0.305E+02 -.564E+02 -.456E+02 -.342E+02 0.604E+02 0.470E+02 0.362E+01 -.403E+01 -.142E+01 0.182E-02 0.105E-02 0.591E-03
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0.218E+02 -.692E+02 -.290E+02 -.207E+02 0.745E+02 0.306E+02 -.107E+01 -.526E+01 -.153E+01 0.286E-03 -.868E-03 0.175E-02
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0.706E+02 -.553E+01 0.240E+02 -.754E+02 0.551E+01 -.269E+02 0.487E+01 0.308E-01 0.291E+01 0.220E-03 0.134E-02 -.114E-02
0.209E+02 0.499E+02 0.757E+01 -.210E+02 -.499E+02 -.761E+01 0.582E-01 0.331E-03 0.349E-01 0.557E-04 -.433E-04 -.185E-02
-----------------------------------------------------------------------------------------------
-.125E+02 -.336E+02 -.117E+02 -.462E-13 -.135E-12 0.888E-13 0.125E+02 0.335E+02 0.117E+02 0.276E-01 0.201E-01 -.400E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09714 6.39624 4.83685 0.024270 -0.028671 -0.015004
5.71036 7.89089 4.53044 0.033042 -0.028814 0.006339
5.50235 6.05058 6.38286 -0.001231 0.012672 -0.052123
5.72428 5.24516 3.80724 -0.055832 0.052884 0.042636
3.49706 6.29713 4.52799 -0.019378 -0.002603 0.022776
5.47902 8.64851 3.33885 -0.006349 0.019257 0.001432
6.05375 6.94011 7.35673 -0.019585 -0.011498 0.012249
7.12019 4.90311 3.82057 -0.014230 0.020086 -0.021063
2.48431 6.84192 5.37624 -0.007340 -0.050029 -0.015043
5.73406 9.69637 3.54853 0.009045 0.007092 0.005889
4.42451 8.59592 3.02630 -0.030739 -0.008481 -0.007841
6.11127 8.28269 2.51380 0.013964 -0.005938 -0.004970
5.33438 7.72884 7.63096 0.006136 -0.010377 -0.002768
6.97450 7.41777 6.98849 0.001400 0.007082 -0.011592
6.28681 6.34486 8.25019 0.001946 -0.004048 0.017102
7.71916 5.76582 3.49064 0.022980 -0.003837 0.006205
7.25822 4.07018 3.11985 0.002538 -0.005643 -0.012106
7.43859 4.58891 4.82507 0.027717 -0.003395 0.025219
2.71080 7.87905 5.67579 -0.006840 0.016638 0.001156
2.36032 6.22434 6.28149 0.014611 0.022921 -0.019235
1.54151 6.83730 4.81057 0.002825 0.008482 0.019034
4.82113 3.65195 3.97640 0.001051 -0.003778 0.001708
-----------------------------------------------------------------------------------
total drift: -0.005747 0.010383 -0.006737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0823496559 eV
energy without entropy= -116.0259681881 energy(sigma->0) = -116.06355583
d Force = 0.1409782E-03[ 0.139E-03, 0.143E-03] d Energy = 0.1576213E-03-0.166E-04
d Force = 0.3931060E-01[ 0.417E-01, 0.369E-01] d Ewald = 0.3931073E-01-0.137E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2644877E-04 (-0.2174814E-01)
number of electron 57.0000094 magnetization
augmentation part 3.0679230 magnetization
free energy = -0.116082325084E+03 energy without entropy= -0.116025943199E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2552944E-03 (-0.3327879E-03)
number of electron 57.0000094 magnetization
augmentation part 3.0684978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
1.3356
free energy = -0.116082580378E+03 energy without entropy= -0.116026198544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1048582E-04 (-0.1061698E-04)
number of electron 57.0000094 magnetization
augmentation part 3.0683507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
0.9742 2.4685
free energy = -0.116082569893E+03 energy without entropy= -0.116026188132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 293( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2250642E-05 (-0.3881420E-05)
number of electron 57.0000094 magnetization
augmentation part 3.0683507 magnetization
free energy = -0.116082572143E+03 energy without entropy= -0.116026190380E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6021 2 -79.7906 3 -79.7621 4 -80.2417 5 -79.7087
6 -58.8634 7 -58.8868 8 -58.9788 9 -58.9113 10 -41.0914
11 -41.1352 12 -41.1512 13 -41.1346 14 -41.1139 15 -41.1394
16 -41.3465 17 -41.2369 18 -41.2139 19 -41.2088 20 -41.1001
21 -41.1672 22 -39.1555
E-fermi : -2.9672 XC(G=0): -2.5272 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2156 2.00000
2 -24.4474 2.00000
3 -24.2555 2.00000
4 -24.2047 2.00000
5 -16.6872 2.00000
6 -16.1114 2.00000
7 -16.0060 2.00000
8 -15.8862 2.00000
9 -12.5775 2.00000
10 -11.3920 2.00000
11 -11.2243 2.00000
12 -11.1654 2.00000
13 -10.3760 2.00000
14 -10.2274 2.00000
15 -10.1064 2.00000
16 -10.0671 2.00000
17 -10.0177 2.00000
18 -9.7835 2.00000
19 -9.6856 2.00000
20 -9.6045 2.00000
21 -7.5803 2.00000
22 -7.1414 2.00000
23 -6.8217 2.00000
24 -6.5822 2.00000
25 -6.5105 2.00000
26 -6.2160 2.00000
27 -6.0132 2.00000
28 -5.7412 2.00000
29 -2.9636 0.96994
30 -0.2285 -0.00000
31 0.7069 -0.00000
32 0.8763 -0.00000
33 1.0079 -0.00000
34 1.0653 -0.00000
35 1.1998 -0.00000
36 1.3109 -0.00000
37 1.8426 -0.00000
38 1.9189 -0.00000
39 2.0626 -0.00000
40 2.1053 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4478 2.00000
3 -24.2559 2.00000
4 -24.2052 2.00000
5 -16.6868 2.00000
6 -16.1112 2.00000
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10 -11.3915 2.00000
11 -11.2247 2.00000
12 -11.1647 2.00000
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14 -10.2281 2.00000
15 -10.1076 2.00000
16 -10.0663 2.00000
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18 -9.7838 2.00000
19 -9.6889 2.00000
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21 -7.5836 2.00000
22 -7.1376 2.00000
23 -6.8227 2.00000
24 -6.5829 2.00000
25 -6.5130 2.00000
26 -6.2168 2.00000
27 -6.0131 2.00000
28 -5.7434 2.00000
29 -2.9653 0.98363
30 0.0051 -0.00000
31 0.2448 -0.00000
32 0.7987 -0.00000
33 1.0834 -0.00000
34 1.3420 -0.00000
35 1.3910 -0.00000
36 1.4376 -0.00000
37 1.6118 -0.00000
38 1.6347 -0.00000
39 1.8739 -0.00000
40 2.0667 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4478 2.00000
3 -24.2559 2.00000
4 -24.2053 2.00000
5 -16.6874 2.00000
6 -16.1118 2.00000
7 -16.0063 2.00000
8 -15.8863 2.00000
9 -12.5780 2.00000
10 -11.3927 2.00000
11 -11.2246 2.00000
12 -11.1657 2.00000
13 -10.3755 2.00000
14 -10.2268 2.00000
15 -10.1094 2.00000
16 -10.0678 2.00000
17 -10.0181 2.00000
18 -9.7848 2.00000
19 -9.6858 2.00000
20 -9.6051 2.00000
21 -7.5822 2.00000
22 -7.1424 2.00000
23 -6.8240 2.00000
24 -6.5829 2.00000
25 -6.5070 2.00000
26 -6.2141 2.00000
27 -6.0142 2.00000
28 -5.7419 2.00000
29 -2.9702 1.02515
30 -0.0820 -0.00000
31 0.3677 -0.00000
32 0.8754 -0.00000
33 0.9466 -0.00000
34 1.1808 -0.00000
35 1.1999 -0.00000
36 1.4621 -0.00000
37 1.5904 -0.00000
38 1.7131 -0.00000
39 2.0166 -0.00000
40 2.2942 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4478 2.00000
3 -24.2559 2.00000
4 -24.2053 2.00000
5 -16.6873 2.00000
6 -16.1112 2.00000
7 -16.0069 2.00000
8 -15.8864 2.00000
9 -12.5773 2.00000
10 -11.3923 2.00000
11 -11.2262 2.00000
12 -11.1658 2.00000
13 -10.3764 2.00000
14 -10.2292 2.00000
15 -10.1043 2.00000
16 -10.0683 2.00000
17 -10.0182 2.00000
18 -9.7844 2.00000
19 -9.6856 2.00000
20 -9.6052 2.00000
21 -7.5810 2.00000
22 -7.1420 2.00000
23 -6.8228 2.00000
24 -6.5828 2.00000
25 -6.5122 2.00000
26 -6.2161 2.00000
27 -6.0145 2.00000
28 -5.7419 2.00000
29 -2.9637 0.97027
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31 0.1218 -0.00000
32 0.8903 -0.00000
33 1.1709 -0.00000
34 1.2306 -0.00000
35 1.3537 -0.00000
36 1.4558 -0.00000
37 1.5114 -0.00000
38 1.7283 -0.00000
39 1.7835 -0.00000
40 2.2215 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4478 2.00000
3 -24.2559 2.00000
4 -24.2052 2.00000
5 -16.6867 2.00000
6 -16.1114 2.00000
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14 -10.2269 2.00000
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24 -6.5826 2.00000
25 -6.5089 2.00000
26 -6.2138 2.00000
27 -6.0132 2.00000
28 -5.7430 2.00000
29 -2.9709 1.03122
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33 0.7986 -0.00000
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35 1.3325 -0.00000
36 1.4538 -0.00000
37 1.5433 -0.00000
38 1.8345 -0.00000
39 2.0201 -0.00000
40 2.1533 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4477 2.00000
3 -24.2559 2.00000
4 -24.2052 2.00000
5 -16.6871 2.00000
6 -16.1114 2.00000
7 -16.0069 2.00000
8 -15.8863 2.00000
9 -12.5774 2.00000
10 -11.3926 2.00000
11 -11.2260 2.00000
12 -11.1657 2.00000
13 -10.3752 2.00000
14 -10.2281 2.00000
15 -10.1069 2.00000
16 -10.0682 2.00000
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18 -9.7851 2.00000
19 -9.6853 2.00000
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23 -6.8242 2.00000
24 -6.5827 2.00000
25 -6.5078 2.00000
26 -6.2129 2.00000
27 -6.0143 2.00000
28 -5.7416 2.00000
29 -2.9695 1.01978
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37 1.7410 -0.00000
38 1.7830 -0.00000
39 1.9526 -0.00000
40 2.1435 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4478 2.00000
3 -24.2558 2.00000
4 -24.2052 2.00000
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40 2.1744 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4475 2.00000
3 -24.2555 2.00000
4 -24.2049 2.00000
5 -16.6863 2.00000
6 -16.1109 2.00000
7 -16.0067 2.00000
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9 -12.5761 2.00000
10 -11.3912 2.00000
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14 -10.2279 2.00000
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19 -9.6879 2.00000
20 -9.6050 2.00000
21 -7.5841 2.00000
22 -7.1370 2.00000
23 -6.8236 2.00000
24 -6.5820 2.00000
25 -6.5086 2.00000
26 -6.2121 2.00000
27 -6.0126 2.00000
28 -5.7416 2.00000
29 -2.9698 1.02217
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36 1.1996 -0.00000
37 1.3736 -0.00000
38 2.0892 -0.00000
39 2.2342 -0.00000
40 2.3178 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.813 -6.804 0.027 0.098 -0.098 -0.017 -0.041 0.037
-6.804 3.798 0.023 -0.045 0.056 0.001 0.021 -0.021
0.027 0.023 5.766 0.042 0.219 -1.889 -0.025 -0.099
0.098 -0.045 0.042 5.879 0.351 -0.026 -1.929 -0.149
-0.098 0.056 0.219 0.351 5.909 -0.099 -0.149 -1.919
-0.017 0.001 -1.889 -0.026 -0.099 0.643 0.011 0.040
-0.041 0.021 -0.025 -1.929 -0.149 0.011 0.658 0.059
0.037 -0.021 -0.099 -0.149 -1.919 0.040 0.059 0.651
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.71511 358.34565 616.52203 -180.32487 58.40082 -67.49983
Hartree 1506.48763 1173.77533 1343.26184 -129.72019 32.48887 -60.50535
E(xc) -233.52243 -233.61784 -233.57555 -0.01211 0.10647 0.00498
Local -2944.87590 -2161.99846 -2579.54958 305.41550 -85.69273 129.06446
n-local -115.71080 -119.79268 -117.53429 -1.35552 0.58965 -0.11335
augment 21.76506 22.77497 22.05854 0.35785 -0.36665 -0.03645
Kinetic 929.31969 944.20620 932.85340 5.59735 -5.49571 -0.90295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5741187 -4.0592944 -3.7160781 -0.0419859 0.0307148 0.0115033
in kB -5.7263720 -6.5037094 -5.9538160 -0.0672688 0.0492105 0.0184304
external PRESSURE = -6.0612991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.201E+02 0.314E+01 -.124E+02 -.179E+02 -.204E+01 0.371E+00 -.221E+01 -.111E+01 0.951E-03 -.307E-02 -.118E-03
-.123E+03 -.196E+03 -.470E+02 0.142E+03 0.206E+03 0.731E+02 -.186E+02 -.106E+02 -.261E+02 -.248E-02 0.972E-02 -.317E-02
-.389E+01 0.171E+03 -.187E+03 -.248E+01 -.203E+03 0.193E+03 0.636E+01 0.322E+02 -.666E+01 0.299E-02 -.151E-01 -.202E-02
0.387E+02 0.168E+03 0.181E+03 -.622E+02 -.180E+03 -.202E+03 0.234E+02 0.118E+02 0.214E+02 -.150E-03 -.610E-03 -.133E-01
0.191E+03 0.941E+02 0.139E+03 -.198E+03 -.112E+03 -.169E+03 0.697E+01 0.181E+02 0.299E+02 -.846E-02 -.542E-02 -.135E-02
-.132E+01 -.159E+03 0.157E+03 0.270E+00 0.164E+03 -.163E+03 0.103E+01 -.407E+01 0.559E+01 0.148E-02 0.255E-02 0.972E-03
-.811E+02 -.807E+02 -.187E+03 0.840E+02 0.850E+02 0.192E+03 -.284E+01 -.427E+01 -.486E+01 -.290E-02 -.595E-02 -.266E-02
-.189E+03 0.102E+03 0.522E+02 0.196E+03 -.104E+03 -.522E+02 -.701E+01 0.231E+01 0.199E-01 -.167E-02 0.175E-02 -.808E-02
0.190E+03 -.527E+02 -.848E+02 -.195E+03 0.550E+02 0.888E+02 0.514E+01 -.227E+01 -.401E+01 0.228E-02 -.179E-02 -.300E-02
-.156E+02 -.763E+02 0.581E+01 0.169E+02 0.817E+02 -.473E+01 -.130E+01 -.546E+01 -.108E+01 0.283E-04 -.538E-03 -.229E-03
0.597E+02 -.267E+02 0.439E+02 -.651E+02 0.264E+02 -.455E+02 0.539E+01 0.227E+00 0.164E+01 0.526E-03 0.353E-03 0.176E-03
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0.307E+02 -.563E+02 -.456E+02 -.343E+02 0.603E+02 0.471E+02 0.363E+01 -.402E+01 -.143E+01 -.477E-03 -.501E-03 -.703E-04
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0.707E+02 -.516E+01 0.238E+02 -.755E+02 0.511E+01 -.266E+02 0.488E+01 0.638E-01 0.290E+01 0.211E-03 -.879E-04 -.596E-03
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-----------------------------------------------------------------------------------------------
-.125E+02 -.337E+02 -.117E+02 -.153E-12 0.924E-13 0.249E-13 0.125E+02 0.337E+02 0.117E+02 -.785E-02 -.195E-01 -.380E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09685 6.39518 4.83599 0.013281 -0.003042 -0.006109
5.70921 7.89143 4.53106 0.030961 -0.067231 0.024876
5.50263 6.04824 6.38185 0.001603 0.029644 -0.048046
5.72419 5.24551 3.80563 -0.048427 0.047900 0.040854
3.49596 6.29619 4.52812 0.017302 -0.010926 0.007167
5.47946 8.64915 3.34007 -0.017025 0.025642 -0.010310
6.05286 6.93882 7.35610 -0.014897 -0.026652 0.008349
7.12043 4.90384 3.81852 -0.018176 0.024579 -0.004745
2.48453 6.84207 5.37602 -0.011422 -0.022095 -0.008202
5.73292 9.69700 3.55113 0.010868 0.012350 0.003325
4.42547 8.59603 3.02565 -0.030710 -0.008739 -0.009924
6.11328 8.28467 2.51576 0.016228 -0.006990 -0.008752
5.33195 7.72545 7.63114 0.001838 -0.004449 -0.000933
6.97248 7.41854 6.98762 -0.001107 0.007354 -0.012350
6.28804 6.34346 8.24908 -0.000316 -0.002216 0.013494
7.71933 5.76687 3.48965 0.022436 -0.000000 0.004596
7.25836 4.07219 3.11704 0.005185 -0.017977 -0.021267
7.43939 4.58859 4.82273 0.022220 -0.001939 0.019436
2.70908 7.88223 5.66832 -0.014098 0.002933 -0.000283
2.36570 6.22992 6.28527 0.011609 0.017614 -0.010331
1.53981 6.83108 4.81367 0.001710 0.008414 0.018273
4.82176 3.65119 3.98544 0.000936 -0.004176 0.000882
-----------------------------------------------------------------------------------
total drift: -0.003333 0.016658 0.000621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0825721432 eV
energy without entropy= -116.0261903805 energy(sigma->0) = -116.06377822
d Force = 0.1886902E-03[ 0.986E-04, 0.279E-03] d Energy = 0.2224873E-03-0.338E-04
d Force = 0.9279971E-01[ 0.102E+00, 0.833E-01] d Ewald = 0.9280022E-01-0.511E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.9527783E-03 (-0.8772565E-01)
number of electron 57.0000096 magnetization
augmentation part 3.0674799 magnetization
free energy = -0.116081617114E+03 energy without entropy= -0.116025234535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 2) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1076595E-02 (-0.1383640E-02)
number of electron 57.0000096 magnetization
augmentation part 3.0687338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
1.3014
free energy = -0.116082693709E+03 energy without entropy= -0.116026311271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.6148111E-04 (-0.4104434E-04)
number of electron 57.0000096 magnetization
augmentation part 3.0683079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
0.9670 2.4828
free energy = -0.116082632228E+03 energy without entropy= -0.116026249918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7363066E-05 (-0.1889768E-04)
number of electron 57.0000096 magnetization
augmentation part 3.0679370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.4615 0.9574 0.9574
free energy = -0.116082639591E+03 energy without entropy= -0.116026257289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 294( 5) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1042407E-05 (-0.3221349E-05)
number of electron 57.0000096 magnetization
augmentation part 3.0679370 magnetization
free energy = -0.116082638549E+03 energy without entropy= -0.116026256245E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6079 2 -79.7887 3 -79.7604 4 -80.2490 5 -79.7085
6 -58.8597 7 -58.8856 8 -58.9833 9 -58.9079 10 -41.0890
11 -41.1301 12 -41.1494 13 -41.1400 14 -41.1128 15 -41.1369
16 -41.3531 17 -41.2499 18 -41.2144 19 -41.1907 20 -41.1008
21 -41.1629 22 -39.1629
E-fermi : -2.9800 XC(G=0): -2.5226 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4505 2.00000
3 -24.2585 2.00000
4 -24.2036 2.00000
5 -16.6872 2.00000
6 -16.1096 2.00000
7 -16.0037 2.00000
8 -15.8845 2.00000
9 -12.5781 2.00000
10 -11.3918 2.00000
11 -11.2230 2.00000
12 -11.1670 2.00000
13 -10.3778 2.00000
14 -10.2282 2.00000
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20 -9.6013 2.00000
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24 -6.5817 2.00000
25 -6.5120 2.00000
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29 -2.9765 0.97018
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33 1.0113 -0.00000
34 1.0671 -0.00000
35 1.2001 -0.00000
36 1.3151 -0.00000
37 1.8419 -0.00000
38 1.9255 -0.00000
39 2.0635 -0.00000
40 2.1065 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2166 2.00000
2 -24.4509 2.00000
3 -24.2589 2.00000
4 -24.2040 2.00000
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24 -6.5823 2.00000
25 -6.5145 2.00000
26 -6.2113 2.00000
27 -6.0090 2.00000
28 -5.7414 2.00000
29 -2.9781 0.98372
30 0.0065 -0.00000
31 0.2488 -0.00000
32 0.8002 -0.00000
33 1.0846 -0.00000
34 1.3407 -0.00000
35 1.3933 -0.00000
36 1.4408 -0.00000
37 1.6154 -0.00000
38 1.6361 -0.00000
39 1.8814 -0.00000
40 2.0642 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2166 2.00000
2 -24.4509 2.00000
3 -24.2589 2.00000
4 -24.2041 2.00000
5 -16.6874 2.00000
6 -16.1099 2.00000
7 -16.0040 2.00000
8 -15.8846 2.00000
9 -12.5786 2.00000
10 -11.3925 2.00000
11 -11.2233 2.00000
12 -11.1673 2.00000
13 -10.3773 2.00000
14 -10.2276 2.00000
15 -10.1084 2.00000
16 -10.0696 2.00000
17 -10.0184 2.00000
18 -9.7847 2.00000
19 -9.6880 2.00000
20 -9.6019 2.00000
21 -7.5843 2.00000
22 -7.1372 2.00000
23 -6.8262 2.00000
24 -6.5823 2.00000
25 -6.5084 2.00000
26 -6.2085 2.00000
27 -6.0102 2.00000
28 -5.7400 2.00000
29 -2.9830 1.02502
30 -0.0794 -0.00000
31 0.3689 -0.00000
32 0.8764 -0.00000
33 0.9497 -0.00000
34 1.1834 -0.00000
35 1.2013 -0.00000
36 1.4645 -0.00000
37 1.5915 -0.00000
38 1.7167 -0.00000
39 2.0180 -0.00000
40 2.2969 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2166 2.00000
2 -24.4509 2.00000
3 -24.2589 2.00000
4 -24.2041 2.00000
5 -16.6873 2.00000
6 -16.1094 2.00000
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9 -12.5780 2.00000
10 -11.3922 2.00000
11 -11.2249 2.00000
12 -11.1674 2.00000
13 -10.3781 2.00000
14 -10.2300 2.00000
15 -10.1034 2.00000
16 -10.0700 2.00000
17 -10.0185 2.00000
18 -9.7843 2.00000
19 -9.6878 2.00000
20 -9.6019 2.00000
21 -7.5832 2.00000
22 -7.1368 2.00000
23 -6.8250 2.00000
24 -6.5823 2.00000
25 -6.5138 2.00000
26 -6.2105 2.00000
27 -6.0105 2.00000
28 -5.7400 2.00000
29 -2.9765 0.97050
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31 0.1226 -0.00000
32 0.8908 -0.00000
33 1.1706 -0.00000
34 1.2333 -0.00000
35 1.3547 -0.00000
36 1.4608 -0.00000
37 1.5138 -0.00000
38 1.7282 -0.00000
39 1.7870 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4509 2.00000
3 -24.2589 2.00000
4 -24.2040 2.00000
5 -16.6867 2.00000
6 -16.1096 2.00000
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23 -6.8261 2.00000
24 -6.5821 2.00000
25 -6.5103 2.00000
26 -6.2083 2.00000
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28 -5.7411 2.00000
29 -2.9837 1.03099
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33 0.8009 -0.00000
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35 1.3368 -0.00000
36 1.4564 -0.00000
37 1.5404 -0.00000
38 1.8363 -0.00000
39 2.0281 -0.00000
40 2.1522 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2165 2.00000
2 -24.4508 2.00000
3 -24.2589 2.00000
4 -24.2041 2.00000
5 -16.6871 2.00000
6 -16.1096 2.00000
7 -16.0046 2.00000
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9 -12.5780 2.00000
10 -11.3925 2.00000
11 -11.2246 2.00000
12 -11.1673 2.00000
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16 -10.0700 2.00000
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24 -6.5822 2.00000
25 -6.5092 2.00000
26 -6.2073 2.00000
27 -6.0103 2.00000
28 -5.7397 2.00000
29 -2.9823 1.01959
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39 1.9566 -0.00000
40 2.1461 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2166 2.00000
2 -24.4508 2.00000
3 -24.2589 2.00000
4 -24.2041 2.00000
5 -16.6865 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2162 2.00000
2 -24.4505 2.00000
3 -24.2585 2.00000
4 -24.2037 2.00000
5 -16.6863 2.00000
6 -16.1090 2.00000
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14 -10.2287 2.00000
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23 -6.8258 2.00000
24 -6.5814 2.00000
25 -6.5101 2.00000
26 -6.2066 2.00000
27 -6.0086 2.00000
28 -5.7397 2.00000
29 -2.9826 1.02200
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36 1.1991 -0.00000
37 1.3816 -0.00000
38 2.0879 -0.00000
39 2.2315 -0.00000
40 2.3203 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.366 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.366 38.195 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.346 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.776 -6.782 0.008 0.094 -0.092 -0.009 -0.040 0.035
-6.782 3.785 0.034 -0.042 0.053 -0.004 0.020 -0.019
0.008 0.034 5.751 0.051 0.206 -1.884 -0.029 -0.094
0.094 -0.042 0.051 5.869 0.344 -0.029 -1.925 -0.147
-0.092 0.053 0.206 0.344 5.891 -0.094 -0.146 -1.912
-0.009 -0.004 -1.884 -0.029 -0.094 0.641 0.013 0.038
-0.040 0.020 -0.029 -1.925 -0.146 0.013 0.656 0.058
0.035 -0.019 -0.094 -0.147 -1.912 0.038 0.058 0.648
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.98326 359.55115 615.80608 -181.03561 58.11735 -69.30516
Hartree 1506.17242 1174.71869 1342.42400 -129.89167 32.09587 -61.51900
E(xc) -233.51899 -233.61269 -233.57089 -0.01245 0.10327 0.00302
Local -2943.89607 -2164.09652 -2577.95252 306.21436 -84.99390 131.76781
n-local -115.75196 -119.80717 -117.55306 -1.38160 0.60915 -0.13682
augment 21.77092 22.76948 22.05746 0.36141 -0.36671 -0.02974
Kinetic 929.34718 944.14054 932.88177 5.62761 -5.51594 -0.83300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6456838 -4.0889905 -3.6596259 -0.1179459 0.0491002 -0.0529050
in kB -5.8410319 -6.5512878 -5.8633696 -0.1889703 0.0786672 -0.0847631
external PRESSURE = -6.0852298 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.199E+02 0.341E+01 -.125E+02 -.178E+02 -.228E+01 0.328E+00 -.211E+01 -.111E+01 0.174E-02 -.256E-02 -.265E-03
-.123E+03 -.195E+03 -.477E+02 0.141E+03 0.206E+03 0.740E+02 -.184E+02 -.106E+02 -.262E+02 -.304E-02 0.106E-01 -.338E-02
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0.387E+02 0.168E+03 0.181E+03 -.622E+02 -.180E+03 -.203E+03 0.234E+02 0.119E+02 0.214E+02 -.668E-03 -.411E-03 -.164E-01
0.191E+03 0.945E+02 0.139E+03 -.198E+03 -.113E+03 -.169E+03 0.695E+01 0.181E+02 0.298E+02 -.823E-02 -.654E-02 -.255E-02
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-.809E+02 -.806E+02 -.187E+03 0.837E+02 0.848E+02 0.192E+03 -.282E+01 -.430E+01 -.486E+01 -.295E-02 -.526E-02 -.240E-02
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0.190E+03 -.531E+02 -.850E+02 -.195E+03 0.555E+02 0.891E+02 0.513E+01 -.227E+01 -.401E+01 0.206E-02 -.108E-02 -.279E-02
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-----------------------------------------------------------------------------------------------
-.124E+02 -.340E+02 -.116E+02 -.355E-13 -.213E-13 0.862E-13 0.124E+02 0.340E+02 0.116E+02 -.355E-02 -.164E-01 -.482E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09627 6.39305 4.83429 -0.006706 0.045294 0.012063
5.70692 7.89251 4.53230 0.021201 -0.137778 0.066884
5.50320 6.04357 6.37984 0.009967 0.041692 -0.048112
5.72399 5.24619 3.80240 -0.033956 0.041175 0.030678
3.49375 6.29431 4.52837 0.081762 -0.032590 -0.019357
5.48033 8.65042 3.34251 -0.032103 0.043577 -0.027768
6.05110 6.93625 7.35482 -0.007249 -0.059138 -0.000496
7.12091 4.90532 3.81443 -0.025335 0.038512 0.020861
2.48498 6.84236 5.37557 -0.019143 0.035804 0.007046
5.73064 9.69826 3.55632 0.014363 0.022631 -0.000594
4.42740 8.59625 3.02434 -0.029417 -0.007678 -0.012761
6.11730 8.28862 2.51968 0.020873 -0.007088 -0.014279
5.32710 7.71868 7.63150 -0.007431 0.006857 0.002177
6.96844 7.42007 6.98588 -0.006508 0.007687 -0.014414
6.29052 6.34066 8.24685 -0.005397 0.001656 0.006020
7.71967 5.76898 3.48767 0.020940 0.008393 0.001448
7.25865 4.07620 3.11143 0.010668 -0.040242 -0.039067
7.44099 4.58795 4.81805 0.011824 0.001854 0.008955
2.70566 7.88861 5.65338 -0.029668 -0.028603 -0.003668
2.37646 6.24109 6.29283 0.006650 0.012380 0.003197
1.53641 6.81865 4.81989 0.003920 0.009822 0.020795
4.82302 3.64965 4.00352 0.000745 -0.004219 0.000391
-----------------------------------------------------------------------------------
total drift: -0.004952 0.005527 -0.004275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0826385485 eV
energy without entropy= -116.0262562446 energy(sigma->0) = -116.06384445
d Force = 0.1049345E-04[-0.176E-03, 0.197E-03] d Energy = 0.6640531E-04-0.559E-04
d Force = 0.2422754E+00[ 0.280E+00, 0.205E+00] d Ewald = 0.2422855E+00-0.101E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1882471E-03 (-0.1950016E-01)
number of electron 57.0000095 magnetization
augmentation part 3.0685536 magnetization
free energy = -0.116082451344E+03 energy without entropy= -0.116026069385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 2) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2327587E-03 (-0.2971489E-03)
number of electron 57.0000095 magnetization
augmentation part 3.0681370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
1.3455
free energy = -0.116082684103E+03 energy without entropy= -0.116026302110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1028717E-04 (-0.9180179E-05)
number of electron 57.0000095 magnetization
augmentation part 3.0682524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
0.9796 2.4445
free energy = -0.116082673815E+03 energy without entropy= -0.116026291745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 295( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4427150E-05 (-0.3531864E-05)
number of electron 57.0000095 magnetization
augmentation part 3.0682524 magnetization
free energy = -0.116082678243E+03 energy without entropy= -0.116026296158E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6046 2 -79.7887 3 -79.7654 4 -80.2476 5 -79.7092
6 -58.8630 7 -58.8854 8 -58.9818 9 -58.9089 10 -41.0918
11 -41.1323 12 -41.1501 13 -41.1371 14 -41.1125 15 -41.1383
16 -41.3521 17 -41.2459 18 -41.2126 19 -41.1984 20 -41.0993
21 -41.1639 22 -39.1592
E-fermi : -2.9742 XC(G=0): -2.5296 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2166 2.00000
2 -24.4499 2.00000
3 -24.2573 2.00000
4 -24.2049 2.00000
5 -16.6875 2.00000
6 -16.1108 2.00000
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8 -15.8852 2.00000
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10 -11.3922 2.00000
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12 -11.1666 2.00000
13 -10.3775 2.00000
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36 1.3087 -0.00000
37 1.8414 -0.00000
38 1.9172 -0.00000
39 2.0629 -0.00000
40 2.1047 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2578 2.00000
4 -24.2054 2.00000
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24 -6.5837 2.00000
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28 -5.7428 2.00000
29 -2.9722 0.98369
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33 1.0825 -0.00000
34 1.3409 -0.00000
35 1.3888 -0.00000
36 1.4369 -0.00000
37 1.6102 -0.00000
38 1.6338 -0.00000
39 1.8719 -0.00000
40 2.0661 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2170 2.00000
2 -24.4503 2.00000
3 -24.2577 2.00000
4 -24.2054 2.00000
5 -16.6877 2.00000
6 -16.1112 2.00000
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8 -15.8854 2.00000
9 -12.5786 2.00000
10 -11.3929 2.00000
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12 -11.1669 2.00000
13 -10.3770 2.00000
14 -10.2277 2.00000
15 -10.1094 2.00000
16 -10.0689 2.00000
17 -10.0183 2.00000
18 -9.7848 2.00000
19 -9.6871 2.00000
20 -9.6037 2.00000
21 -7.5843 2.00000
22 -7.1398 2.00000
23 -6.8258 2.00000
24 -6.5837 2.00000
25 -6.5084 2.00000
26 -6.2111 2.00000
27 -6.0125 2.00000
28 -5.7414 2.00000
29 -2.9771 1.02509
30 -0.0823 -0.00000
31 0.3650 -0.00000
32 0.8752 -0.00000
33 0.9462 -0.00000
34 1.1803 -0.00000
35 1.1992 -0.00000
36 1.4604 -0.00000
37 1.5894 -0.00000
38 1.7133 -0.00000
39 2.0138 -0.00000
40 2.2948 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2169 2.00000
2 -24.4503 2.00000
3 -24.2577 2.00000
4 -24.2054 2.00000
5 -16.6876 2.00000
6 -16.1106 2.00000
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12 -11.1670 2.00000
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14 -10.2301 2.00000
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22 -7.1394 2.00000
23 -6.8246 2.00000
24 -6.5837 2.00000
25 -6.5137 2.00000
26 -6.2131 2.00000
27 -6.0129 2.00000
28 -5.7413 2.00000
29 -2.9707 0.97040
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2578 2.00000
4 -24.2054 2.00000
5 -16.6869 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2169 2.00000
2 -24.4502 2.00000
3 -24.2578 2.00000
4 -24.2054 2.00000
5 -16.6874 2.00000
6 -16.1108 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2170 2.00000
2 -24.4503 2.00000
3 -24.2577 2.00000
4 -24.2054 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2573 2.00000
4 -24.2050 2.00000
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24 -6.5828 2.00000
25 -6.5100 2.00000
26 -6.2091 2.00000
27 -6.0109 2.00000
28 -5.7411 2.00000
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36 1.1976 -0.00000
37 1.3687 -0.00000
38 2.0887 -0.00000
39 2.2314 -0.00000
40 2.3186 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.346 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.001 0.001 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.792 -6.791 0.015 0.098 -0.093 -0.012 -0.042 0.035
-6.791 3.790 0.030 -0.045 0.054 -0.002 0.021 -0.020
0.015 0.030 5.758 0.047 0.212 -1.886 -0.027 -0.096
0.098 -0.045 0.047 5.875 0.348 -0.027 -1.927 -0.148
-0.093 0.054 0.212 0.348 5.898 -0.096 -0.148 -1.915
-0.012 -0.002 -1.886 -0.027 -0.096 0.642 0.012 0.039
-0.042 0.021 -0.027 -1.927 -0.148 0.012 0.657 0.058
0.035 -0.020 -0.096 -0.148 -1.915 0.039 0.058 0.649
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.33380 358.98749 616.14296 -180.70042 58.25075 -68.45500
Hartree 1506.34072 1174.29551 1342.84528 -129.81352 32.28458 -61.04734
E(xc) -233.51925 -233.61393 -233.57167 -0.01229 0.10482 0.00400
Local -2944.36940 -2163.11903 -2578.72163 305.84095 -85.32811 130.50076
n-local -115.74049 -119.80774 -117.55005 -1.36898 0.60074 -0.12419
augment 21.77133 22.77544 22.06091 0.35983 -0.36691 -0.03295
Kinetic 929.35453 944.19151 932.88688 5.61460 -5.51011 -0.86466
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5812318 -4.0432181 -3.6597892 -0.0798324 0.0357692 -0.0193803
in kB -5.7377685 -6.4779524 -5.8636312 -0.1279057 0.0573086 -0.0310507
external PRESSURE = -6.0264507 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.200E+02 0.328E+01 -.124E+02 -.178E+02 -.217E+01 0.349E+00 -.216E+01 -.111E+01 -.102E-03 0.220E-02 -.161E-02
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-----------------------------------------------------------------------------------------------
-.125E+02 -.339E+02 -.117E+02 -.284E-13 0.000E+00 -.515E-13 0.124E+02 0.339E+02 0.116E+02 0.127E-01 0.146E-01 0.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09654 6.39405 4.83509 0.002219 0.020780 0.005033
5.70800 7.89200 4.53172 0.022082 -0.099979 0.050133
5.50293 6.04577 6.38079 0.007510 0.028125 -0.051724
5.72409 5.24587 3.80392 -0.040239 0.045958 0.031172
3.49480 6.29520 4.52825 0.047797 -0.024699 -0.005184
5.47992 8.64982 3.34136 -0.022867 0.036129 -0.017361
6.05193 6.93747 7.35542 -0.011372 -0.044260 0.002727
7.12068 4.90462 3.81636 -0.022080 0.034441 0.004567
2.48477 6.84222 5.37578 -0.013564 0.008302 -0.000896
5.73171 9.69766 3.55387 0.012758 0.017186 0.002079
4.42649 8.59614 3.02496 -0.029227 -0.007548 -0.010535
6.11540 8.28676 2.51783 0.018970 -0.006199 -0.010490
5.32939 7.72187 7.63133 -0.003658 0.001364 0.000726
6.97035 7.41934 6.98670 -0.003691 0.007644 -0.013723
6.28935 6.34198 8.24790 -0.003076 -0.000512 0.009688
7.71951 5.76799 3.48860 0.021654 0.004576 0.002943
7.25851 4.07430 3.11408 0.008227 -0.028842 -0.030656
7.44024 4.58825 4.82026 0.017349 0.000269 0.014195
2.70727 7.88560 5.66043 -0.021645 -0.012486 -0.001852
2.37138 6.23582 6.28926 0.009520 0.014700 -0.001805
1.53802 6.82452 4.81696 0.002347 0.009231 0.019512
4.82242 3.65038 3.99499 0.000988 -0.004182 0.001450
-----------------------------------------------------------------------------------
total drift: -0.009195 0.003327 -0.012764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0826782426 eV
energy without entropy= -116.0262961582 energy(sigma->0) = -116.06388421
d Force =-0.2529282E-06[-0.837E-04, 0.832E-04] d Energy = 0.3969403E-04-0.399E-04
d Force =-0.1237486E+00[-0.115E+00,-0.132E+00] d Ewald =-0.1237499E+00 0.131E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4680377E-04 (-0.4874064E-02)
number of electron 57.0000096 magnetization
augmentation part 3.0681467 magnetization
free energy = -0.116082627012E+03 energy without entropy= -0.116026244750E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5705121E-04 (-0.7328900E-04)
number of electron 57.0000096 magnetization
augmentation part 3.0683437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
1.3428
free energy = -0.116082684063E+03 energy without entropy= -0.116026301819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 296( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3749651E-05 (-0.2212531E-05)
number of electron 57.0000096 magnetization
augmentation part 3.0683437 magnetization
free energy = -0.116082680313E+03 energy without entropy= -0.116026298104E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.6063 2 -79.7885 3 -79.7627 4 -80.2482 5 -79.7083
6 -58.8607 7 -58.8847 8 -58.9826 9 -58.9083 10 -41.0914
11 -41.1308 12 -41.1493 13 -41.1379 14 -41.1115 15 -41.1373
16 -41.3536 17 -41.2485 18 -41.2120 19 -41.1949 20 -41.0999
21 -41.1633 22 -39.1612
E-fermi : -2.9771 XC(G=0): -2.5300 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2166 2.00000
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3 -24.2580 2.00000
4 -24.2046 2.00000
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25 -6.5083 2.00000
26 -6.2097 2.00000
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28 -5.7405 2.00000
29 -2.9801 1.02506
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2166 2.00000
2 -24.4505 2.00000
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4 -24.2047 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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40 2.3192 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.609 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.195 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.346 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.786 -6.788 0.011 0.097 -0.092 -0.010 -0.041 0.035
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0.011 0.032 5.755 0.049 0.209 -1.885 -0.028 -0.095
0.097 -0.044 0.049 5.873 0.346 -0.028 -1.927 -0.147
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0.035 -0.019 -0.095 -0.147 -1.914 0.038 0.058 0.649
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.15916 359.27134 615.97380 -180.86858 58.18376 -68.88177
Hartree 1506.25467 1174.51165 1342.63497 -129.85257 32.19097 -61.28719
E(xc) -233.51956 -233.61385 -233.57185 -0.01242 0.10414 0.00348
Local -2944.12814 -2163.61080 -2578.33641 306.02833 -85.16249 131.13969
n-local -115.74823 -119.80824 -117.55195 -1.37585 0.60373 -0.13059
augment 21.77132 22.77252 22.05916 0.36063 -0.36685 -0.03137
Kinetic 929.35419 944.16456 932.88525 5.62074 -5.51414 -0.84792
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6090654 -4.0652998 -3.6594882 -0.0997170 0.0391173 -0.0356701
in kB -5.7823627 -6.5133312 -5.8631490 -0.1597643 0.0626728 -0.0571498
external PRESSURE = -6.0529476 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.121E+02 0.200E+02 0.335E+01 -.125E+02 -.178E+02 -.222E+01 0.338E+00 -.214E+01 -.111E+01 0.190E-03 0.123E-02 -.265E-02
-.123E+03 -.195E+03 -.475E+02 0.141E+03 0.206E+03 0.738E+02 -.185E+02 -.106E+02 -.262E+02 0.800E-02 -.621E-02 -.621E-02
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0.387E+02 0.168E+03 0.181E+03 -.622E+02 -.180E+03 -.203E+03 0.234E+02 0.119E+02 0.214E+02 0.177E-02 -.213E-02 0.629E-02
0.191E+03 0.944E+02 0.139E+03 -.198E+03 -.113E+03 -.169E+03 0.695E+01 0.181E+02 0.298E+02 0.102E-01 0.552E-02 -.444E-02
-.148E+01 -.160E+03 0.157E+03 0.443E+00 0.164E+03 -.163E+03 0.101E+01 -.407E+01 0.559E+01 -.110E-02 -.328E-02 -.385E-02
-.810E+02 -.806E+02 -.187E+03 0.838E+02 0.849E+02 0.192E+03 -.282E+01 -.429E+01 -.486E+01 0.411E-02 0.451E-02 0.330E-02
-.189E+03 0.102E+03 0.523E+02 0.196E+03 -.104E+03 -.524E+02 -.701E+01 0.231E+01 0.256E-01 -.381E-03 -.211E-02 0.559E-02
0.190E+03 -.530E+02 -.850E+02 -.195E+03 0.553E+02 0.890E+02 0.513E+01 -.227E+01 -.401E+01 -.158E-02 -.108E-02 -.369E-03
-.155E+02 -.763E+02 0.569E+01 0.168E+02 0.818E+02 -.459E+01 -.128E+01 -.547E+01 -.109E+01 0.197E-03 -.279E-03 -.111E-02
0.596E+02 -.266E+02 0.440E+02 -.650E+02 0.264E+02 -.457E+02 0.538E+01 0.231E+00 0.166E+01 0.373E-03 -.456E-03 -.261E-03
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0.308E+02 -.561E+02 -.458E+02 -.345E+02 0.601E+02 0.472E+02 0.365E+01 -.401E+01 -.144E+01 0.159E-02 0.964E-03 0.437E-03
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0.220E+02 -.696E+02 -.280E+02 -.210E+02 0.748E+02 0.294E+02 -.105E+01 -.527E+01 -.143E+01 0.240E-03 -.864E-03 0.156E-02
0.361E+02 0.307E+02 -.636E+02 -.367E+02 -.338E+02 0.682E+02 0.585E+00 0.309E+01 -.466E+01 -.135E-02 -.136E-02 -.913E-03
0.708E+02 -.461E+01 0.235E+02 -.757E+02 0.451E+01 -.263E+02 0.489E+01 0.113E+00 0.287E+01 0.331E-03 0.107E-02 -.778E-03
0.208E+02 0.499E+02 0.703E+01 -.208E+02 -.500E+02 -.706E+01 0.575E-01 0.157E-02 0.353E-01 0.656E-04 -.246E-04 -.995E-03
-----------------------------------------------------------------------------------------------
-.124E+02 -.340E+02 -.116E+02 -.171E-12 -.114E-12 0.471E-13 0.124E+02 0.340E+02 0.116E+02 0.218E-01 0.142E-01 0.634E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09641 6.39355 4.83469 -0.002455 0.032869 0.008822
5.70746 7.89226 4.53201 0.024410 -0.119822 0.057226
5.50306 6.04467 6.38031 0.008269 0.040157 -0.049776
5.72404 5.24603 3.80316 -0.036266 0.042928 0.033875
3.49427 6.29476 4.52831 0.065280 -0.027993 -0.012222
5.48013 8.65012 3.34194 -0.027227 0.040886 -0.022521
6.05151 6.93686 7.35512 -0.010013 -0.052782 0.000037
7.12080 4.90497 3.81539 -0.023894 0.036119 0.011359
2.48487 6.84229 5.37568 -0.016287 0.022169 0.002945
5.73117 9.69796 3.55510 0.013366 0.019095 0.000661
4.42695 8.59620 3.02465 -0.029746 -0.007860 -0.011634
6.11636 8.28769 2.51876 0.019659 -0.006915 -0.012568
5.32824 7.72027 7.63142 -0.006020 0.004122 0.001424
6.96939 7.41971 6.98629 -0.004621 0.007610 -0.014410
6.28994 6.34132 8.24737 -0.004611 -0.000173 0.008190
7.71959 5.76849 3.48814 0.020848 0.006067 0.002122
7.25858 4.07525 3.11275 0.009131 -0.034545 -0.034743
7.44062 4.58810 4.81915 0.014822 0.000548 0.012318
2.70646 7.88711 5.65690 -0.025780 -0.020566 -0.002491
2.37393 6.23846 6.29105 0.007777 0.013006 0.000778
1.53721 6.82157 4.81843 0.002676 0.009476 0.019805
4.82272 3.65001 3.99926 0.000683 -0.004395 0.000804
-----------------------------------------------------------------------------------
total drift: -0.002000 0.009604 -0.008487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0826803132 eV
energy without entropy= -116.0262981036 energy(sigma->0) = -116.06388624
d Force = 0.1433840E-04[-0.133E-04, 0.420E-04] d Energy = 0.2070638E-05 0.123E-04
d Force = 0.5996030E-01[ 0.621E-01, 0.578E-01] d Ewald = 0.5996045E-01-0.148E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3050966E-04 (-0.5349277E-01)
number of electron 57.0000094 magnetization
augmentation part 3.0673424 magnetization
free energy = -0.116082653553E+03 energy without entropy= -0.116026269993E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 2) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6216464E-03 (-0.8046702E-03)
number of electron 57.0000094 magnetization
augmentation part 3.0683680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785
free energy = -0.116083275200E+03 energy without entropy= -0.116026891618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.4504483E-04 (-0.2384201E-04)
number of electron 57.0000094 magnetization
augmentation part 3.0680128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
0.9459 2.5405
free energy = -0.116083230155E+03 energy without entropy= -0.116026846632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 4) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.6994481E-05 (-0.1643079E-04)
number of electron 57.0000094 magnetization
augmentation part 3.0676417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
2.4486 0.9110 0.9110
free energy = -0.116083237149E+03 energy without entropy= -0.116026853628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 297( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.3501447E-05 (-0.2805664E-05)
number of electron 57.0000094 magnetization
augmentation part 3.0676417 magnetization
free energy = -0.116083233648E+03 energy without entropy= -0.116026850123E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5991 2 -79.7864 3 -79.7563 4 -80.2480 5 -79.7038
6 -58.8659 7 -58.8842 8 -58.9869 9 -58.9068 10 -41.0961
11 -41.1346 12 -41.1502 13 -41.1359 14 -41.1050 15 -41.1376
16 -41.3556 17 -41.2456 18 -41.2105 19 -41.1879 20 -41.1018
21 -41.1650 22 -39.1657
E-fermi : -2.9865 XC(G=0): -2.5304 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2141 2.00000
2 -24.4466 2.00000
3 -24.2528 2.00000
4 -24.1964 2.00000
5 -16.6863 2.00000
6 -16.1103 2.00000
7 -16.0042 2.00000
8 -15.8838 2.00000
9 -12.5749 2.00000
10 -11.3901 2.00000
11 -11.2196 2.00000
12 -11.1631 2.00000
13 -10.3750 2.00000
14 -10.2255 2.00000
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23 -6.8255 2.00000
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29 -2.9831 0.97068
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33 1.0066 -0.00000
34 1.0640 -0.00000
35 1.1992 -0.00000
36 1.3108 -0.00000
37 1.8392 -0.00000
38 1.9211 -0.00000
39 2.0587 -0.00000
40 2.1034 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2145 2.00000
2 -24.4470 2.00000
3 -24.2533 2.00000
4 -24.1969 2.00000
5 -16.6858 2.00000
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14 -10.2262 2.00000
15 -10.1055 2.00000
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18 -9.7808 2.00000
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22 -7.1328 2.00000
23 -6.8265 2.00000
24 -6.5804 2.00000
25 -6.5167 2.00000
26 -6.2127 2.00000
27 -6.0077 2.00000
28 -5.7395 2.00000
29 -2.9846 0.98409
30 0.0031 -0.00000
31 0.2441 -0.00000
32 0.8006 -0.00000
33 1.0811 -0.00000
34 1.3394 -0.00000
35 1.3908 -0.00000
36 1.4365 -0.00000
37 1.6065 -0.00000
38 1.6312 -0.00000
39 1.8759 -0.00000
40 2.0620 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2145 2.00000
2 -24.4470 2.00000
3 -24.2532 2.00000
4 -24.1970 2.00000
5 -16.6865 2.00000
6 -16.1107 2.00000
7 -16.0045 2.00000
8 -15.8840 2.00000
9 -12.5753 2.00000
10 -11.3908 2.00000
11 -11.2199 2.00000
12 -11.1634 2.00000
13 -10.3745 2.00000
14 -10.2249 2.00000
15 -10.1072 2.00000
16 -10.0668 2.00000
17 -10.0149 2.00000
18 -9.7818 2.00000
19 -9.6851 2.00000
20 -9.6000 2.00000
21 -7.5843 2.00000
22 -7.1377 2.00000
23 -6.8279 2.00000
24 -6.5803 2.00000
25 -6.5105 2.00000
26 -6.2100 2.00000
27 -6.0089 2.00000
28 -5.7381 2.00000
29 -2.9894 1.02466
30 -0.0828 -0.00000
31 0.3633 -0.00000
32 0.8772 -0.00000
33 0.9468 -0.00000
34 1.1795 -0.00000
35 1.1981 -0.00000
36 1.4617 -0.00000
37 1.5875 -0.00000
38 1.7122 -0.00000
39 2.0133 -0.00000
40 2.2947 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2145 2.00000
2 -24.4470 2.00000
3 -24.2532 2.00000
4 -24.1970 2.00000
5 -16.6864 2.00000
6 -16.1102 2.00000
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9 -12.5747 2.00000
10 -11.3904 2.00000
11 -11.2215 2.00000
12 -11.1635 2.00000
13 -10.3754 2.00000
14 -10.2273 2.00000
15 -10.1021 2.00000
16 -10.0673 2.00000
17 -10.0150 2.00000
18 -9.7814 2.00000
19 -9.6849 2.00000
20 -9.6001 2.00000
21 -7.5831 2.00000
22 -7.1373 2.00000
23 -6.8266 2.00000
24 -6.5803 2.00000
25 -6.5159 2.00000
26 -6.2120 2.00000
27 -6.0092 2.00000
28 -5.7381 2.00000
29 -2.9831 0.97095
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32 0.8921 -0.00000
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34 1.2315 -0.00000
35 1.3532 -0.00000
36 1.4551 -0.00000
37 1.5116 -0.00000
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40 2.2231 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2145 2.00000
2 -24.4470 2.00000
3 -24.2533 2.00000
4 -24.1969 2.00000
5 -16.6857 2.00000
6 -16.1104 2.00000
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23 -6.8278 2.00000
24 -6.5800 2.00000
25 -6.5125 2.00000
26 -6.2097 2.00000
27 -6.0079 2.00000
28 -5.7391 2.00000
29 -2.9901 1.03054
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36 1.4538 -0.00000
37 1.5374 -0.00000
38 1.8305 -0.00000
39 2.0185 -0.00000
40 2.1504 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2145 2.00000
2 -24.4469 2.00000
3 -24.2533 2.00000
4 -24.1969 2.00000
5 -16.6862 2.00000
6 -16.1103 2.00000
7 -16.0051 2.00000
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9 -12.5747 2.00000
10 -11.3908 2.00000
11 -11.2212 2.00000
12 -11.1634 2.00000
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25 -6.5114 2.00000
26 -6.2088 2.00000
27 -6.0090 2.00000
28 -5.7378 2.00000
29 -2.9888 1.01916
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40 2.1406 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2145 2.00000
2 -24.4469 2.00000
3 -24.2532 2.00000
4 -24.1970 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2142 2.00000
2 -24.4466 2.00000
3 -24.2528 2.00000
4 -24.1966 2.00000
5 -16.6853 2.00000
6 -16.1098 2.00000
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14 -10.2259 2.00000
15 -10.1049 2.00000
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20 -9.5999 2.00000
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23 -6.8275 2.00000
24 -6.5793 2.00000
25 -6.5123 2.00000
26 -6.2081 2.00000
27 -6.0072 2.00000
28 -5.7378 2.00000
29 -2.9891 1.02155
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36 1.1956 -0.00000
37 1.3677 -0.00000
38 2.0869 -0.00000
39 2.2280 -0.00000
40 2.3213 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.365 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.365 38.194 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.346 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.805 -6.799 0.008 0.092 -0.083 -0.009 -0.040 0.031
-6.799 3.795 0.034 -0.041 0.048 -0.004 0.019 -0.017
0.008 0.034 5.769 0.054 0.207 -1.890 -0.030 -0.095
0.092 -0.041 0.054 5.881 0.343 -0.030 -1.929 -0.146
-0.083 0.048 0.207 0.343 5.900 -0.094 -0.146 -1.916
-0.009 -0.004 -1.890 -0.030 -0.094 0.643 0.013 0.038
-0.040 0.019 -0.030 -1.929 -0.146 0.013 0.658 0.058
0.031 -0.017 -0.095 -0.146 -1.916 0.038 0.058 0.650
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.04109 360.29628 615.46688 -181.21838 58.23908 -69.94483
Hartree 1506.36182 1175.19981 1342.32211 -130.07137 32.05599 -61.97768
E(xc) -233.51333 -233.60732 -233.56543 -0.01333 0.10264 0.00240
Local -2944.17369 -2165.29567 -2577.57105 306.57685 -85.05651 132.85628
n-local -115.72552 -119.76003 -117.51202 -1.38797 0.60879 -0.14615
augment 21.77151 22.76664 22.05733 0.36357 -0.36640 -0.02746
Kinetic 929.28935 944.08088 932.86067 5.65543 -5.52136 -0.81753
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7012452 -4.0718907 -3.6939847 -0.0951948 0.0622238 -0.0549626
in kB -5.9300512 -6.5238909 -5.9184185 -0.1525190 0.0996935 -0.0880598
external PRESSURE = -6.1241202 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 0.199E+02 0.352E+01 -.126E+02 -.178E+02 -.239E+01 0.294E+00 -.212E+01 -.110E+01 0.497E-03 -.331E-03 0.174E-03
-.123E+03 -.196E+03 -.475E+02 0.141E+03 0.206E+03 0.737E+02 -.184E+02 -.106E+02 -.262E+02 -.296E-02 -.717E-02 0.880E-02
-.477E+01 0.172E+03 -.187E+03 -.140E+01 -.204E+03 0.193E+03 0.619E+01 0.323E+02 -.661E+01 0.158E-02 -.520E-02 -.999E-02
0.386E+02 0.168E+03 0.182E+03 -.620E+02 -.180E+03 -.203E+03 0.234E+02 0.119E+02 0.215E+02 -.852E-02 0.732E-02 -.878E-02
0.191E+03 0.948E+02 0.139E+03 -.198E+03 -.113E+03 -.169E+03 0.697E+01 0.182E+02 0.298E+02 0.131E-02 -.463E-02 -.305E-02
-.165E+01 -.160E+03 0.157E+03 0.626E+00 0.164E+03 -.162E+03 0.101E+01 -.409E+01 0.558E+01 0.565E-03 0.430E-02 -.611E-03
-.808E+02 -.804E+02 -.187E+03 0.836E+02 0.847E+02 0.192E+03 -.281E+01 -.428E+01 -.487E+01 -.360E-02 -.465E-02 -.304E-02
-.189E+03 0.101E+03 0.526E+02 0.196E+03 -.104E+03 -.526E+02 -.700E+01 0.230E+01 0.333E-01 0.197E-03 0.291E-02 -.698E-02
0.190E+03 -.533E+02 -.849E+02 -.195E+03 0.556E+02 0.889E+02 0.513E+01 -.228E+01 -.401E+01 0.191E-02 0.581E-03 -.240E-02
-.154E+02 -.763E+02 0.553E+01 0.167E+02 0.818E+02 -.442E+01 -.128E+01 -.547E+01 -.111E+01 0.232E-03 0.102E-02 -.277E-03
0.595E+02 -.265E+02 0.441E+02 -.649E+02 0.263E+02 -.458E+02 0.537E+01 0.239E+00 0.167E+01 -.104E-02 0.512E-03 -.418E-03
-.389E+02 -.562E+01 0.680E+02 0.422E+02 0.383E+01 -.722E+02 -.323E+01 0.179E+01 0.419E+01 0.812E-03 0.284E-04 -.941E-03
0.310E+02 -.559E+02 -.459E+02 -.346E+02 0.599E+02 0.473E+02 0.366E+01 -.400E+01 -.144E+01 -.588E-03 -.110E-03 -.130E-04
-.677E+02 -.384E+02 -.122E+02 0.724E+02 0.409E+02 0.103E+02 -.468E+01 -.253E+01 0.187E+01 0.353E-03 -.976E-04 -.680E-03
-.234E+02 0.268E+02 -.692E+02 0.247E+02 -.299E+02 0.738E+02 -.125E+01 0.307E+01 -.462E+01 -.377E-03 -.669E-03 0.447E-03
-.630E+02 -.308E+02 0.312E+02 0.661E+02 0.352E+02 -.329E+02 -.311E+01 -.439E+01 0.168E+01 0.312E-03 0.612E-03 -.107E-02
-.298E+02 0.595E+02 0.482E+02 0.306E+02 -.639E+02 -.519E+02 -.725E+00 0.437E+01 0.368E+01 0.141E-03 -.459E-03 -.153E-02
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0.222E+02 -.698E+02 -.273E+02 -.212E+02 0.751E+02 0.286E+02 -.103E+01 -.528E+01 -.137E+01 0.226E-03 0.152E-03 -.158E-03
0.358E+02 0.302E+02 -.640E+02 -.363E+02 -.332E+02 0.687E+02 0.542E+00 0.305E+01 -.470E+01 -.112E-04 -.136E-03 -.163E-05
0.709E+02 -.403E+01 0.231E+02 -.758E+02 0.388E+01 -.260E+02 0.491E+01 0.166E+00 0.284E+01 -.142E-03 0.346E-03 -.753E-03
0.207E+02 0.500E+02 0.670E+01 -.207E+02 -.500E+02 -.673E+01 0.570E-01 0.197E-02 0.355E-01 -.242E-03 -.212E-03 -.147E-02
-----------------------------------------------------------------------------------------------
-.124E+02 -.341E+02 -.116E+02 0.128E-12 -.178E-12 0.207E-12 0.124E+02 0.341E+02 0.116E+02 -.864E-02 -.590E-02 -.324E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09591 6.39236 4.83348 -0.022147 0.038637 0.023329
5.70602 7.89136 4.53381 0.023570 -0.078279 0.021186
5.50363 6.04159 6.37801 0.016671 0.036388 -0.020302
5.72336 5.24719 3.80112 -0.001194 0.017743 0.014397
3.49350 6.29287 4.52833 0.059527 -0.026616 -0.017985
5.48042 8.65172 3.34352 -0.019735 0.003701 -0.008442
6.04998 6.93407 7.35412 0.000756 -0.036812 -0.015864
7.12083 4.90665 3.81234 -0.024660 0.012314 0.019532
2.48499 6.84285 5.37537 0.001940 0.037373 0.005339
5.72958 9.69923 3.55918 0.014184 0.024282 0.002878
4.42802 8.59625 3.02346 -0.023161 -0.006729 -0.009349
6.11979 8.29069 2.52165 0.010458 -0.000103 -0.002982
5.32435 7.71502 7.63172 -0.003553 0.000620 0.001669
6.96616 7.42102 6.98471 -0.019457 -0.000282 -0.007974
6.29181 6.33912 8.24575 -0.007403 -0.006133 0.005850
7.72016 5.77023 3.48662 0.015138 0.013157 0.000486
7.25894 4.07789 3.10784 0.004734 -0.021419 -0.023384
7.44209 4.58760 4.81566 0.000705 0.007931 -0.005330
2.70340 7.89180 5.64515 -0.032623 -0.032441 -0.004011
2.38248 6.24741 6.29698 0.003934 0.011626 0.005855
1.53459 6.81196 4.82359 0.001306 0.008735 0.015299
4.82372 3.64874 4.01345 0.001010 -0.003694 -0.000196
-----------------------------------------------------------------------------------
total drift: -0.005164 0.002489 -0.004124
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0832336478 eV
energy without entropy= -116.0268501228 energy(sigma->0) = -116.06443914
d Force = 0.5439189E-03[ 0.412E-03, 0.676E-03] d Energy = 0.5533346E-03-0.942E-05
d Force =-0.3999672E+00[-0.376E+00,-0.424E+00] d Ewald =-0.3999636E+00-0.363E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000553 1 .order -0.000544 -0.000676 -0.000412
(g-gl).g = 0.246E-02 g.g = 0.239E-02 gl.gl = 0.251E-02
g(Force) = 0.239E-02 g(Stress)= 0.000E+00 ortho =-0.149E-03
gamma = 0.97955
trial = 0.30186
opt step = 0.77273 (harmonic = 0.77273) maximal distance =0.03630928
next E = -116.083545 (d E = -0.00087)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1112972E-02 (-0.1306505E+00)
number of electron 57.0000096 magnetization
augmentation part 3.0664129 magnetization
free energy = -0.116082124177E+03 energy without entropy= -0.116025738614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 2) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1568735E-02 (-0.2006579E-02)
number of electron 57.0000096 magnetization
augmentation part 3.0681183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
1.2520
free energy = -0.116083692912E+03 energy without entropy= -0.116027307345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1243262E-03 (-0.6029836E-04)
number of electron 57.0000096 magnetization
augmentation part 3.0674504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7370
0.9364 2.5376
free energy = -0.116083568586E+03 energy without entropy= -0.116027183103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 4) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1735777E-04 (-0.4286584E-04)
number of electron 57.0000096 magnetization
augmentation part 3.0668394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
2.4219 0.9552 0.9552
free energy = -0.116083585944E+03 energy without entropy= -0.116027200457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 298( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.9881584E-05 (-0.8233399E-05)
number of electron 57.0000096 magnetization
augmentation part 3.0668394 magnetization
free energy = -0.116083576062E+03 energy without entropy= -0.116027190569E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5884 2 -79.7828 3 -79.7491 4 -80.2482 5 -79.6974
6 -58.8720 7 -58.8816 8 -58.9920 9 -58.9059 10 -41.1059
11 -41.1398 12 -41.1502 13 -41.1311 14 -41.0918 15 -41.1373
16 -41.3601 17 -41.2410 18 -41.2037 19 -41.1761 20 -41.1019
21 -41.1653 22 -39.1725
E-fermi : -3.0017 XC(G=0): -2.5291 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2109 2.00000
2 -24.4409 2.00000
3 -24.2456 2.00000
4 -24.1847 2.00000
5 -16.6840 2.00000
6 -16.1104 2.00000
7 -16.0034 2.00000
8 -15.8808 2.00000
9 -12.5694 2.00000
10 -11.3869 2.00000
11 -11.2135 2.00000
12 -11.1571 2.00000
13 -10.3702 2.00000
14 -10.2208 2.00000
15 -10.1014 2.00000
16 -10.0617 2.00000
17 -10.0087 2.00000
18 -9.7751 2.00000
19 -9.6806 2.00000
20 -9.5949 2.00000
21 -7.5817 2.00000
22 -7.1355 2.00000
23 -6.8283 2.00000
24 -6.5769 2.00000
25 -6.5165 2.00000
26 -6.2123 2.00000
27 -6.0046 2.00000
28 -5.7337 2.00000
29 -2.9983 0.97149
30 -0.2310 -0.00000
31 0.7057 -0.00000
32 0.8777 -0.00000
33 1.0083 -0.00000
34 1.0631 -0.00000
35 1.1992 -0.00000
36 1.3146 -0.00000
37 1.8370 -0.00000
38 1.9287 -0.00000
39 2.0535 -0.00000
40 2.1022 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2113 2.00000
2 -24.4414 2.00000
3 -24.2460 2.00000
4 -24.1852 2.00000
5 -16.6835 2.00000
6 -16.1102 2.00000
7 -16.0037 2.00000
8 -15.8826 2.00000
9 -12.5689 2.00000
10 -11.3864 2.00000
11 -11.2139 2.00000
12 -11.1563 2.00000
13 -10.3724 2.00000
14 -10.2215 2.00000
15 -10.1028 2.00000
16 -10.0610 2.00000
17 -10.0091 2.00000
18 -9.7755 2.00000
19 -9.6837 2.00000
20 -9.5955 2.00000
21 -7.5851 2.00000
22 -7.1315 2.00000
23 -6.8294 2.00000
24 -6.5775 2.00000
25 -6.5193 2.00000
26 -6.2130 2.00000
27 -6.0043 2.00000
28 -5.7357 2.00000
29 -2.9998 0.98467
30 0.0028 -0.00000
31 0.2447 -0.00000
32 0.8019 -0.00000
33 1.0802 -0.00000
34 1.3378 -0.00000
35 1.3946 -0.00000
36 1.4358 -0.00000
37 1.6029 -0.00000
38 1.6292 -0.00000
39 1.8828 -0.00000
40 2.0577 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2113 2.00000
2 -24.4413 2.00000
3 -24.2460 2.00000
4 -24.1852 2.00000
5 -16.6842 2.00000
6 -16.1108 2.00000
7 -16.0037 2.00000
8 -15.8809 2.00000
9 -12.5699 2.00000
10 -11.3876 2.00000
11 -11.2138 2.00000
12 -11.1574 2.00000
13 -10.3697 2.00000
14 -10.2201 2.00000
15 -10.1045 2.00000
16 -10.0624 2.00000
17 -10.0091 2.00000
18 -9.7764 2.00000
19 -9.6808 2.00000
20 -9.5955 2.00000
21 -7.5837 2.00000
22 -7.1365 2.00000
23 -6.8307 2.00000
24 -6.5773 2.00000
25 -6.5132 2.00000
26 -6.2103 2.00000
27 -6.0055 2.00000
28 -5.7345 2.00000
29 -3.0045 1.02405
30 -0.0833 -0.00000
31 0.3623 -0.00000
32 0.8799 -0.00000
33 0.9484 -0.00000
34 1.1790 -0.00000
35 1.1969 -0.00000
36 1.4640 -0.00000
37 1.5861 -0.00000
38 1.7123 -0.00000
39 2.0132 -0.00000
40 2.2934 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2112 2.00000
2 -24.4414 2.00000
3 -24.2460 2.00000
4 -24.1852 2.00000
5 -16.6841 2.00000
6 -16.1102 2.00000
7 -16.0043 2.00000
8 -15.8810 2.00000
9 -12.5692 2.00000
10 -11.3872 2.00000
11 -11.2154 2.00000
12 -11.1574 2.00000
13 -10.3706 2.00000
14 -10.2226 2.00000
15 -10.0994 2.00000
16 -10.0629 2.00000
17 -10.0093 2.00000
18 -9.7760 2.00000
19 -9.6806 2.00000
20 -9.5955 2.00000
21 -7.5825 2.00000
22 -7.1361 2.00000
23 -6.8295 2.00000
24 -6.5774 2.00000
25 -6.5185 2.00000
26 -6.2123 2.00000
27 -6.0058 2.00000
28 -5.7344 2.00000
29 -2.9983 0.97171
30 0.0140 -0.00000
31 0.1137 -0.00000
32 0.8947 -0.00000
33 1.1654 -0.00000
34 1.2346 -0.00000
35 1.3527 -0.00000
36 1.4579 -0.00000
37 1.5133 -0.00000
38 1.7209 -0.00000
39 1.7795 -0.00000
40 2.2269 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2112 2.00000
2 -24.4413 2.00000
3 -24.2461 2.00000
4 -24.1851 2.00000
5 -16.6834 2.00000
6 -16.1104 2.00000
7 -16.0037 2.00000
8 -15.8826 2.00000
9 -12.5688 2.00000
10 -11.3867 2.00000
11 -11.2137 2.00000
12 -11.1562 2.00000
13 -10.3713 2.00000
14 -10.2203 2.00000
15 -10.1052 2.00000
16 -10.0610 2.00000
17 -10.0089 2.00000
18 -9.7760 2.00000
19 -9.6836 2.00000
20 -9.5956 2.00000
21 -7.5861 2.00000
22 -7.1320 2.00000
23 -6.8307 2.00000
24 -6.5769 2.00000
25 -6.5152 2.00000
26 -6.2100 2.00000
27 -6.0045 2.00000
28 -5.7354 2.00000
29 -3.0052 1.02980
30 0.1753 -0.00000
31 0.3000 -0.00000
32 0.5938 -0.00000
33 0.7968 -0.00000
34 1.1163 -0.00000
35 1.3350 -0.00000
36 1.4554 -0.00000
37 1.5328 -0.00000
38 1.8273 -0.00000
39 2.0253 -0.00000
40 2.1479 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2112 2.00000
2 -24.4413 2.00000
3 -24.2461 2.00000
4 -24.1852 2.00000
5 -16.6839 2.00000
6 -16.1104 2.00000
7 -16.0043 2.00000
8 -15.8809 2.00000
9 -12.5693 2.00000
10 -11.3875 2.00000
11 -11.2152 2.00000
12 -11.1574 2.00000
13 -10.3694 2.00000
14 -10.2214 2.00000
15 -10.1020 2.00000
16 -10.0628 2.00000
17 -10.0092 2.00000
18 -9.7768 2.00000
19 -9.6803 2.00000
20 -9.5954 2.00000
21 -7.5839 2.00000
22 -7.1361 2.00000
23 -6.8309 2.00000
24 -6.5770 2.00000
25 -6.5141 2.00000
26 -6.2091 2.00000
27 -6.0056 2.00000
28 -5.7341 2.00000
29 -3.0038 1.01846
30 0.1445 -0.00000
31 0.2399 -0.00000
32 0.6202 -0.00000
33 0.7226 -0.00000
34 1.0952 -0.00000
35 1.4246 -0.00000
36 1.5203 -0.00000
37 1.7371 -0.00000
38 1.7807 -0.00000
39 1.9523 -0.00000
40 2.1426 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2113 2.00000
2 -24.4413 2.00000
3 -24.2460 2.00000
4 -24.1852 2.00000
5 -16.6833 2.00000
6 -16.1099 2.00000
7 -16.0043 2.00000
8 -15.8826 2.00000
9 -12.5683 2.00000
10 -11.3861 2.00000
11 -11.2154 2.00000
12 -11.1564 2.00000
13 -10.3722 2.00000
14 -10.2226 2.00000
15 -10.1003 2.00000
16 -10.0617 2.00000
17 -10.0089 2.00000
18 -9.7757 2.00000
19 -9.6834 2.00000
20 -9.5956 2.00000
21 -7.5849 2.00000
22 -7.1312 2.00000
23 -6.8295 2.00000
24 -6.5774 2.00000
25 -6.5202 2.00000
26 -6.2122 2.00000
27 -6.0045 2.00000
28 -5.7352 2.00000
29 -2.9992 0.97899
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31 0.3056 -0.00000
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33 0.6749 -0.00000
34 1.0904 -0.00000
35 1.4079 -0.00000
36 1.6749 -0.00000
37 1.7162 -0.00000
38 1.8146 -0.00000
39 1.9962 -0.00000
40 2.1754 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2109 2.00000
2 -24.4410 2.00000
3 -24.2456 2.00000
4 -24.1848 2.00000
5 -16.6830 2.00000
6 -16.1099 2.00000
7 -16.0041 2.00000
8 -15.8824 2.00000
9 -12.5680 2.00000
10 -11.3860 2.00000
11 -11.2148 2.00000
12 -11.1560 2.00000
13 -10.3707 2.00000
14 -10.2212 2.00000
15 -10.1023 2.00000
16 -10.0612 2.00000
17 -10.0085 2.00000
18 -9.7760 2.00000
19 -9.6828 2.00000
20 -9.5953 2.00000
21 -7.5857 2.00000
22 -7.1309 2.00000
23 -6.8304 2.00000
24 -6.5761 2.00000
25 -6.5151 2.00000
26 -6.2084 2.00000
27 -6.0038 2.00000
28 -5.7340 2.00000
29 -3.0041 1.02084
30 0.3928 -0.00000
31 0.4172 -0.00000
32 0.5109 -0.00000
33 0.7003 -0.00000
34 0.9187 -0.00000
35 0.9705 -0.00000
36 1.1940 -0.00000
37 1.3715 -0.00000
38 2.0847 -0.00000
39 2.2244 -0.00000
40 2.3248 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.192 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.841 -6.821 0.003 0.088 -0.067 -0.007 -0.038 0.025
-6.821 3.807 0.037 -0.038 0.039 -0.005 0.018 -0.014
0.003 0.037 5.792 0.061 0.205 -1.899 -0.033 -0.094
0.088 -0.038 0.061 5.895 0.339 -0.033 -1.934 -0.144
-0.067 0.039 0.205 0.339 5.909 -0.094 -0.144 -1.919
-0.007 -0.005 -1.899 -0.033 -0.094 0.647 0.014 0.038
-0.038 0.018 -0.033 -1.934 -0.144 0.014 0.660 0.057
0.025 -0.014 -0.094 -0.144 -1.919 0.038 0.057 0.651
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.80594 361.84705 614.68087 -181.76197 58.33089 -71.57979
Hartree 1506.49479 1176.25356 1341.85353 -130.41155 31.84506 -63.04502
E(xc) -233.50013 -233.59397 -233.55200 -0.01487 0.10047 0.00077
Local -2944.14572 -2167.84809 -2576.39402 307.42853 -84.89472 135.50074
n-local -115.68307 -119.67051 -117.44474 -1.39855 0.61194 -0.16761
augment 21.77500 22.76060 22.05717 0.36837 -0.36591 -0.02138
Kinetic 929.18595 943.93756 932.81168 5.70601 -5.53606 -0.77110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8197293 -4.0662754 -3.7399898 -0.0840377 0.0916804 -0.0833829
in kB -6.1198836 -6.5148943 -5.9921268 -0.1346434 0.1468883 -0.1335942
external PRESSURE = -6.2089682 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.127E+02 0.199E+02 0.380E+01 -.129E+02 -.177E+02 -.266E+01 0.222E+00 -.211E+01 -.109E+01 0.778E-03 0.574E-03 -.606E-03
-.122E+03 -.196E+03 -.475E+02 0.140E+03 0.207E+03 0.737E+02 -.183E+02 -.106E+02 -.262E+02 -.396E-02 -.752E-02 0.108E-01
-.551E+01 0.173E+03 -.187E+03 -.512E+00 -.205E+03 0.193E+03 0.605E+01 0.324E+02 -.652E+01 0.243E-02 -.509E-02 -.133E-01
0.383E+02 0.168E+03 0.183E+03 -.617E+02 -.180E+03 -.204E+03 0.234E+02 0.120E+02 0.215E+02 -.113E-01 0.944E-02 -.139E-01
0.192E+03 0.953E+02 0.139E+03 -.199E+03 -.114E+03 -.169E+03 0.700E+01 0.183E+02 0.297E+02 0.227E-02 -.589E-02 -.634E-02
-.191E+01 -.160E+03 0.156E+03 0.911E+00 0.164E+03 -.162E+03 0.993E+00 -.413E+01 0.557E+01 0.829E-03 0.678E-02 -.148E-02
-.805E+02 -.802E+02 -.188E+03 0.833E+02 0.844E+02 0.192E+03 -.278E+01 -.427E+01 -.488E+01 -.466E-02 -.510E-02 -.325E-02
-.189E+03 0.101E+03 0.530E+02 0.196E+03 -.103E+03 -.530E+02 -.700E+01 0.227E+01 0.420E-01 0.115E-02 0.348E-02 -.104E-01
0.190E+03 -.537E+02 -.849E+02 -.195E+03 0.561E+02 0.889E+02 0.513E+01 -.229E+01 -.400E+01 0.229E-02 0.150E-02 -.368E-02
-.153E+02 -.763E+02 0.528E+01 0.165E+02 0.818E+02 -.414E+01 -.126E+01 -.548E+01 -.113E+01 0.316E-03 0.144E-02 -.613E-03
0.594E+02 -.264E+02 0.443E+02 -.648E+02 0.262E+02 -.460E+02 0.536E+01 0.252E+00 0.169E+01 -.141E-02 0.891E-03 -.726E-03
-.392E+02 -.582E+01 0.678E+02 0.424E+02 0.405E+01 -.719E+02 -.325E+01 0.178E+01 0.417E+01 0.108E-02 0.206E-03 -.140E-02
0.312E+02 -.557E+02 -.460E+02 -.349E+02 0.596E+02 0.475E+02 0.368E+01 -.398E+01 -.145E+01 -.698E-03 0.869E-04 0.164E-03
-.675E+02 -.387E+02 -.123E+02 0.721E+02 0.412E+02 0.104E+02 -.465E+01 -.256E+01 0.187E+01 0.576E-03 0.992E-04 -.819E-03
-.237E+02 0.268E+02 -.691E+02 0.250E+02 -.299E+02 0.737E+02 -.128E+01 0.307E+01 -.462E+01 -.486E-03 -.722E-03 0.911E-03
-.630E+02 -.308E+02 0.312E+02 0.661E+02 0.352E+02 -.328E+02 -.312E+01 -.439E+01 0.167E+01 0.545E-03 0.829E-03 -.160E-02
-.298E+02 0.593E+02 0.484E+02 0.305E+02 -.637E+02 -.521E+02 -.727E+00 0.435E+01 0.368E+01 0.252E-03 -.804E-03 -.218E-02
-.478E+02 0.397E+02 -.473E+02 0.494E+02 -.414E+02 0.524E+02 -.167E+01 0.170E+01 -.514E+01 0.114E-02 -.129E-03 0.275E-03
0.224E+02 -.701E+02 -.262E+02 -.215E+02 0.753E+02 0.275E+02 -.101E+01 -.529E+01 -.127E+01 0.380E-03 0.699E-03 -.128E-03
0.353E+02 0.294E+02 -.646E+02 -.358E+02 -.323E+02 0.693E+02 0.474E+00 0.298E+01 -.475E+01 -.219E-03 -.385E-03 0.321E-03
0.710E+02 -.313E+01 0.226E+02 -.759E+02 0.289E+01 -.254E+02 0.493E+01 0.248E+00 0.280E+01 -.603E-03 0.658E-03 -.144E-02
0.205E+02 0.500E+02 0.619E+01 -.205E+02 -.500E+02 -.622E+01 0.562E-01 0.256E-02 0.363E-01 -.413E-03 -.627E-03 -.244E-02
-----------------------------------------------------------------------------------------------
-.122E+02 -.343E+02 -.116E+02 0.355E-13 -.107E-12 -.168E-12 0.122E+02 0.343E+02 0.117E+02 -.967E-02 0.418E-03 -.519E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09515 6.39051 4.83159 -0.051698 0.038425 0.040086
5.70377 7.88996 4.53663 0.024552 -0.015185 -0.033411
5.50451 6.03679 6.37441 0.028936 0.035372 0.024115
5.72230 5.24901 3.79794 0.053867 -0.019287 -0.013480
3.49228 6.28994 4.52835 0.050300 -0.023961 -0.025086
5.48087 8.65420 3.34600 -0.007664 -0.051678 0.011655
6.04760 6.92973 7.35256 0.016322 -0.012422 -0.037978
7.12087 4.90927 3.80760 -0.028928 -0.024939 0.028136
2.48516 6.84371 5.37489 0.027321 0.063727 0.012069
5.72708 9.70120 3.56555 0.015411 0.032060 0.006965
4.42971 8.59634 3.02160 -0.013616 -0.004424 -0.005314
6.12515 8.29537 2.52616 -0.003748 0.010461 0.012205
5.31829 7.70684 7.63219 0.000163 -0.005009 0.002093
6.96111 7.42307 6.98225 -0.042562 -0.013051 0.001990
6.29473 6.33569 8.24322 -0.012443 -0.015852 0.002630
7.72106 5.77295 3.48424 0.006149 0.024549 -0.002103
7.25949 4.08201 3.10018 -0.002387 -0.000828 -0.005700
7.44438 4.58683 4.81022 -0.020495 0.019075 -0.030738
2.69862 7.89913 5.62683 -0.045507 -0.059987 -0.006608
2.39582 6.26137 6.30624 -0.001445 0.016218 0.005404
1.53050 6.79696 4.83164 0.005921 0.008982 0.014067
4.82527 3.64677 4.03557 0.001551 -0.002247 -0.000998
-----------------------------------------------------------------------------------
total drift: -0.008394 -0.012111 -0.009573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0835760624 eV
energy without entropy= -116.0271905694 energy(sigma->0) = -116.06478090
d Force = 0.3263238E-03[ 0.102E-04, 0.642E-03] d Energy = 0.3424147E-03-0.161E-04
d Force =-0.5296255E+00[-0.472E+00,-0.587E+00] d Ewald =-0.5296001E+00-0.254E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1773213E-04 (-0.4527365E-01)
number of electron 57.0000095 magnetization
augmentation part 3.0666938 magnetization
free energy = -0.116083603676E+03 energy without entropy= -0.116027217790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.5271163E-03 (-0.6913738E-03)
number of electron 57.0000095 magnetization
augmentation part 3.0678744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897
free energy = -0.116084130792E+03 energy without entropy= -0.116027744817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 3) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4116644E-04 (-0.2287204E-04)
number of electron 57.0000095 magnetization
augmentation part 3.0673620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
0.9252 2.4670
free energy = -0.116084089626E+03 energy without entropy= -0.116027703632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8654860E-05 (-0.1185744E-04)
number of electron 57.0000095 magnetization
augmentation part 3.0670920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.3969 1.0492 1.0492
free energy = -0.116084098281E+03 energy without entropy= -0.116027712205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 299( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.6132359E-06 (-0.2387798E-05)
number of electron 57.0000095 magnetization
augmentation part 3.0670920 magnetization
free energy = -0.116084097668E+03 energy without entropy= -0.116027711581E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5854 2 -79.7855 3 -79.7511 4 -80.2403 5 -79.7036
6 -58.8760 7 -58.8779 8 -58.9862 9 -58.9108 10 -41.0968
11 -41.1419 12 -41.1512 13 -41.1209 14 -41.0914 15 -41.1297
16 -41.3446 17 -41.2308 18 -41.2027 19 -41.1983 20 -41.1027
21 -41.1656 22 -39.1712
E-fermi : -3.0069 XC(G=0): -2.5301 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2123 2.00000
2 -24.4400 2.00000
3 -24.2481 2.00000
4 -24.1893 2.00000
5 -16.6823 2.00000
6 -16.1078 2.00000
7 -16.0009 2.00000
8 -15.8826 2.00000
9 -12.5697 2.00000
10 -11.3888 2.00000
11 -11.2155 2.00000
12 -11.1554 2.00000
13 -10.3654 2.00000
14 -10.2204 2.00000
15 -10.1008 2.00000
16 -10.0592 2.00000
17 -10.0095 2.00000
18 -9.7757 2.00000
19 -9.6780 2.00000
20 -9.5936 2.00000
21 -7.5707 2.00000
22 -7.1404 2.00000
23 -6.8258 2.00000
24 -6.5749 2.00000
25 -6.5134 2.00000
26 -6.2159 2.00000
27 -6.0090 2.00000
28 -5.7369 2.00000
29 -3.0036 0.97176
30 -0.2319 -0.00000
31 0.7072 -0.00000
32 0.8795 -0.00000
33 1.0062 -0.00000
34 1.0619 -0.00000
35 1.2008 -0.00000
36 1.3176 -0.00000
37 1.8372 -0.00000
38 1.9302 -0.00000
39 2.0532 -0.00000
40 2.0999 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2127 2.00000
2 -24.4404 2.00000
3 -24.2485 2.00000
4 -24.1897 2.00000
5 -16.6818 2.00000
6 -16.1077 2.00000
7 -16.0011 2.00000
8 -15.8844 2.00000
9 -12.5691 2.00000
10 -11.3882 2.00000
11 -11.2159 2.00000
12 -11.1546 2.00000
13 -10.3675 2.00000
14 -10.2211 2.00000
15 -10.1021 2.00000
16 -10.0585 2.00000
17 -10.0100 2.00000
18 -9.7760 2.00000
19 -9.6812 2.00000
20 -9.5942 2.00000
21 -7.5743 2.00000
22 -7.1362 2.00000
23 -6.8269 2.00000
24 -6.5755 2.00000
25 -6.5161 2.00000
26 -6.2166 2.00000
27 -6.0087 2.00000
28 -5.7390 2.00000
29 -3.0051 0.98485
30 0.0046 -0.00000
31 0.2410 -0.00000
32 0.8050 -0.00000
33 1.0787 -0.00000
34 1.3389 -0.00000
35 1.3966 -0.00000
36 1.4362 -0.00000
37 1.6008 -0.00000
38 1.6277 -0.00000
39 1.8819 -0.00000
40 2.0578 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2127 2.00000
2 -24.4404 2.00000
3 -24.2485 2.00000
4 -24.1898 2.00000
5 -16.6824 2.00000
6 -16.1082 2.00000
7 -16.0012 2.00000
8 -15.8827 2.00000
9 -12.5701 2.00000
10 -11.3895 2.00000
11 -11.2158 2.00000
12 -11.1557 2.00000
13 -10.3649 2.00000
14 -10.2197 2.00000
15 -10.1039 2.00000
16 -10.0599 2.00000
17 -10.0100 2.00000
18 -9.7770 2.00000
19 -9.6783 2.00000
20 -9.5942 2.00000
21 -7.5727 2.00000
22 -7.1414 2.00000
23 -6.8282 2.00000
24 -6.5753 2.00000
25 -6.5101 2.00000
26 -6.2138 2.00000
27 -6.0099 2.00000
28 -5.7377 2.00000
29 -3.0097 1.02388
30 -0.0848 -0.00000
31 0.3644 -0.00000
32 0.8828 -0.00000
33 0.9472 -0.00000
34 1.1788 -0.00000
35 1.1950 -0.00000
36 1.4653 -0.00000
37 1.5853 -0.00000
38 1.7114 -0.00000
39 2.0130 -0.00000
40 2.2952 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4404 2.00000
3 -24.2485 2.00000
4 -24.1898 2.00000
5 -16.6823 2.00000
6 -16.1077 2.00000
7 -16.0017 2.00000
8 -15.8828 2.00000
9 -12.5695 2.00000
10 -11.3891 2.00000
11 -11.2174 2.00000
12 -11.1557 2.00000
13 -10.3658 2.00000
14 -10.2222 2.00000
15 -10.0988 2.00000
16 -10.0604 2.00000
17 -10.0101 2.00000
18 -9.7766 2.00000
19 -9.6780 2.00000
20 -9.5942 2.00000
21 -7.5715 2.00000
22 -7.1410 2.00000
23 -6.8269 2.00000
24 -6.5754 2.00000
25 -6.5154 2.00000
26 -6.2159 2.00000
27 -6.0103 2.00000
28 -5.7376 2.00000
29 -3.0036 0.97193
30 0.0124 -0.00000
31 0.1142 -0.00000
32 0.8980 -0.00000
33 1.1647 -0.00000
34 1.2360 -0.00000
35 1.3544 -0.00000
36 1.4556 -0.00000
37 1.5153 -0.00000
38 1.7215 -0.00000
39 1.7789 -0.00000
40 2.2257 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4404 2.00000
3 -24.2485 2.00000
4 -24.1897 2.00000
5 -16.6817 2.00000
6 -16.1079 2.00000
7 -16.0011 2.00000
8 -15.8844 2.00000
9 -12.5691 2.00000
10 -11.3885 2.00000
11 -11.2157 2.00000
12 -11.1544 2.00000
13 -10.3665 2.00000
14 -10.2199 2.00000
15 -10.1045 2.00000
16 -10.0584 2.00000
17 -10.0098 2.00000
18 -9.7765 2.00000
19 -9.6811 2.00000
20 -9.5943 2.00000
21 -7.5753 2.00000
22 -7.1366 2.00000
23 -6.8283 2.00000
24 -6.5749 2.00000
25 -6.5121 2.00000
26 -6.2136 2.00000
27 -6.0088 2.00000
28 -5.7386 2.00000
29 -3.0104 1.02958
30 0.1768 -0.00000
31 0.2980 -0.00000
32 0.5948 -0.00000
33 0.7964 -0.00000
34 1.1162 -0.00000
35 1.3345 -0.00000
36 1.4548 -0.00000
37 1.5330 -0.00000
38 1.8263 -0.00000
39 2.0208 -0.00000
40 2.1498 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4404 2.00000
3 -24.2485 2.00000
4 -24.1898 2.00000
5 -16.6822 2.00000
6 -16.1079 2.00000
7 -16.0017 2.00000
8 -15.8827 2.00000
9 -12.5695 2.00000
10 -11.3894 2.00000
11 -11.2171 2.00000
12 -11.1557 2.00000
13 -10.3646 2.00000
14 -10.2209 2.00000
15 -10.1015 2.00000
16 -10.0603 2.00000
17 -10.0100 2.00000
18 -9.7774 2.00000
19 -9.6778 2.00000
20 -9.5941 2.00000
21 -7.5729 2.00000
22 -7.1410 2.00000
23 -6.8284 2.00000
24 -6.5750 2.00000
25 -6.5110 2.00000
26 -6.2126 2.00000
27 -6.0100 2.00000
28 -5.7373 2.00000
29 -3.0090 1.01821
30 0.1425 -0.00000
31 0.2398 -0.00000
32 0.6220 -0.00000
33 0.7256 -0.00000
34 1.0959 -0.00000
35 1.4253 -0.00000
36 1.5169 -0.00000
37 1.7381 -0.00000
38 1.7789 -0.00000
39 1.9517 -0.00000
40 2.1406 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2127 2.00000
2 -24.4404 2.00000
3 -24.2485 2.00000
4 -24.1898 2.00000
5 -16.6816 2.00000
6 -16.1073 2.00000
7 -16.0017 2.00000
8 -15.8844 2.00000
9 -12.5685 2.00000
10 -11.3879 2.00000
11 -11.2173 2.00000
12 -11.1546 2.00000
13 -10.3673 2.00000
14 -10.2223 2.00000
15 -10.0998 2.00000
16 -10.0591 2.00000
17 -10.0098 2.00000
18 -9.7762 2.00000
19 -9.6809 2.00000
20 -9.5943 2.00000
21 -7.5741 2.00000
22 -7.1359 2.00000
23 -6.8270 2.00000
24 -6.5754 2.00000
25 -6.5170 2.00000
26 -6.2158 2.00000
27 -6.0089 2.00000
28 -5.7384 2.00000
29 -3.0044 0.97917
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31 0.3082 -0.00000
32 0.5087 -0.00000
33 0.6704 -0.00000
34 1.0917 -0.00000
35 1.4122 -0.00000
36 1.6753 -0.00000
37 1.7159 -0.00000
38 1.8174 -0.00000
39 1.9951 -0.00000
40 2.1733 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2123 2.00000
2 -24.4401 2.00000
3 -24.2481 2.00000
4 -24.1894 2.00000
5 -16.6813 2.00000
6 -16.1073 2.00000
7 -16.0015 2.00000
8 -15.8842 2.00000
9 -12.5683 2.00000
10 -11.3879 2.00000
11 -11.2168 2.00000
12 -11.1543 2.00000
13 -10.3659 2.00000
14 -10.2208 2.00000
15 -10.1017 2.00000
16 -10.0587 2.00000
17 -10.0094 2.00000
18 -9.7765 2.00000
19 -9.6802 2.00000
20 -9.5940 2.00000
21 -7.5749 2.00000
22 -7.1356 2.00000
23 -6.8279 2.00000
24 -6.5741 2.00000
25 -6.5120 2.00000
26 -6.2119 2.00000
27 -6.0082 2.00000
28 -5.7372 2.00000
29 -3.0093 1.02062
30 0.3932 -0.00000
31 0.4187 -0.00000
32 0.5109 -0.00000
33 0.6968 -0.00000
34 0.9237 -0.00000
35 0.9688 -0.00000
36 1.1930 -0.00000
37 1.3672 -0.00000
38 2.0860 -0.00000
39 2.2242 -0.00000
40 2.3267 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.363 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.866 -6.835 0.013 0.094 -0.075 -0.011 -0.040 0.028
-6.835 3.816 0.031 -0.042 0.043 -0.003 0.020 -0.015
0.013 0.031 5.794 0.053 0.214 -1.900 -0.030 -0.097
0.094 -0.042 0.053 5.896 0.348 -0.030 -1.935 -0.148
-0.075 0.043 0.214 0.348 5.932 -0.097 -0.148 -1.928
-0.011 -0.003 -1.900 -0.030 -0.097 0.647 0.013 0.039
-0.040 0.020 -0.030 -1.935 -0.148 0.013 0.660 0.058
0.028 -0.015 -0.097 -0.148 -1.928 0.039 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.09304 362.67002 614.49383 -182.00878 58.18784 -71.79416
Hartree 1506.49476 1177.10452 1341.92783 -130.74474 31.76501 -63.51908
E(xc) -233.50153 -233.59242 -233.55000 -0.01686 0.10016 0.00015
Local -2944.41024 -2169.51596 -2576.31940 308.01335 -84.66709 136.23888
n-local -115.63553 -119.65885 -117.43910 -1.38922 0.59314 -0.15937
augment 21.77657 22.76100 22.06057 0.37074 -0.36411 -0.02242
Kinetic 929.16434 943.91605 932.82997 5.73955 -5.53084 -0.78456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7710628 -4.0681068 -3.7487667 -0.0359620 0.0841204 -0.0405524
in kB -6.0419113 -6.5178284 -6.0061891 -0.0576175 0.1347758 -0.0649721
external PRESSURE = -6.1886429 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.199E+02 0.386E+01 -.131E+02 -.178E+02 -.274E+01 0.295E+00 -.216E+01 -.110E+01 -.265E-02 0.277E-02 -.706E-03
-.122E+03 -.196E+03 -.475E+02 0.140E+03 0.207E+03 0.736E+02 -.183E+02 -.105E+02 -.262E+02 -.394E-02 -.267E-02 0.295E-02
-.587E+01 0.173E+03 -.186E+03 -.627E-01 -.206E+03 0.193E+03 0.595E+01 0.324E+02 -.643E+01 -.679E-03 0.466E-02 -.345E-02
0.384E+02 0.168E+03 0.183E+03 -.619E+02 -.180E+03 -.205E+03 0.235E+02 0.119E+02 0.215E+02 -.243E-02 0.379E-02 -.862E-02
0.192E+03 0.958E+02 0.139E+03 -.199E+03 -.114E+03 -.168E+03 0.712E+01 0.184E+02 0.296E+02 0.299E-02 -.862E-03 -.390E-02
-.194E+01 -.160E+03 0.156E+03 0.956E+00 0.164E+03 -.162E+03 0.992E+00 -.411E+01 0.557E+01 -.138E-02 0.186E-02 -.785E-03
-.805E+02 -.801E+02 -.188E+03 0.833E+02 0.844E+02 0.193E+03 -.279E+01 -.426E+01 -.486E+01 -.241E-02 0.163E-03 -.153E-02
-.189E+03 0.101E+03 0.532E+02 0.196E+03 -.103E+03 -.532E+02 -.698E+01 0.229E+01 0.130E-01 -.142E-02 0.201E-02 -.404E-02
0.190E+03 -.539E+02 -.846E+02 -.195E+03 0.562E+02 0.886E+02 0.511E+01 -.235E+01 -.401E+01 0.866E-03 0.437E-02 -.100E-02
-.152E+02 -.763E+02 0.514E+01 0.164E+02 0.817E+02 -.401E+01 -.125E+01 -.546E+01 -.113E+01 -.988E-04 0.672E-03 -.347E-03
0.593E+02 -.264E+02 0.444E+02 -.647E+02 0.261E+02 -.461E+02 0.535E+01 0.253E+00 0.171E+01 -.127E-02 0.246E-03 -.249E-03
-.394E+02 -.598E+01 0.677E+02 0.426E+02 0.422E+01 -.718E+02 -.327E+01 0.177E+01 0.417E+01 0.167E-03 0.173E-03 -.645E-03
0.313E+02 -.555E+02 -.462E+02 -.350E+02 0.594E+02 0.476E+02 0.368E+01 -.396E+01 -.146E+01 -.420E-03 0.508E-04 -.175E-03
-.674E+02 -.389E+02 -.123E+02 0.720E+02 0.415E+02 0.104E+02 -.464E+01 -.258E+01 0.187E+01 -.206E-03 0.161E-03 -.185E-03
-.238E+02 0.268E+02 -.691E+02 0.251E+02 -.298E+02 0.737E+02 -.129E+01 0.306E+01 -.461E+01 -.443E-03 0.257E-03 0.179E-03
-.630E+02 -.308E+02 0.311E+02 0.661E+02 0.352E+02 -.327E+02 -.311E+01 -.437E+01 0.166E+01 0.921E-04 0.541E-03 -.555E-03
-.298E+02 0.592E+02 0.485E+02 0.306E+02 -.635E+02 -.522E+02 -.729E+00 0.433E+01 0.369E+01 -.148E-03 -.225E-03 -.813E-03
-.479E+02 0.398E+02 -.472E+02 0.495E+02 -.415E+02 0.524E+02 -.168E+01 0.171E+01 -.514E+01 0.313E-03 0.225E-03 -.223E-03
0.226E+02 -.704E+02 -.256E+02 -.216E+02 0.757E+02 0.268E+02 -.990E+00 -.534E+01 -.123E+01 0.461E-04 0.269E-03 -.118E-03
0.350E+02 0.289E+02 -.649E+02 -.355E+02 -.318E+02 0.697E+02 0.436E+00 0.294E+01 -.477E+01 -.168E-03 0.372E-03 0.187E-03
0.711E+02 -.255E+01 0.223E+02 -.760E+02 0.226E+01 -.251E+02 0.494E+01 0.302E+00 0.276E+01 -.531E-05 0.925E-03 -.585E-03
0.204E+02 0.500E+02 0.588E+01 -.204E+02 -.500E+02 -.592E+01 0.556E-01 0.295E-02 0.366E-01 -.694E-03 -.284E-03 -.143E-02
-----------------------------------------------------------------------------------------------
-.123E+02 -.344E+02 -.117E+02 -.604E-13 -.142E-13 -.249E-13 0.123E+02 0.343E+02 0.117E+02 -.139E-01 0.195E-01 -.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09370 6.39013 4.83122 0.009161 -0.002676 0.024137
5.70289 7.88882 4.53768 0.022070 0.012130 -0.042940
5.50559 6.03458 6.37272 0.017236 0.017200 0.014122
5.72269 5.24973 3.79577 0.027847 -0.003605 0.004008
3.49251 6.28772 4.52789 -0.021608 -0.000664 -0.006627
5.48099 8.65471 3.34771 0.003333 -0.012195 0.020341
6.04647 6.92688 7.35090 -0.001585 0.009405 0.005806
7.12035 4.91037 3.80528 0.007510 -0.006931 -0.021029
2.48579 6.84545 5.37483 0.014381 -0.020130 -0.008407
5.72588 9.70300 3.56951 0.003293 -0.009213 0.000336
4.43046 8.59631 3.02038 -0.004575 -0.006500 -0.000301
6.12831 8.29838 2.52911 -0.007582 0.009266 0.012018
5.31464 7.70182 7.63251 0.011016 -0.015868 -0.000327
6.95726 7.42405 6.98081 -0.023934 -0.006034 -0.004076
6.29625 6.33333 8.24174 -0.014794 -0.013068 -0.010997
7.72171 5.77505 3.48278 -0.014130 0.001485 0.006897
7.25978 4.08448 3.09547 -0.004084 0.009984 0.007963
7.44537 4.58673 4.80636 -0.020831 0.010815 -0.010170
2.69488 7.90239 5.61569 -0.030467 -0.011621 0.002536
2.40381 6.27007 6.31191 0.000438 0.028363 -0.010616
1.52815 6.78812 4.83675 0.024906 0.010303 0.018752
4.82624 3.64554 4.04885 0.002400 -0.000446 -0.001428
-----------------------------------------------------------------------------------
total drift: -0.005490 -0.005480 -0.011208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0840976676 eV
energy without entropy= -116.0277115805 energy(sigma->0) = -116.06530231
d Force = 0.5043513E-03[ 0.191E-03, 0.818E-03] d Energy = 0.5216052E-03-0.173E-04
d Force =-0.9230294E+00[-0.903E+00,-0.943E+00] d Ewald =-0.9230281E+00-0.132E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000522 1 .order -0.000504 -0.000818 -0.000191
(g-gl).g = 0.170E-02 g.g = 0.205E-02 gl.gl = 0.239E-02
g(Force) = 0.205E-02 g(Stress)= 0.000E+00 ortho = 0.216E-04
gamma = 0.71474
trial = 0.39604
opt step = 0.51660 (harmonic = 0.51660) maximal distance =0.01732465
next E = -116.084109 (d E = -0.00053)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1520387E-04 (-0.4191844E-02)
number of electron 57.0000094 magnetization
augmentation part 3.0671626 magnetization
free energy = -0.116084083077E+03 energy without entropy= -0.116027696867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 2) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5038078E-04 (-0.6366676E-04)
number of electron 57.0000094 magnetization
augmentation part 3.0674916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
1.3027
free energy = -0.116084133458E+03 energy without entropy= -0.116027747210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 300( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2195040E-05 (-0.2002849E-05)
number of electron 57.0000094 magnetization
augmentation part 3.0674916 magnetization
free energy = -0.116084131263E+03 energy without entropy= -0.116027744999E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5850 2 -79.7859 3 -79.7504 4 -80.2384 5 -79.7062
6 -58.8765 7 -58.8768 8 -58.9849 9 -58.9123 10 -41.0942
11 -41.1418 12 -41.1506 13 -41.1173 14 -41.0907 15 -41.1275
16 -41.3406 17 -41.2280 18 -41.2009 19 -41.2060 20 -41.1021
21 -41.1651 22 -39.1712
E-fermi : -3.0087 XC(G=0): -2.5305 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2128 2.00000
2 -24.4399 2.00000
3 -24.2489 2.00000
4 -24.1903 2.00000
5 -16.6818 2.00000
6 -16.1070 2.00000
7 -15.9998 2.00000
8 -15.8831 2.00000
9 -12.5696 2.00000
10 -11.3893 2.00000
11 -11.2158 2.00000
12 -11.1550 2.00000
13 -10.3639 2.00000
14 -10.2204 2.00000
15 -10.1004 2.00000
16 -10.0584 2.00000
17 -10.0097 2.00000
18 -9.7758 2.00000
19 -9.6773 2.00000
20 -9.5930 2.00000
21 -7.5675 2.00000
22 -7.1420 2.00000
23 -6.8251 2.00000
24 -6.5740 2.00000
25 -6.5123 2.00000
26 -6.2169 2.00000
27 -6.0102 2.00000
28 -5.7378 2.00000
29 -3.0053 0.97184
30 -0.2321 -0.00000
31 0.7080 -0.00000
32 0.8800 -0.00000
33 1.0056 -0.00000
34 1.0619 -0.00000
35 1.2017 -0.00000
36 1.3176 -0.00000
37 1.8377 -0.00000
38 1.9292 -0.00000
39 2.0541 -0.00000
40 2.0991 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2132 2.00000
2 -24.4403 2.00000
3 -24.2493 2.00000
4 -24.1907 2.00000
5 -16.6813 2.00000
6 -16.1068 2.00000
7 -16.0001 2.00000
8 -15.8849 2.00000
9 -12.5691 2.00000
10 -11.3888 2.00000
11 -11.2163 2.00000
12 -11.1542 2.00000
13 -10.3661 2.00000
14 -10.2211 2.00000
15 -10.1018 2.00000
16 -10.0576 2.00000
17 -10.0102 2.00000
18 -9.7760 2.00000
19 -9.6805 2.00000
20 -9.5936 2.00000
21 -7.5711 2.00000
22 -7.1376 2.00000
23 -6.8263 2.00000
24 -6.5746 2.00000
25 -6.5150 2.00000
26 -6.2177 2.00000
27 -6.0099 2.00000
28 -5.7398 2.00000
29 -3.0069 0.98490
30 0.0051 -0.00000
31 0.2401 -0.00000
32 0.8063 -0.00000
33 1.0782 -0.00000
34 1.3390 -0.00000
35 1.3965 -0.00000
36 1.4363 -0.00000
37 1.6009 -0.00000
38 1.6278 -0.00000
39 1.8808 -0.00000
40 2.0582 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2132 2.00000
2 -24.4403 2.00000
3 -24.2493 2.00000
4 -24.1908 2.00000
5 -16.6820 2.00000
6 -16.1074 2.00000
7 -16.0001 2.00000
8 -15.8833 2.00000
9 -12.5701 2.00000
10 -11.3900 2.00000
11 -11.2161 2.00000
12 -11.1553 2.00000
13 -10.3634 2.00000
14 -10.2196 2.00000
15 -10.1035 2.00000
16 -10.0591 2.00000
17 -10.0102 2.00000
18 -9.7771 2.00000
19 -9.6775 2.00000
20 -9.5936 2.00000
21 -7.5695 2.00000
22 -7.1430 2.00000
23 -6.8275 2.00000
24 -6.5744 2.00000
25 -6.5090 2.00000
26 -6.2149 2.00000
27 -6.0112 2.00000
28 -5.7386 2.00000
29 -3.0115 1.02383
30 -0.0850 -0.00000
31 0.3648 -0.00000
32 0.8836 -0.00000
33 0.9469 -0.00000
34 1.1788 -0.00000
35 1.1947 -0.00000
36 1.4654 -0.00000
37 1.5853 -0.00000
38 1.7118 -0.00000
39 2.0128 -0.00000
40 2.2958 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2132 2.00000
2 -24.4403 2.00000
3 -24.2493 2.00000
4 -24.1908 2.00000
5 -16.6819 2.00000
6 -16.1068 2.00000
7 -16.0007 2.00000
8 -15.8834 2.00000
9 -12.5695 2.00000
10 -11.3896 2.00000
11 -11.2177 2.00000
12 -11.1554 2.00000
13 -10.3643 2.00000
14 -10.2222 2.00000
15 -10.0985 2.00000
16 -10.0595 2.00000
17 -10.0102 2.00000
18 -9.7766 2.00000
19 -9.6773 2.00000
20 -9.5937 2.00000
21 -7.5682 2.00000
22 -7.1426 2.00000
23 -6.8263 2.00000
24 -6.5745 2.00000
25 -6.5143 2.00000
26 -6.2169 2.00000
27 -6.0116 2.00000
28 -5.7385 2.00000
29 -3.0054 0.97200
30 0.0115 -0.00000
31 0.1150 -0.00000
32 0.8991 -0.00000
33 1.1647 -0.00000
34 1.2361 -0.00000
35 1.3551 -0.00000
36 1.4545 -0.00000
37 1.5158 -0.00000
38 1.7217 -0.00000
39 1.7785 -0.00000
40 2.2250 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4403 2.00000
3 -24.2494 2.00000
4 -24.1907 2.00000
5 -16.6812 2.00000
6 -16.1070 2.00000
7 -16.0001 2.00000
8 -15.8850 2.00000
9 -12.5691 2.00000
10 -11.3890 2.00000
11 -11.2161 2.00000
12 -11.1540 2.00000
13 -10.3650 2.00000
14 -10.2199 2.00000
15 -10.1042 2.00000
16 -10.0576 2.00000
17 -10.0101 2.00000
18 -9.7766 2.00000
19 -9.6804 2.00000
20 -9.5937 2.00000
21 -7.5722 2.00000
22 -7.1381 2.00000
23 -6.8276 2.00000
24 -6.5740 2.00000
25 -6.5110 2.00000
26 -6.2146 2.00000
27 -6.0101 2.00000
28 -5.7394 2.00000
29 -3.0122 1.02951
30 0.1772 -0.00000
31 0.2976 -0.00000
32 0.5952 -0.00000
33 0.7965 -0.00000
34 1.1159 -0.00000
35 1.3342 -0.00000
36 1.4546 -0.00000
37 1.5333 -0.00000
38 1.8263 -0.00000
39 2.0185 -0.00000
40 2.1506 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2131 2.00000
2 -24.4402 2.00000
3 -24.2494 2.00000
4 -24.1908 2.00000
5 -16.6817 2.00000
6 -16.1070 2.00000
7 -16.0007 2.00000
8 -15.8833 2.00000
9 -12.5695 2.00000
10 -11.3899 2.00000
11 -11.2175 2.00000
12 -11.1554 2.00000
13 -10.3631 2.00000
14 -10.2209 2.00000
15 -10.1011 2.00000
16 -10.0595 2.00000
17 -10.0102 2.00000
18 -9.7774 2.00000
19 -9.6771 2.00000
20 -9.5936 2.00000
21 -7.5697 2.00000
22 -7.1426 2.00000
23 -6.8277 2.00000
24 -6.5741 2.00000
25 -6.5099 2.00000
26 -6.2136 2.00000
27 -6.0113 2.00000
28 -5.7382 2.00000
29 -3.0108 1.01814
30 0.1420 -0.00000
31 0.2402 -0.00000
32 0.6224 -0.00000
33 0.7256 -0.00000
34 1.0964 -0.00000
35 1.4259 -0.00000
36 1.5161 -0.00000
37 1.7385 -0.00000
38 1.7788 -0.00000
39 1.9514 -0.00000
40 2.1397 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2132 2.00000
2 -24.4402 2.00000
3 -24.2493 2.00000
4 -24.1908 2.00000
5 -16.6811 2.00000
6 -16.1064 2.00000
7 -16.0007 2.00000
8 -15.8850 2.00000
9 -12.5685 2.00000
10 -11.3884 2.00000
11 -11.2177 2.00000
12 -11.1543 2.00000
13 -10.3658 2.00000
14 -10.2222 2.00000
15 -10.0995 2.00000
16 -10.0583 2.00000
17 -10.0100 2.00000
18 -9.7762 2.00000
19 -9.6802 2.00000
20 -9.5937 2.00000
21 -7.5709 2.00000
22 -7.1374 2.00000
23 -6.8264 2.00000
24 -6.5745 2.00000
25 -6.5159 2.00000
26 -6.2169 2.00000
27 -6.0102 2.00000
28 -5.7393 2.00000
29 -3.0062 0.97922
30 0.2195 -0.00000
31 0.3087 -0.00000
32 0.5079 -0.00000
33 0.6699 -0.00000
34 1.0923 -0.00000
35 1.4130 -0.00000
36 1.6755 -0.00000
37 1.7165 -0.00000
38 1.8174 -0.00000
39 1.9950 -0.00000
40 2.1728 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2128 2.00000
2 -24.4399 2.00000
3 -24.2489 2.00000
4 -24.1904 2.00000
5 -16.6808 2.00000
6 -16.1065 2.00000
7 -16.0005 2.00000
8 -15.8848 2.00000
9 -12.5683 2.00000
10 -11.3884 2.00000
11 -11.2171 2.00000
12 -11.1539 2.00000
13 -10.3644 2.00000
14 -10.2208 2.00000
15 -10.1014 2.00000
16 -10.0578 2.00000
17 -10.0096 2.00000
18 -9.7766 2.00000
19 -9.6795 2.00000
20 -9.5934 2.00000
21 -7.5718 2.00000
22 -7.1371 2.00000
23 -6.8273 2.00000
24 -6.5732 2.00000
25 -6.5109 2.00000
26 -6.2130 2.00000
27 -6.0095 2.00000
28 -5.7381 2.00000
29 -3.0111 1.02055
30 0.3934 -0.00000
31 0.4193 -0.00000
32 0.5107 -0.00000
33 0.6962 -0.00000
34 0.9242 -0.00000
35 0.9694 -0.00000
36 1.1927 -0.00000
37 1.3657 -0.00000
38 2.0867 -0.00000
39 2.2239 -0.00000
40 2.3272 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.363 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.875 -6.841 0.016 0.096 -0.080 -0.012 -0.041 0.030
-6.841 3.819 0.030 -0.043 0.046 -0.002 0.020 -0.016
0.016 0.030 5.795 0.051 0.216 -1.900 -0.029 -0.098
0.096 -0.043 0.051 5.896 0.351 -0.029 -1.935 -0.149
-0.080 0.046 0.216 0.351 5.940 -0.098 -0.149 -1.931
-0.012 -0.002 -1.900 -0.029 -0.098 0.647 0.013 0.040
-0.041 0.020 -0.029 -1.935 -0.149 0.013 0.660 0.059
0.030 -0.016 -0.098 -0.149 -1.931 0.040 0.059 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.17514 362.91857 614.43617 -182.08337 58.14261 -71.85814
Hartree 1506.49628 1177.36695 1341.95466 -130.84598 31.74618 -63.66321
E(xc) -233.50226 -233.59225 -233.54977 -0.01757 0.10018 -0.00007
Local -2944.48523 -2170.02104 -2576.29782 308.18924 -84.60325 136.46037
n-local -115.61798 -119.65210 -117.43672 -1.38617 0.58733 -0.15672
augment 21.77731 22.76145 22.06203 0.37143 -0.36357 -0.02274
Kinetic 929.15719 943.90716 932.83717 5.74794 -5.53057 -0.78870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7520128 -4.0637303 -3.7467438 -0.0244771 0.0789090 -0.0292178
in kB -6.0113898 -6.5108166 -6.0029479 -0.0392166 0.1264261 -0.0468121
external PRESSURE = -6.1750515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.128E+02 0.200E+02 0.388E+01 -.131E+02 -.178E+02 -.276E+01 0.315E+00 -.218E+01 -.111E+01 -.266E-02 0.422E-02 -.886E-03
-.122E+03 -.196E+03 -.475E+02 0.140E+03 0.207E+03 0.736E+02 -.183E+02 -.105E+02 -.262E+02 -.975E-04 0.116E-01 -.822E-02
-.597E+01 0.173E+03 -.186E+03 0.743E-01 -.206E+03 0.193E+03 0.592E+01 0.325E+02 -.640E+01 -.759E-02 0.136E-01 0.110E-01
0.384E+02 0.168E+03 0.183E+03 -.619E+02 -.180E+03 -.205E+03 0.235E+02 0.119E+02 0.215E+02 -.605E-02 0.751E-03 0.659E-02
0.192E+03 0.959E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.716E+01 0.185E+02 0.296E+02 -.994E-02 0.168E-01 0.882E-03
-.195E+01 -.160E+03 0.156E+03 0.970E+00 0.164E+03 -.162E+03 0.992E+00 -.411E+01 0.557E+01 -.314E-02 0.124E-03 -.358E-02
-.805E+02 -.801E+02 -.188E+03 0.833E+02 0.844E+02 0.193E+03 -.279E+01 -.426E+01 -.486E+01 0.674E-03 0.500E-02 0.312E-02
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0.190E+03 -.540E+02 -.846E+02 -.195E+03 0.563E+02 0.886E+02 0.511E+01 -.236E+01 -.401E+01 -.301E-02 -.387E-03 0.239E-04
-.151E+02 -.762E+02 0.510E+01 0.164E+02 0.817E+02 -.397E+01 -.125E+01 -.545E+01 -.114E+01 -.363E-03 -.932E-03 -.149E-02
0.593E+02 -.264E+02 0.445E+02 -.646E+02 0.261E+02 -.462E+02 0.535E+01 0.254E+00 0.171E+01 0.104E-03 0.448E-04 -.725E-04
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0.314E+02 -.554E+02 -.462E+02 -.350E+02 0.594E+02 0.477E+02 0.368E+01 -.395E+01 -.146E+01 0.870E-03 0.105E-02 0.120E-03
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0.711E+02 -.237E+01 0.222E+02 -.760E+02 0.206E+01 -.249E+02 0.494E+01 0.319E+00 0.275E+01 0.862E-03 0.160E-02 -.477E-03
0.203E+02 0.500E+02 0.579E+01 -.204E+02 -.500E+02 -.582E+01 0.554E-01 0.311E-02 0.369E-01 -.715E-03 -.456E-03 -.149E-02
-----------------------------------------------------------------------------------------------
-.123E+02 -.344E+02 -.117E+02 0.320E-13 -.213E-13 0.129E-12 0.124E+02 0.344E+02 0.117E+02 -.327E-01 0.518E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09326 6.39002 4.83111 0.026182 -0.013577 0.018454
5.70262 7.88848 4.53800 0.021548 0.018322 -0.044772
5.50592 6.03391 6.37220 0.011547 0.016980 0.011712
5.72281 5.24995 3.79511 0.020234 0.000544 0.010120
3.49258 6.28704 4.52775 -0.041377 0.006274 -0.000341
5.48103 8.65487 3.34823 0.007705 -0.000308 0.023466
6.04613 6.92601 7.35039 -0.007113 0.015205 0.017543
7.12019 4.91070 3.80457 0.019127 -0.001438 -0.036012
2.48598 6.84597 5.37481 0.010951 -0.044001 -0.013745
5.72551 9.70355 3.57071 0.000091 -0.020711 -0.001433
4.43068 8.59631 3.02001 -0.003256 -0.007525 0.000842
6.12926 8.29930 2.53001 -0.007919 0.008150 0.011049
5.31353 7.70029 7.63261 0.014525 -0.019595 -0.001297
6.95609 7.42434 6.98038 -0.018692 -0.004523 -0.005908
6.29671 6.33261 8.24129 -0.015607 -0.012692 -0.015491
7.72191 5.77569 3.48233 -0.020474 -0.005882 0.009539
7.25987 4.08522 3.09403 -0.004707 0.013074 0.012211
7.44567 4.58670 4.80519 -0.020892 0.007955 -0.003941
2.69374 7.90338 5.61230 -0.026069 0.001779 0.004953
2.40624 6.27272 6.31364 0.000960 0.031592 -0.015320
1.52744 6.78543 4.83830 0.030532 0.010656 0.020043
4.82653 3.64516 4.05290 0.002701 -0.000278 -0.001671
-----------------------------------------------------------------------------------
total drift: -0.005711 0.005178 -0.010114
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0841312627 eV
energy without entropy= -116.0277449987 energy(sigma->0) = -116.06533584
d Force = 0.2833094E-04[-0.144E-05, 0.581E-04] d Energy = 0.3359510E-04-0.526E-05
d Force =-0.2729994E+00[-0.271E+00,-0.275E+00] d Ewald =-0.2729994E+00-0.164E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 301( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1807873E-03 (-0.1162020E-01)
number of electron 57.0000092 magnetization
augmentation part 3.0677134 magnetization
free energy = -0.116084314245E+03 energy without entropy= -0.116027928504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 301( 2) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1186120E-03 (-0.1687667E-03)
number of electron 57.0000092 magnetization
augmentation part 3.0681946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
1.3208
free energy = -0.116084432857E+03 energy without entropy= -0.116028047153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 301( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.8091512E-05 (-0.7320901E-05)
number of electron 57.0000092 magnetization
augmentation part 3.0681946 magnetization
free energy = -0.116084424766E+03 energy without entropy= -0.116028039049E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5886 2 -79.7874 3 -79.7554 4 -80.2362 5 -79.7103
6 -58.8751 7 -58.8749 8 -58.9821 9 -58.9096 10 -41.0917
11 -41.1364 12 -41.1476 13 -41.1214 14 -41.0932 15 -41.1271
16 -41.3411 17 -41.2327 18 -41.1971 19 -41.2049 20 -41.1065
21 -41.1677 22 -39.1716
E-fermi : -3.0127 XC(G=0): -2.5297 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4429 2.00000
3 -24.2555 2.00000
4 -24.1988 2.00000
5 -16.6830 2.00000
6 -16.1061 2.00000
7 -16.0001 2.00000
8 -15.8835 2.00000
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10 -11.3923 2.00000
11 -11.2201 2.00000
12 -11.1574 2.00000
13 -10.3650 2.00000
14 -10.2216 2.00000
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23 -6.8226 2.00000
24 -6.5752 2.00000
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33 1.0066 -0.00000
34 1.0629 -0.00000
35 1.2028 -0.00000
36 1.3181 -0.00000
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38 1.9301 -0.00000
39 2.0568 -0.00000
40 2.0996 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4433 2.00000
3 -24.2560 2.00000
4 -24.1993 2.00000
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6 -16.1059 2.00000
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24 -6.5758 2.00000
25 -6.5123 2.00000
26 -6.2148 2.00000
27 -6.0108 2.00000
28 -5.7409 2.00000
29 -3.0109 0.98467
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31 0.2403 -0.00000
32 0.8085 -0.00000
33 1.0796 -0.00000
34 1.3384 -0.00000
35 1.3977 -0.00000
36 1.4382 -0.00000
37 1.6030 -0.00000
38 1.6281 -0.00000
39 1.8810 -0.00000
40 2.0596 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2164 2.00000
2 -24.4432 2.00000
3 -24.2560 2.00000
4 -24.1994 2.00000
5 -16.6832 2.00000
6 -16.1065 2.00000
7 -16.0004 2.00000
8 -15.8837 2.00000
9 -12.5732 2.00000
10 -11.3930 2.00000
11 -11.2204 2.00000
12 -11.1577 2.00000
13 -10.3644 2.00000
14 -10.2208 2.00000
15 -10.1062 2.00000
16 -10.0617 2.00000
17 -10.0137 2.00000
18 -9.7776 2.00000
19 -9.6797 2.00000
20 -9.5970 2.00000
21 -7.5657 2.00000
22 -7.1428 2.00000
23 -6.8250 2.00000
24 -6.5756 2.00000
25 -6.5062 2.00000
26 -6.2120 2.00000
27 -6.0120 2.00000
28 -5.7397 2.00000
29 -3.0155 1.02407
30 -0.0839 -0.00000
31 0.3659 -0.00000
32 0.8854 -0.00000
33 0.9478 -0.00000
34 1.1805 -0.00000
35 1.1954 -0.00000
36 1.4661 -0.00000
37 1.5860 -0.00000
38 1.7129 -0.00000
39 2.0129 -0.00000
40 2.2981 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2163 2.00000
2 -24.4433 2.00000
3 -24.2560 2.00000
4 -24.1994 2.00000
5 -16.6831 2.00000
6 -16.1059 2.00000
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9 -12.5726 2.00000
10 -11.3926 2.00000
11 -11.2220 2.00000
12 -11.1578 2.00000
13 -10.3653 2.00000
14 -10.2234 2.00000
15 -10.1012 2.00000
16 -10.0622 2.00000
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19 -9.6795 2.00000
20 -9.5971 2.00000
21 -7.5645 2.00000
22 -7.1424 2.00000
23 -6.8237 2.00000
24 -6.5757 2.00000
25 -6.5115 2.00000
26 -6.2141 2.00000
27 -6.0124 2.00000
28 -5.7396 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2163 2.00000
2 -24.4432 2.00000
3 -24.2560 2.00000
4 -24.1993 2.00000
5 -16.6825 2.00000
6 -16.1061 2.00000
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25 -6.5083 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2163 2.00000
2 -24.4432 2.00000
3 -24.2560 2.00000
4 -24.1993 2.00000
5 -16.6829 2.00000
6 -16.1061 2.00000
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9 -12.5726 2.00000
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12 -11.1577 2.00000
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14 -10.2221 2.00000
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17 -10.0137 2.00000
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24 -6.5753 2.00000
25 -6.5071 2.00000
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28 -5.7393 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2559 2.00000
4 -24.1993 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2556 2.00000
4 -24.1989 2.00000
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24 -6.5744 2.00000
25 -6.5082 2.00000
26 -6.2101 2.00000
27 -6.0103 2.00000
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35 0.9718 -0.00000
36 1.1932 -0.00000
37 1.3664 -0.00000
38 2.0893 -0.00000
39 2.2242 -0.00000
40 2.3286 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.868 -6.836 0.014 0.104 -0.073 -0.011 -0.044 0.027
-6.836 3.816 0.030 -0.048 0.042 -0.002 0.022 -0.015
0.014 0.030 5.786 0.047 0.216 -1.897 -0.028 -0.098
0.104 -0.048 0.047 5.900 0.353 -0.028 -1.937 -0.150
-0.073 0.042 0.216 0.353 5.935 -0.098 -0.150 -1.929
-0.011 -0.002 -1.897 -0.028 -0.098 0.646 0.012 0.039
-0.044 0.022 -0.028 -1.937 -0.150 0.012 0.661 0.059
0.027 -0.015 -0.098 -0.150 -1.929 0.039 0.059 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.12237 363.21340 614.83950 -182.42263 57.97398 -72.35521
Hartree 1506.61251 1177.71318 1342.02825 -130.99087 31.64946 -64.04206
E(xc) -233.51551 -233.60461 -233.56241 -0.01869 0.09978 -0.00108
Local -2944.56605 -2170.64276 -2576.71857 308.63501 -84.34308 137.31527
n-local -115.67097 -119.70298 -117.46730 -1.39048 0.58164 -0.15455
augment 21.78127 22.76434 22.06316 0.37378 -0.36282 -0.02156
Kinetic 929.25966 943.98672 932.90816 5.78160 -5.52390 -0.76324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7291834 -4.0251958 -3.6616722 -0.0322814 0.0750645 -0.0224247
in kB -5.9748131 -6.4490775 -5.8666481 -0.0517206 0.1202666 -0.0359283
external PRESSURE = -6.0968462 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.130E+02 0.200E+02 0.391E+01 -.133E+02 -.178E+02 -.279E+01 0.288E+00 -.217E+01 -.114E+01 -.673E-03 0.512E-02 0.181E-02
-.122E+03 -.196E+03 -.476E+02 0.140E+03 0.207E+03 0.738E+02 -.184E+02 -.104E+02 -.262E+02 -.220E-02 0.527E-02 0.101E-01
-.614E+01 0.174E+03 -.186E+03 0.305E+00 -.206E+03 0.193E+03 0.585E+01 0.325E+02 -.638E+01 -.114E-01 0.154E-01 0.180E-01
0.386E+02 0.168E+03 0.183E+03 -.621E+02 -.180E+03 -.205E+03 0.235E+02 0.119E+02 0.215E+02 -.101E-01 -.248E-02 0.813E-02
0.192E+03 0.962E+02 0.139E+03 -.199E+03 -.115E+03 -.169E+03 0.716E+01 0.185E+02 0.296E+02 0.828E-02 0.183E-01 0.742E-02
-.184E+01 -.160E+03 0.156E+03 0.851E+00 0.165E+03 -.162E+03 0.987E+00 -.411E+01 0.556E+01 -.345E-02 -.230E-02 -.274E-02
-.805E+02 -.802E+02 -.188E+03 0.832E+02 0.844E+02 0.193E+03 -.279E+01 -.427E+01 -.486E+01 0.291E-02 0.510E-02 0.237E-02
-.189E+03 0.101E+03 0.534E+02 0.196E+03 -.103E+03 -.534E+02 -.697E+01 0.230E+01 0.211E-01 -.110E-02 -.271E-02 0.799E-02
0.190E+03 -.541E+02 -.846E+02 -.195E+03 0.564E+02 0.886E+02 0.510E+01 -.236E+01 -.400E+01 -.230E-02 0.108E-02 0.258E-02
-.151E+02 -.762E+02 0.505E+01 0.163E+02 0.817E+02 -.392E+01 -.124E+01 -.545E+01 -.114E+01 -.254E-04 -.106E-02 -.148E-02
0.592E+02 -.264E+02 0.445E+02 -.646E+02 0.261E+02 -.462E+02 0.534E+01 0.255E+00 0.172E+01 0.882E-03 -.203E-03 0.264E-03
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0.315E+02 -.554E+02 -.463E+02 -.351E+02 0.593E+02 0.477E+02 0.369E+01 -.395E+01 -.147E+01 0.182E-02 0.122E-02 -.355E-03
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-.239E+02 0.268E+02 -.691E+02 0.252E+02 -.299E+02 0.737E+02 -.130E+01 0.305E+01 -.461E+01 -.325E-03 0.220E-02 -.398E-03
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0.228E+02 -.705E+02 -.251E+02 -.218E+02 0.759E+02 0.263E+02 -.969E+00 -.536E+01 -.119E+01 0.830E-03 -.160E-02 0.272E-02
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0.203E+02 0.500E+02 0.563E+01 -.203E+02 -.500E+02 -.567E+01 0.551E-01 0.340E-02 0.373E-01 -.451E-03 -.350E-03 -.168E-02
-----------------------------------------------------------------------------------------------
-.122E+02 -.345E+02 -.118E+02 0.711E-13 -.639E-13 -.155E-12 0.123E+02 0.345E+02 0.117E+02 -.203E-01 0.416E-01 0.570E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09305 6.38955 4.83129 0.025658 -0.018876 -0.009878
5.70261 7.88828 4.53763 0.015299 -0.006280 -0.011286
5.50670 6.03313 6.37158 -0.000823 0.001972 0.002342
5.72342 5.25032 3.79422 -0.005717 0.009001 0.014725
3.49186 6.28605 4.52751 -0.009200 0.006449 -0.001622
5.48125 8.65512 3.34956 -0.004534 0.015997 -0.006598
6.04542 6.92488 7.34991 -0.002203 0.010486 0.028166
7.12031 4.91123 3.80267 0.022636 0.008778 -0.013839
2.48652 6.84596 5.37451 0.003905 -0.027288 -0.007616
5.72491 9.70404 3.57268 -0.003102 -0.024189 -0.001778
4.43100 8.59614 3.01941 0.009626 -0.006186 0.006373
6.13069 8.30099 2.53172 -0.008119 0.008659 0.006208
5.31199 7.69736 7.63274 0.003650 -0.006707 0.004786
6.95377 7.42475 6.97953 -0.003283 0.003756 -0.006684
6.29716 6.33116 8.24024 -0.013025 -0.011371 -0.013672
7.72183 5.77664 3.48178 -0.016351 -0.002325 0.004781
7.25992 4.08673 3.09190 -0.001133 0.000306 0.000308
7.44574 4.58681 4.80316 -0.017233 0.004610 -0.003862
2.69132 7.90506 5.60678 -0.019854 0.005177 0.004386
2.41029 6.27775 6.31619 0.000776 0.020873 -0.005561
1.52687 6.78118 4.84129 0.019747 0.006290 0.012365
4.82707 3.64453 4.05957 0.003279 0.000867 -0.002042
-----------------------------------------------------------------------------------
total drift: -0.007126 0.002748 -0.007572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0844247655 eV
energy without entropy= -116.0280390485 energy(sigma->0) = -116.06562953
d Force = 0.2784184E-03[ 0.171E-03, 0.386E-03] d Energy = 0.2935028E-03-0.151E-04
d Force =-0.6453694E+00[-0.640E+00,-0.650E+00] d Ewald =-0.6453709E+00 0.150E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000294 1 .order -0.000278 -0.000386 -0.000171
(g-gl).g = 0.975E-03 g.g = 0.924E-03 gl.gl = 0.205E-02
g(Force) = 0.924E-03 g(Stress)= 0.000E+00 ortho =-0.119E-04
gamma = 0.47569
trial = 0.42015
opt step = 0.75555 (harmonic = 0.75555) maximal distance =0.01199231
next E = -116.084478 (d E = -0.00035)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 302( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1260681E-04 (-0.7371525E-02)
number of electron 57.0000089 magnetization
augmentation part 3.0683669 magnetization
free energy = -0.116084445464E+03 energy without entropy= -0.116028060144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 302( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7406731E-04 (-0.1044986E-03)
number of electron 57.0000089 magnetization
augmentation part 3.0687294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
1.3891
free energy = -0.116084519531E+03 energy without entropy= -0.116028134243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 302( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4516439E-05 (-0.4405175E-05)
number of electron 57.0000089 magnetization
augmentation part 3.0687294 magnetization
free energy = -0.116084515015E+03 energy without entropy= -0.116028129724E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5921 2 -79.7889 3 -79.7594 4 -80.2338 5 -79.7121
6 -58.8746 7 -58.8747 8 -58.9801 9 -58.9085 10 -41.0885
11 -41.1319 12 -41.1450 13 -41.1255 14 -41.0968 15 -41.1275
16 -41.3403 17 -41.2356 18 -41.1955 19 -41.2033 20 -41.1091
21 -41.1692 22 -39.1723
E-fermi : -3.0161 XC(G=0): -2.5280 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.4451 2.00000
3 -24.2607 2.00000
4 -24.2060 2.00000
5 -16.6842 2.00000
6 -16.1058 2.00000
7 -16.0008 2.00000
8 -15.8837 2.00000
9 -12.5754 2.00000
10 -11.3949 2.00000
11 -11.2240 2.00000
12 -11.1592 2.00000
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14 -10.2226 2.00000
15 -10.1056 2.00000
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20 -9.5995 2.00000
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29 -3.0127 0.97157
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34 1.0640 -0.00000
35 1.2037 -0.00000
36 1.3188 -0.00000
37 1.8407 -0.00000
38 1.9315 -0.00000
39 2.0596 -0.00000
40 2.1002 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4455 2.00000
3 -24.2612 2.00000
4 -24.2065 2.00000
5 -16.6837 2.00000
6 -16.1056 2.00000
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11 -11.2244 2.00000
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14 -10.2233 2.00000
15 -10.1069 2.00000
16 -10.0624 2.00000
17 -10.0168 2.00000
18 -9.7770 2.00000
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20 -9.6002 2.00000
21 -7.5643 2.00000
22 -7.1372 2.00000
23 -6.8217 2.00000
24 -6.5772 2.00000
25 -6.5102 2.00000
26 -6.2126 2.00000
27 -6.0115 2.00000
28 -5.7418 2.00000
29 -3.0142 0.98449
30 0.0080 -0.00000
31 0.2411 -0.00000
32 0.8101 -0.00000
33 1.0811 -0.00000
34 1.3377 -0.00000
35 1.3987 -0.00000
36 1.4402 -0.00000
37 1.6061 -0.00000
38 1.6293 -0.00000
39 1.8821 -0.00000
40 2.0609 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4455 2.00000
3 -24.2611 2.00000
4 -24.2066 2.00000
5 -16.6844 2.00000
6 -16.1062 2.00000
7 -16.0010 2.00000
8 -15.8839 2.00000
9 -12.5758 2.00000
10 -11.3957 2.00000
11 -11.2243 2.00000
12 -11.1595 2.00000
13 -10.3653 2.00000
14 -10.2218 2.00000
15 -10.1087 2.00000
16 -10.0639 2.00000
17 -10.0168 2.00000
18 -9.7781 2.00000
19 -9.6815 2.00000
20 -9.6001 2.00000
21 -7.5626 2.00000
22 -7.1426 2.00000
23 -6.8229 2.00000
24 -6.5770 2.00000
25 -6.5042 2.00000
26 -6.2097 2.00000
27 -6.0127 2.00000
28 -5.7405 2.00000
29 -3.0189 1.02425
30 -0.0825 -0.00000
31 0.3671 -0.00000
32 0.8867 -0.00000
33 0.9488 -0.00000
34 1.1822 -0.00000
35 1.1965 -0.00000
36 1.4670 -0.00000
37 1.5870 -0.00000
38 1.7144 -0.00000
39 2.0135 -0.00000
40 2.3000 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4455 2.00000
3 -24.2611 2.00000
4 -24.2066 2.00000
5 -16.6843 2.00000
6 -16.1056 2.00000
7 -16.0016 2.00000
8 -15.8840 2.00000
9 -12.5752 2.00000
10 -11.3953 2.00000
11 -11.2259 2.00000
12 -11.1596 2.00000
13 -10.3662 2.00000
14 -10.2244 2.00000
15 -10.1037 2.00000
16 -10.0644 2.00000
17 -10.0168 2.00000
18 -9.7776 2.00000
19 -9.6812 2.00000
20 -9.6002 2.00000
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22 -7.1422 2.00000
23 -6.8217 2.00000
24 -6.5771 2.00000
25 -6.5095 2.00000
26 -6.2118 2.00000
27 -6.0131 2.00000
28 -5.7405 2.00000
29 -3.0127 0.97166
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31 0.1191 -0.00000
32 0.9022 -0.00000
33 1.1659 -0.00000
34 1.2393 -0.00000
35 1.3585 -0.00000
36 1.4538 -0.00000
37 1.5183 -0.00000
38 1.7224 -0.00000
39 1.7815 -0.00000
40 2.2276 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4455 2.00000
3 -24.2612 2.00000
4 -24.2065 2.00000
5 -16.6836 2.00000
6 -16.1058 2.00000
7 -16.0010 2.00000
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11 -11.2242 2.00000
12 -11.1582 2.00000
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16 -10.0624 2.00000
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23 -6.8230 2.00000
24 -6.5767 2.00000
25 -6.5062 2.00000
26 -6.2095 2.00000
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28 -5.7413 2.00000
29 -3.0196 1.02986
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31 0.2990 -0.00000
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33 0.7995 -0.00000
34 1.1168 -0.00000
35 1.3368 -0.00000
36 1.4583 -0.00000
37 1.5345 -0.00000
38 1.8286 -0.00000
39 2.0208 -0.00000
40 2.1512 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2189 2.00000
2 -24.4454 2.00000
3 -24.2612 2.00000
4 -24.2065 2.00000
5 -16.6841 2.00000
6 -16.1058 2.00000
7 -16.0016 2.00000
8 -15.8839 2.00000
9 -12.5752 2.00000
10 -11.3956 2.00000
11 -11.2256 2.00000
12 -11.1596 2.00000
13 -10.3650 2.00000
14 -10.2231 2.00000
15 -10.1063 2.00000
16 -10.0643 2.00000
17 -10.0168 2.00000
18 -9.7784 2.00000
19 -9.6810 2.00000
20 -9.6001 2.00000
21 -7.5628 2.00000
22 -7.1423 2.00000
23 -6.8232 2.00000
24 -6.5767 2.00000
25 -6.5051 2.00000
26 -6.2084 2.00000
27 -6.0129 2.00000
28 -5.7401 2.00000
29 -3.0182 1.01849
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31 0.2448 -0.00000
32 0.6252 -0.00000
33 0.7249 -0.00000
34 1.0996 -0.00000
35 1.4289 -0.00000
36 1.5174 -0.00000
37 1.7422 -0.00000
38 1.7814 -0.00000
39 1.9544 -0.00000
40 2.1410 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4455 2.00000
3 -24.2611 2.00000
4 -24.2065 2.00000
5 -16.6835 2.00000
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14 -10.2244 2.00000
15 -10.1047 2.00000
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18 -9.7772 2.00000
19 -9.6840 2.00000
20 -9.6002 2.00000
21 -7.5641 2.00000
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23 -6.8218 2.00000
24 -6.5771 2.00000
25 -6.5111 2.00000
26 -6.2119 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2186 2.00000
2 -24.4451 2.00000
3 -24.2608 2.00000
4 -24.2062 2.00000
5 -16.6832 2.00000
6 -16.1052 2.00000
7 -16.0014 2.00000
8 -15.8854 2.00000
9 -12.5740 2.00000
10 -11.3941 2.00000
11 -11.2253 2.00000
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14 -10.2230 2.00000
15 -10.1066 2.00000
16 -10.0626 2.00000
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19 -9.6834 2.00000
20 -9.5999 2.00000
21 -7.5650 2.00000
22 -7.1366 2.00000
23 -6.8227 2.00000
24 -6.5759 2.00000
25 -6.5061 2.00000
26 -6.2078 2.00000
27 -6.0110 2.00000
28 -5.7400 2.00000
29 -3.0185 1.02087
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31 0.4228 -0.00000
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36 1.1939 -0.00000
37 1.3692 -0.00000
38 2.0916 -0.00000
39 2.2244 -0.00000
40 2.3298 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.856 -6.829 0.013 0.110 -0.067 -0.011 -0.046 0.025
-6.829 3.812 0.031 -0.052 0.038 -0.003 0.024 -0.013
0.013 0.031 5.778 0.044 0.215 -1.894 -0.026 -0.098
0.110 -0.052 0.044 5.901 0.355 -0.027 -1.937 -0.151
-0.067 0.038 0.215 0.355 5.928 -0.098 -0.150 -1.926
-0.011 -0.003 -1.894 -0.027 -0.098 0.645 0.012 0.039
-0.046 0.024 -0.026 -1.937 -0.150 0.012 0.661 0.059
0.025 -0.013 -0.098 -0.151 -1.926 0.039 0.059 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 820.07552 363.44641 615.16129 -182.69342 57.84016 -72.75022
Hartree 1506.69918 1177.98903 1342.08773 -131.10404 31.57171 -64.33923
E(xc) -233.52664 -233.61495 -233.57290 -0.01953 0.09938 -0.00183
Local -2944.62247 -2171.13898 -2577.05422 308.98733 -84.13551 137.98990
n-local -115.70933 -119.74185 -117.48934 -1.39330 0.57765 -0.15282
augment 21.78336 22.76559 22.06327 0.37555 -0.36219 -0.02060
Kinetic 929.33816 944.04858 932.96318 5.80696 -5.51836 -0.74442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7146717 -3.9986302 -3.5934586 -0.0404574 0.0728431 -0.0192142
in kB -5.9515628 -6.4065147 -5.7573579 -0.0648199 0.1167076 -0.0307845
external PRESSURE = -6.0384785 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.200E+02 0.393E+01 -.135E+02 -.178E+02 -.281E+01 0.268E+00 -.217E+01 -.116E+01 0.141E-03 0.369E-02 0.181E-02
-.122E+03 -.196E+03 -.477E+02 0.140E+03 0.206E+03 0.739E+02 -.184E+02 -.104E+02 -.262E+02 -.471E-03 0.426E-02 0.767E-02
-.628E+01 0.174E+03 -.186E+03 0.489E+00 -.206E+03 0.192E+03 0.579E+01 0.325E+02 -.635E+01 -.764E-02 0.118E-01 0.145E-01
0.387E+02 0.168E+03 0.183E+03 -.622E+02 -.180E+03 -.205E+03 0.235E+02 0.119E+02 0.215E+02 -.727E-02 -.180E-02 0.573E-02
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-----------------------------------------------------------------------------------------------
-.122E+02 -.346E+02 -.118E+02 0.107E-12 -.107E-12 -.102E-12 0.122E+02 0.346E+02 0.117E+02 -.139E-01 0.299E-01 0.456E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09289 6.38918 4.83144 0.024839 -0.019114 -0.034009
5.70260 7.88812 4.53733 0.010383 -0.027010 0.015127
5.50732 6.03252 6.37108 -0.009591 -0.010965 -0.004677
5.72390 5.25062 3.79351 -0.023921 0.016196 0.018539
3.49129 6.28525 4.52732 0.014375 0.005387 -0.002989
5.48142 8.65531 3.35063 -0.013690 0.028811 -0.030427
6.04485 6.92398 7.34952 0.001804 0.006673 0.036885
7.12041 4.91165 3.80116 0.024753 0.016805 0.004262
2.48695 6.84595 5.37426 -0.002283 -0.013411 -0.002682
5.72443 9.70443 3.57426 -0.005599 -0.026626 -0.001741
4.43125 8.59600 3.01893 0.020214 -0.005228 0.011179
6.13184 8.30233 2.53308 -0.008251 0.009072 0.002687
5.31076 7.69502 7.63285 -0.005232 0.003415 0.009801
6.95192 7.42507 6.97885 0.008541 0.010104 -0.007166
6.29752 6.33000 8.23939 -0.011115 -0.010344 -0.012526
7.72176 5.77739 3.48135 -0.012872 0.000825 0.000875
7.25996 4.08793 3.09020 0.001814 -0.010317 -0.009549
7.44580 4.58689 4.80154 -0.014416 0.001969 -0.003991
2.68939 7.90640 5.60237 -0.015442 0.006604 0.003607
2.41353 6.28176 6.31822 0.000679 0.012757 0.001975
1.52642 6.77779 4.84367 0.011300 0.002634 0.006886
4.82750 3.64403 4.06489 0.003710 0.001760 -0.002065
-----------------------------------------------------------------------------------
total drift: -0.006626 0.002500 -0.008759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0845150147 eV
energy without entropy= -116.0281297243 energy(sigma->0) = -116.06571992
d Force = 0.7397779E-04[ 0.113E-04, 0.137E-03] d Energy = 0.9024920E-04-0.163E-04
d Force =-0.5079545E+00[-0.505E+00,-0.511E+00] d Ewald =-0.5079551E+00 0.646E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 303( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1121811E-03 (-0.6042459E-02)
number of electron 57.0000087 magnetization
augmentation part 3.0687934 magnetization
free energy = -0.116084631712E+03 energy without entropy= -0.116028246063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 303( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.7448796E-04 (-0.9525029E-04)
number of electron 57.0000087 magnetization
augmentation part 3.0687523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
1.3791
free energy = -0.116084706200E+03 energy without entropy= -0.116028320629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 303( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6380383E-05 (-0.3861001E-05)
number of electron 57.0000087 magnetization
augmentation part 3.0687523 magnetization
free energy = -0.116084699820E+03 energy without entropy= -0.116028314282E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5883 2 -79.7866 3 -79.7559 4 -80.2335 5 -79.7089
6 -58.8731 7 -58.8740 8 -58.9823 9 -58.9055 10 -41.0981
11 -41.1394 12 -41.1482 13 -41.1308 14 -41.0955 15 -41.1365
16 -41.3503 17 -41.2355 18 -41.2000 19 -41.1957 20 -41.1121
21 -41.1732 22 -39.1756
E-fermi : -3.0208 XC(G=0): -2.5296 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2167 2.00000
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3 -24.2576 2.00000
4 -24.1998 2.00000
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20 -9.6026 2.00000
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24 -6.5775 2.00000
25 -6.5062 2.00000
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28 -5.7389 2.00000
29 -3.0237 1.02420
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.1999 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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band No. band energies occupation
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40 2.3307 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.193 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.863 -6.833 0.006 0.101 -0.055 -0.008 -0.043 0.020
-6.833 3.814 0.035 -0.046 0.031 -0.004 0.021 -0.011
0.006 0.035 5.786 0.051 0.211 -1.897 -0.029 -0.096
0.101 -0.046 0.051 5.906 0.349 -0.029 -1.939 -0.149
-0.055 0.031 0.211 0.349 5.925 -0.096 -0.148 -1.925
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-0.043 0.021 -0.029 -1.939 -0.148 0.013 0.661 0.059
0.020 -0.011 -0.096 -0.149 -1.925 0.039 0.059 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.94637 363.76423 615.28230 -183.00726 57.91468 -73.43963
Hartree 1506.83622 1178.11487 1342.25471 -131.22515 31.50640 -64.64942
E(xc) -233.53647 -233.62508 -233.58297 -0.01991 0.09834 -0.00258
Local -2944.64422 -2171.54093 -2577.33908 309.39533 -84.14382 138.94390
n-local -115.73727 -119.74369 -117.49904 -1.40705 0.59312 -0.16856
augment 21.78470 22.76402 22.06282 0.37773 -0.36293 -0.01775
Kinetic 929.41943 944.10044 933.03283 5.84382 -5.52025 -0.69038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6837184 -3.9186099 -3.5409087 -0.0425042 0.0855637 -0.0244203
in kB -5.9019701 -6.2783080 -5.6731637 -0.0680993 0.1370881 -0.0391257
external PRESSURE = -5.9511472 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.134E+02 0.199E+02 0.386E+01 -.136E+02 -.178E+02 -.274E+01 0.211E+00 -.214E+01 -.112E+01 0.151E-02 0.113E-03 -.410E-02
-.122E+03 -.196E+03 -.476E+02 0.140E+03 0.206E+03 0.738E+02 -.184E+02 -.104E+02 -.262E+02 -.981E-03 0.165E-01 -.999E-02
-.643E+01 0.174E+03 -.186E+03 0.664E+00 -.206E+03 0.192E+03 0.576E+01 0.325E+02 -.634E+01 0.229E-03 0.129E-01 0.113E-01
0.385E+02 0.168E+03 0.184E+03 -.620E+02 -.180E+03 -.205E+03 0.235E+02 0.119E+02 0.215E+02 0.919E-02 -.139E-01 -.104E-01
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-.169E+01 -.161E+03 0.156E+03 0.696E+00 0.165E+03 -.161E+03 0.995E+00 -.414E+01 0.556E+01 0.255E-04 -.938E-03 -.545E-02
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0.190E+03 -.542E+02 -.846E+02 -.195E+03 0.565E+02 0.886E+02 0.509E+01 -.234E+01 -.400E+01 -.300E-02 0.123E-02 0.747E-03
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0.592E+02 -.263E+02 0.446E+02 -.646E+02 0.260E+02 -.463E+02 0.534E+01 0.263E+00 0.173E+01 0.302E-03 0.309E-03 -.977E-03
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0.316E+02 -.553E+02 -.463E+02 -.353E+02 0.592E+02 0.478E+02 0.371E+01 -.395E+01 -.147E+01 0.143E-02 0.155E-02 0.677E-03
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0.713E+02 -.177E+01 0.218E+02 -.763E+02 0.140E+01 -.245E+02 0.497E+01 0.369E+00 0.272E+01 -.445E-03 0.149E-02 -.104E-02
0.202E+02 0.500E+02 0.542E+01 -.202E+02 -.500E+02 -.545E+01 0.546E-01 0.367E-02 0.376E-01 0.284E-03 -.406E-03 -.188E-02
-----------------------------------------------------------------------------------------------
-.120E+02 -.347E+02 -.118E+02 0.959E-13 -.995E-13 0.117E-12 0.120E+02 0.347E+02 0.118E+02 0.117E-01 0.268E-01 -.126E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09334 6.38841 4.83077 -0.000903 0.000966 -0.009151
5.70284 7.88735 4.53743 0.006536 -0.005296 0.000369
5.50763 6.03173 6.37055 -0.008008 -0.007632 0.002841
5.72376 5.25126 3.79334 0.006815 -0.012533 -0.007468
3.49113 6.28470 4.52708 0.022809 0.003640 -0.001652
5.48125 8.65616 3.35083 0.001777 -0.012462 -0.007653
6.04441 6.92337 7.35006 0.003352 0.003548 -0.008760
7.12108 4.91240 3.79996 -0.012039 -0.003964 0.003842
2.48726 6.84562 5.37399 0.012030 0.018897 0.002790
5.72388 9.70414 3.57556 -0.002396 0.000069 0.004434
4.43194 8.59577 3.01878 0.003069 -0.004239 0.006864
6.13262 8.30370 2.53431 -0.004240 0.008218 -0.007927
5.30958 7.69310 7.63318 -0.013633 0.012661 0.016334
6.95053 7.42558 6.97811 0.005997 0.008641 0.001819
6.29757 6.32877 8.23838 -0.003698 -0.019049 0.007646
7.72140 5.77805 3.48099 0.001044 0.019432 -0.007082
7.26004 4.08872 3.08852 0.001847 -0.003758 -0.006210
7.44551 4.58702 4.80006 -0.007108 -0.000780 0.003734
2.68737 7.90771 5.59868 -0.012412 -0.003968 0.000071
2.41632 6.28551 6.32001 0.001172 0.000115 0.012018
1.52630 6.77495 4.84587 -0.005790 -0.004442 -0.004707
4.82796 3.64365 4.06940 0.003779 0.001934 -0.002152
-----------------------------------------------------------------------------------
total drift: -0.005036 0.001270 -0.009446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0846998199 eV
energy without entropy= -116.0283142817 energy(sigma->0) = -116.06590464
d Force = 0.1717034E-03[ 0.331E-04, 0.310E-03] d Energy = 0.1848051E-03-0.131E-04
d Force =-0.3096875E+00[-0.307E+00,-0.312E+00] d Ewald =-0.3096877E+00 0.265E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000185 1 .order -0.000172 -0.000310 -0.000033
(g-gl).g = 0.545E-03 g.g = 0.617E-03 gl.gl = 0.924E-03
g(Force) = 0.617E-03 g(Stress)= 0.000E+00 ortho = 0.337E-04
gamma = 0.59010
trial = 0.48723
opt step = 0.54534 (harmonic = 0.54534) maximal distance =0.00505343
next E = -116.084689 (d E = -0.00017)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 304( 1) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3471464E-05 (-0.8074976E-04)
number of electron 57.0000087 magnetization
augmentation part 3.0687670 magnetization
free energy = -0.116084702729E+03 energy without entropy= -0.116028317162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 304( 2) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1175468E-05 (-0.1100448E-05)
number of electron 57.0000087 magnetization
augmentation part 3.0687670 magnetization
free energy = -0.116084703904E+03 energy without entropy= -0.116028318350E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5868 2 -79.7849 3 -79.7530 4 -80.2351 5 -79.7067
6 -58.8737 7 -58.8741 8 -58.9823 9 -58.9055 10 -41.0989
11 -41.1406 12 -41.1493 13 -41.1313 14 -41.0960 15 -41.1371
16 -41.3509 17 -41.2357 18 -41.2017 19 -41.1940 20 -41.1118
21 -41.1731 22 -39.1755
E-fermi : -3.0214 XC(G=0): -2.5310 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2155 2.00000
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3 -24.2555 2.00000
4 -24.1974 2.00000
5 -16.6863 2.00000
6 -16.1098 2.00000
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8 -15.8857 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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25 -6.5120 2.00000
26 -6.2109 2.00000
27 -6.0086 2.00000
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29 -3.0196 0.98453
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35 1.3972 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4418 2.00000
3 -24.2559 2.00000
4 -24.1979 2.00000
5 -16.6865 2.00000
6 -16.1102 2.00000
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12 -11.1582 2.00000
13 -10.3675 2.00000
14 -10.2202 2.00000
15 -10.1090 2.00000
16 -10.0645 2.00000
17 -10.0157 2.00000
18 -9.7770 2.00000
19 -9.6809 2.00000
20 -9.6025 2.00000
21 -7.5663 2.00000
22 -7.1419 2.00000
23 -6.8259 2.00000
24 -6.5764 2.00000
25 -6.5061 2.00000
26 -6.2080 2.00000
27 -6.0099 2.00000
28 -5.7377 2.00000
29 -3.0243 1.02420
30 -0.0827 -0.00000
31 0.3628 -0.00000
32 0.8864 -0.00000
33 0.9481 -0.00000
34 1.1813 -0.00000
35 1.1968 -0.00000
36 1.4657 -0.00000
37 1.5860 -0.00000
38 1.7137 -0.00000
39 2.0102 -0.00000
40 2.2985 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4418 2.00000
3 -24.2559 2.00000
4 -24.1979 2.00000
5 -16.6864 2.00000
6 -16.1097 2.00000
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9 -12.5731 2.00000
10 -11.3936 2.00000
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12 -11.1583 2.00000
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14 -10.2229 2.00000
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16 -10.0650 2.00000
17 -10.0158 2.00000
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19 -9.6807 2.00000
20 -9.6026 2.00000
21 -7.5650 2.00000
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24 -6.5766 2.00000
25 -6.5113 2.00000
26 -6.2102 2.00000
27 -6.0103 2.00000
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40 2.2281 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4418 2.00000
3 -24.2560 2.00000
4 -24.1978 2.00000
5 -16.6858 2.00000
6 -16.1098 2.00000
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11 -11.2201 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4417 2.00000
3 -24.2560 2.00000
4 -24.1979 2.00000
5 -16.6862 2.00000
6 -16.1099 2.00000
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10 -11.3940 2.00000
11 -11.2215 2.00000
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23 -6.8262 2.00000
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25 -6.5070 2.00000
26 -6.2067 2.00000
27 -6.0100 2.00000
28 -5.7374 2.00000
29 -3.0236 1.01841
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2159 2.00000
2 -24.4418 2.00000
3 -24.2559 2.00000
4 -24.1979 2.00000
5 -16.6856 2.00000
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24 -6.5766 2.00000
25 -6.5130 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2156 2.00000
2 -24.4415 2.00000
3 -24.2556 2.00000
4 -24.1975 2.00000
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6 -16.1093 2.00000
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19 -9.6828 2.00000
20 -9.6023 2.00000
21 -7.5686 2.00000
22 -7.1360 2.00000
23 -6.8258 2.00000
24 -6.5752 2.00000
25 -6.5080 2.00000
26 -6.2061 2.00000
27 -6.0081 2.00000
28 -5.7372 2.00000
29 -3.0238 1.02076
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36 1.1927 -0.00000
37 1.3643 -0.00000
38 2.0912 -0.00000
39 2.2222 -0.00000
40 2.3307 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.000 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.000 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.865 -6.834 0.005 0.097 -0.051 -0.008 -0.042 0.018
-6.834 3.815 0.036 -0.044 0.028 -0.004 0.021 -0.010
0.005 0.036 5.789 0.052 0.211 -1.898 -0.030 -0.096
0.097 -0.044 0.052 5.907 0.348 -0.030 -1.939 -0.148
-0.051 0.028 0.211 0.348 5.924 -0.096 -0.148 -1.925
-0.008 -0.004 -1.898 -0.030 -0.096 0.646 0.013 0.039
-0.042 0.021 -0.030 -1.939 -0.148 0.013 0.662 0.058
0.018 -0.010 -0.096 -0.148 -1.925 0.039 0.058 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.93084 363.80195 615.29675 -183.04465 57.92372 -73.52171
Hartree 1506.84224 1178.11743 1342.26445 -131.24250 31.50013 -64.68598
E(xc) -233.53846 -233.62704 -233.58492 -0.01992 0.09819 -0.00265
Local -2944.64087 -2171.58101 -2577.36523 309.44720 -84.14656 139.05732
n-local -115.74000 -119.74376 -117.49987 -1.40876 0.59518 -0.17022
augment 21.78407 22.76328 22.06215 0.37804 -0.36298 -0.01743
Kinetic 929.42121 944.10379 933.03530 5.84983 -5.52004 -0.68428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6934367 -3.9178283 -3.5438432 -0.0407597 0.0876419 -0.0249494
in kB -5.9175405 -6.2770556 -5.6778652 -0.0653043 0.1404178 -0.0399733
external PRESSURE = -5.9574871 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.134E+02 0.199E+02 0.385E+01 -.136E+02 -.178E+02 -.273E+01 0.206E+00 -.213E+01 -.112E+01 0.235E-03 0.293E-03 -.100E-02
-.122E+03 -.196E+03 -.476E+02 0.140E+03 0.206E+03 0.737E+02 -.184E+02 -.104E+02 -.262E+02 0.779E-03 0.366E-02 -.332E-02
-.645E+01 0.174E+03 -.186E+03 0.684E+00 -.206E+03 0.192E+03 0.575E+01 0.325E+02 -.634E+01 0.606E-03 0.210E-02 0.231E-02
0.385E+02 0.168E+03 0.184E+03 -.620E+02 -.180E+03 -.205E+03 0.235E+02 0.119E+02 0.215E+02 0.107E-02 -.284E-02 -.395E-02
0.192E+03 0.965E+02 0.139E+03 -.199E+03 -.115E+03 -.169E+03 0.712E+01 0.186E+02 0.297E+02 0.116E-02 0.690E-03 -.251E-02
-.168E+01 -.161E+03 0.156E+03 0.688E+00 0.165E+03 -.161E+03 0.996E+00 -.414E+01 0.555E+01 0.289E-03 0.511E-03 -.216E-02
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-.189E+03 0.101E+03 0.538E+02 0.196E+03 -.103E+03 -.538E+02 -.699E+01 0.229E+01 0.425E-01 0.126E-02 -.166E-02 -.107E-02
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-----------------------------------------------------------------------------------------------
-.120E+02 -.347E+02 -.118E+02 0.711E-14 0.121E-12 -.231E-13 0.120E+02 0.347E+02 0.118E+02 0.728E-02 0.290E-02 -.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09339 6.38832 4.83069 -0.004056 0.003455 -0.005728
5.70287 7.88725 4.53744 0.006567 -0.003968 -0.002461
5.50767 6.03164 6.37048 -0.006803 -0.009395 0.004391
5.72374 5.25134 3.79332 0.010406 -0.014215 -0.009851
3.49111 6.28464 4.52705 0.023008 0.002817 -0.003005
5.48123 8.65626 3.35086 0.003859 -0.017041 -0.005113
6.04435 6.92329 7.35012 0.003905 0.003509 -0.014846
7.12116 4.91249 3.79982 -0.016961 -0.006464 0.004752
2.48730 6.84558 5.37395 0.013519 0.022825 0.003428
5.72381 9.70410 3.57572 -0.001880 0.003764 0.005253
4.43202 8.59574 3.01877 0.000934 -0.004086 0.006222
6.13271 8.30386 2.53446 -0.003735 0.008273 -0.009215
5.30944 7.69287 7.63322 -0.014452 0.013890 0.017199
6.95037 7.42564 6.97802 0.005218 0.008330 0.003181
6.29757 6.32862 8.23825 -0.002629 -0.020093 0.010331
7.72136 5.77813 3.48095 0.002833 0.021918 -0.008031
7.26005 4.08882 3.08832 0.001694 -0.002488 -0.005378
7.44548 4.58703 4.79988 -0.006466 -0.000903 0.004380
2.68713 7.90786 5.59824 -0.012147 -0.005525 -0.000415
2.41665 6.28595 6.32023 0.001209 -0.001313 0.013084
1.52628 6.77461 4.84614 -0.007797 -0.005114 -0.006094
4.82802 3.64360 4.06994 0.003774 0.001824 -0.002083
-----------------------------------------------------------------------------------
total drift: -0.006209 0.000943 -0.009392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0847039043 eV
energy without entropy= -116.0283183502 energy(sigma->0) = -116.06590872
d Force = 0.2084531E-05[ 0.225E-06, 0.394E-05] d Energy = 0.4084387E-05-0.200E-05
d Force =-0.3663211E-01[-0.366E-01,-0.367E-01] d Ewald =-0.3663210E-01-0.929E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 305( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7761177E-04 (-0.1995868E-02)
number of electron 57.0000086 magnetization
augmentation part 3.0685689 magnetization
free energy = -0.116084780341E+03 energy without entropy= -0.116028394689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 305( 2) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2705635E-04 (-0.3416323E-04)
number of electron 57.0000086 magnetization
augmentation part 3.0687042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792
free energy = -0.116084807397E+03 energy without entropy= -0.116028421753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 305( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.2600982E-05 (-0.1124831E-05)
number of electron 57.0000086 magnetization
augmentation part 3.0687042 magnetization
free energy = -0.116084804796E+03 energy without entropy= -0.116028419175E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5849 2 -79.7842 3 -79.7505 4 -80.2342 5 -79.7078
6 -58.8729 7 -58.8739 8 -58.9830 9 -58.9052 10 -41.0991
11 -41.1447 12 -41.1536 13 -41.1272 14 -41.0955 15 -41.1335
16 -41.3479 17 -41.2340 18 -41.2026 19 -41.1986 20 -41.1087
21 -41.1695 22 -39.1766
E-fermi : -3.0229 XC(G=0): -2.5316 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2539 2.00000
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24 -6.5750 2.00000
25 -6.5058 2.00000
26 -6.2089 2.00000
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29 -3.0257 1.02419
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.1947 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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26 -6.2071 2.00000
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39 2.2215 -0.00000
40 2.3314 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.363 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
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0.005 0.036 5.792 0.055 0.211 -1.899 -0.031 -0.096
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0.020 -0.011 -0.096 -0.147 -1.927 0.039 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.87394 364.06294 615.21566 -183.20783 57.92533 -73.86006
Hartree 1506.71312 1178.28341 1342.38103 -131.34640 31.44560 -64.86921
E(xc) -233.53779 -233.62572 -233.58368 -0.02035 0.09782 -0.00321
Local -2944.44275 -2171.99279 -2577.43616 309.70684 -84.08004 139.55503
n-local -115.72388 -119.72479 -117.49234 -1.41104 0.59568 -0.17437
augment 21.78439 22.76158 22.06312 0.37860 -0.36317 -0.01633
Kinetic 929.42055 944.06762 933.03509 5.86323 -5.52211 -0.64820
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6649008 -3.9202081 -3.5697483 -0.0369420 0.0991108 -0.0163342
in kB -5.8718210 -6.2808685 -5.7193698 -0.0591876 0.1587931 -0.0261702
external PRESSURE = -5.9573531 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.134E+02 0.199E+02 0.380E+01 -.136E+02 -.178E+02 -.269E+01 0.218E+00 -.214E+01 -.110E+01 0.425E-03 0.711E-03 -.300E-02
-.122E+03 -.196E+03 -.475E+02 0.140E+03 0.206E+03 0.737E+02 -.184E+02 -.104E+02 -.262E+02 -.398E-02 0.116E-01 -.508E-02
-.648E+01 0.174E+03 -.186E+03 0.720E+00 -.206E+03 0.192E+03 0.575E+01 0.325E+02 -.634E+01 0.146E-02 0.138E-01 0.136E-02
0.385E+02 0.168E+03 0.184E+03 -.620E+02 -.180E+03 -.205E+03 0.235E+02 0.119E+02 0.215E+02 -.269E-02 -.133E-02 -.215E-02
0.192E+03 0.965E+02 0.139E+03 -.199E+03 -.115E+03 -.169E+03 0.715E+01 0.186E+02 0.296E+02 -.117E-01 0.623E-02 0.873E-04
-.166E+01 -.161E+03 0.156E+03 0.671E+00 0.165E+03 -.161E+03 0.100E+01 -.414E+01 0.556E+01 -.704E-03 0.337E-03 -.239E-02
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-.150E+02 -.763E+02 0.488E+01 0.162E+02 0.818E+02 -.372E+01 -.124E+01 -.546E+01 -.116E+01 0.574E-04 0.175E-03 -.103E-02
0.592E+02 -.263E+02 0.446E+02 -.646E+02 0.260E+02 -.464E+02 0.535E+01 0.266E+00 0.173E+01 -.198E-03 0.289E-03 -.562E-03
-.397E+02 -.628E+01 0.676E+02 0.430E+02 0.453E+01 -.718E+02 -.330E+01 0.175E+01 0.416E+01 -.379E-03 -.331E-03 -.587E-03
0.316E+02 -.552E+02 -.464E+02 -.354E+02 0.592E+02 0.478E+02 0.371E+01 -.394E+01 -.147E+01 0.112E-02 0.691E-03 0.755E-04
-.673E+02 -.394E+02 -.123E+02 0.719E+02 0.420E+02 0.104E+02 -.463E+01 -.262E+01 0.190E+01 0.310E-03 0.138E-03 0.706E-03
-.240E+02 0.269E+02 -.691E+02 0.253E+02 -.300E+02 0.737E+02 -.131E+01 0.307E+01 -.461E+01 0.349E-03 0.132E-02 0.579E-03
-.630E+02 -.310E+02 0.310E+02 0.661E+02 0.354E+02 -.326E+02 -.311E+01 -.439E+01 0.164E+01 -.978E-05 -.474E-03 0.252E-03
-.298E+02 0.591E+02 0.487E+02 0.305E+02 -.634E+02 -.524E+02 -.728E+00 0.433E+01 0.370E+01 -.259E-03 -.557E-03 0.632E-03
-.479E+02 0.399E+02 -.472E+02 0.496E+02 -.417E+02 0.523E+02 -.168E+01 0.172E+01 -.515E+01 0.265E-03 -.233E-03 -.933E-04
0.230E+02 -.707E+02 -.245E+02 -.221E+02 0.761E+02 0.256E+02 -.931E+00 -.538E+01 -.114E+01 0.200E-03 0.598E-04 0.897E-03
0.346E+02 0.278E+02 -.656E+02 -.349E+02 -.307E+02 0.704E+02 0.377E+00 0.286E+01 -.483E+01 -.145E-02 -.739E-03 -.101E-02
0.713E+02 -.164E+01 0.217E+02 -.763E+02 0.125E+01 -.244E+02 0.497E+01 0.380E+00 0.271E+01 0.173E-03 0.880E-03 -.391E-03
0.202E+02 0.500E+02 0.535E+01 -.202E+02 -.500E+02 -.539E+01 0.545E-01 0.375E-02 0.375E-01 0.265E-04 -.105E-03 -.116E-02
-----------------------------------------------------------------------------------------------
-.120E+02 -.347E+02 -.118E+02 0.284E-13 0.213E-13 -.373E-13 0.121E+02 0.347E+02 0.118E+02 -.168E-01 0.338E-01 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09353 6.38799 4.83020 0.000740 0.004864 0.009209
5.70315 7.88675 4.53743 0.006491 0.005239 -0.010385
5.50767 6.03100 6.37031 -0.005926 -0.001497 -0.001406
5.72391 5.25133 3.79299 0.004977 -0.017630 -0.014480
3.49158 6.28441 4.52686 0.003628 0.008992 0.002874
5.48123 8.65630 3.35084 0.010547 -0.014705 0.015658
6.04421 6.92305 7.35005 -0.006983 -0.003388 -0.008005
7.12110 4.91274 3.79929 -0.007102 -0.002195 -0.008217
2.48779 6.84596 5.37389 0.001811 0.000413 0.001087
5.72348 9.70404 3.57654 -0.002786 0.003831 0.004464
4.43240 8.59551 3.01884 -0.008674 -0.005125 0.002875
6.13304 8.30479 2.53489 0.002527 0.003497 -0.018171
5.30846 7.69219 7.63380 -0.005981 0.005721 0.013660
6.94976 7.42612 6.97770 0.004903 0.007020 0.004933
6.29754 6.32748 8.23796 -0.001583 -0.011169 0.003544
7.72124 5.77901 3.48057 -0.002030 0.011010 -0.004125
7.26013 4.08917 3.08730 0.002140 0.003308 -0.000334
7.44517 4.58707 4.79920 -0.002298 -0.002654 0.007946
2.68577 7.90842 5.59627 -0.003121 0.008858 0.000122
2.41815 6.28790 6.32149 0.004775 0.000632 0.005363
1.52603 6.77298 4.84716 0.000078 -0.006679 -0.004437
4.82835 3.64344 4.07228 0.003867 0.001657 -0.002172
-----------------------------------------------------------------------------------
total drift: -0.008406 0.003198 -0.009649
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0848047959 eV
energy without entropy= -116.0284191750 energy(sigma->0) = -116.06600959
d Force = 0.9802342E-04[ 0.597E-04, 0.136E-03] d Energy = 0.1008917E-03-0.287E-05
d Force =-0.1230155E+00[-0.122E+00,-0.124E+00] d Ewald =-0.1230155E+00-0.172E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000101 1 .order -0.000098 -0.000136 -0.000060
(g-gl).g = 0.319E-03 g.g = 0.271E-03 gl.gl = 0.617E-03
g(Force) = 0.271E-03 g(Stress)= 0.000E+00 ortho = 0.387E-05
gamma = 0.51692
trial = 0.49885
opt step = 0.88801 (harmonic = 0.88801) maximal distance =0.00416438
next E = -116.084825 (d E = -0.00012)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 306( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6069447E-05 (-0.1195031E-02)
number of electron 57.0000086 magnetization
augmentation part 3.0684414 magnetization
free energy = -0.116084813466E+03 energy without entropy= -0.116028427764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 306( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1564595E-04 (-0.1976389E-04)
number of electron 57.0000086 magnetization
augmentation part 3.0685684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
1.3085
free energy = -0.116084829112E+03 energy without entropy= -0.116028443413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 306( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1140838E-05 (-0.6067594E-06)
number of electron 57.0000086 magnetization
augmentation part 3.0685684 magnetization
free energy = -0.116084827971E+03 energy without entropy= -0.116028442288E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5830 2 -79.7833 3 -79.7477 4 -80.2348 5 -79.7085
6 -58.8728 7 -58.8736 8 -58.9832 9 -58.9056 10 -41.0995
11 -41.1483 12 -41.1572 13 -41.1241 14 -41.0954 15 -41.1307
16 -41.3450 17 -41.2323 18 -41.2037 19 -41.2022 20 -41.1072
21 -41.1677 22 -39.1771
E-fermi : -3.0240 XC(G=0): -2.5319 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2153 2.00000
2 -24.4423 2.00000
3 -24.2518 2.00000
4 -24.1912 2.00000
5 -16.6853 2.00000
6 -16.1096 2.00000
7 -16.0022 2.00000
8 -15.8861 2.00000
9 -12.5716 2.00000
10 -11.3926 2.00000
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14 -10.2203 2.00000
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36 1.3150 -0.00000
37 1.8406 -0.00000
38 1.9276 -0.00000
39 2.0562 -0.00000
40 2.0979 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4427 2.00000
3 -24.2523 2.00000
4 -24.1917 2.00000
5 -16.6848 2.00000
6 -16.1094 2.00000
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10 -11.3921 2.00000
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14 -10.2209 2.00000
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18 -9.7757 2.00000
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23 -6.8255 2.00000
24 -6.5739 2.00000
25 -6.5116 2.00000
26 -6.2126 2.00000
27 -6.0085 2.00000
28 -5.7390 2.00000
29 -3.0222 0.98455
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31 0.2418 -0.00000
32 0.8098 -0.00000
33 1.0799 -0.00000
34 1.3369 -0.00000
35 1.3966 -0.00000
36 1.4374 -0.00000
37 1.6018 -0.00000
38 1.6283 -0.00000
39 1.8821 -0.00000
40 2.0591 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4426 2.00000
3 -24.2523 2.00000
4 -24.1918 2.00000
5 -16.6855 2.00000
6 -16.1100 2.00000
7 -16.0024 2.00000
8 -15.8862 2.00000
9 -12.5720 2.00000
10 -11.3933 2.00000
11 -11.2163 2.00000
12 -11.1583 2.00000
13 -10.3677 2.00000
14 -10.2194 2.00000
15 -10.1066 2.00000
16 -10.0623 2.00000
17 -10.0136 2.00000
18 -9.7767 2.00000
19 -9.6783 2.00000
20 -9.5995 2.00000
21 -7.5647 2.00000
22 -7.1429 2.00000
23 -6.8267 2.00000
24 -6.5736 2.00000
25 -6.5057 2.00000
26 -6.2097 2.00000
27 -6.0098 2.00000
28 -5.7378 2.00000
29 -3.0269 1.02417
30 -0.0827 -0.00000
31 0.3621 -0.00000
32 0.8876 -0.00000
33 0.9474 -0.00000
34 1.1806 -0.00000
35 1.1967 -0.00000
36 1.4663 -0.00000
37 1.5855 -0.00000
38 1.7141 -0.00000
39 2.0090 -0.00000
40 2.2987 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4427 2.00000
3 -24.2523 2.00000
4 -24.1918 2.00000
5 -16.6854 2.00000
6 -16.1094 2.00000
7 -16.0030 2.00000
8 -15.8863 2.00000
9 -12.5714 2.00000
10 -11.3929 2.00000
11 -11.2178 2.00000
12 -11.1583 2.00000
13 -10.3685 2.00000
14 -10.2221 2.00000
15 -10.1015 2.00000
16 -10.0628 2.00000
17 -10.0136 2.00000
18 -9.7763 2.00000
19 -9.6780 2.00000
20 -9.5996 2.00000
21 -7.5634 2.00000
22 -7.1425 2.00000
23 -6.8254 2.00000
24 -6.5738 2.00000
25 -6.5109 2.00000
26 -6.2119 2.00000
27 -6.0102 2.00000
28 -5.7378 2.00000
29 -3.0207 0.97185
30 0.0117 -0.00000
31 0.1166 -0.00000
32 0.9036 -0.00000
33 1.1651 -0.00000
34 1.2386 -0.00000
35 1.3575 -0.00000
36 1.4514 -0.00000
37 1.5177 -0.00000
38 1.7171 -0.00000
39 1.7767 -0.00000
40 2.2285 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2156 2.00000
2 -24.4426 2.00000
3 -24.2523 2.00000
4 -24.1917 2.00000
5 -16.6847 2.00000
6 -16.1096 2.00000
7 -16.0024 2.00000
8 -15.8879 2.00000
9 -12.5710 2.00000
10 -11.3924 2.00000
11 -11.2162 2.00000
12 -11.1570 2.00000
13 -10.3692 2.00000
14 -10.2196 2.00000
15 -10.1072 2.00000
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17 -10.0136 2.00000
18 -9.7763 2.00000
19 -9.6811 2.00000
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22 -7.1379 2.00000
23 -6.8268 2.00000
24 -6.5732 2.00000
25 -6.5078 2.00000
26 -6.2095 2.00000
27 -6.0087 2.00000
28 -5.7386 2.00000
29 -3.0275 1.02969
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31 0.2995 -0.00000
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33 0.7980 -0.00000
34 1.1172 -0.00000
35 1.3352 -0.00000
36 1.4578 -0.00000
37 1.5325 -0.00000
38 1.8266 -0.00000
39 2.0185 -0.00000
40 2.1476 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4426 2.00000
3 -24.2523 2.00000
4 -24.1917 2.00000
5 -16.6852 2.00000
6 -16.1096 2.00000
7 -16.0030 2.00000
8 -15.8862 2.00000
9 -12.5714 2.00000
10 -11.3932 2.00000
11 -11.2176 2.00000
12 -11.1583 2.00000
13 -10.3674 2.00000
14 -10.2207 2.00000
15 -10.1042 2.00000
16 -10.0627 2.00000
17 -10.0136 2.00000
18 -9.7771 2.00000
19 -9.6778 2.00000
20 -9.5995 2.00000
21 -7.5649 2.00000
22 -7.1426 2.00000
23 -6.8269 2.00000
24 -6.5733 2.00000
25 -6.5066 2.00000
26 -6.2085 2.00000
27 -6.0100 2.00000
28 -5.7374 2.00000
29 -3.0262 1.01836
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31 0.2437 -0.00000
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33 0.7186 -0.00000
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35 1.4305 -0.00000
36 1.5172 -0.00000
37 1.7392 -0.00000
38 1.7809 -0.00000
39 1.9529 -0.00000
40 2.1403 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2157 2.00000
2 -24.4426 2.00000
3 -24.2522 2.00000
4 -24.1918 2.00000
5 -16.6846 2.00000
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14 -10.2221 2.00000
15 -10.1024 2.00000
16 -10.0615 2.00000
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19 -9.6808 2.00000
20 -9.5996 2.00000
21 -7.5661 2.00000
22 -7.1373 2.00000
23 -6.8256 2.00000
24 -6.5738 2.00000
25 -6.5126 2.00000
26 -6.2119 2.00000
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40 2.1713 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2154 2.00000
2 -24.4423 2.00000
3 -24.2519 2.00000
4 -24.1914 2.00000
5 -16.6844 2.00000
6 -16.1091 2.00000
7 -16.0028 2.00000
8 -15.8877 2.00000
9 -12.5702 2.00000
10 -11.3917 2.00000
11 -11.2173 2.00000
12 -11.1568 2.00000
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14 -10.2206 2.00000
15 -10.1045 2.00000
16 -10.0611 2.00000
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19 -9.6802 2.00000
20 -9.5994 2.00000
21 -7.5671 2.00000
22 -7.1369 2.00000
23 -6.8265 2.00000
24 -6.5724 2.00000
25 -6.5077 2.00000
26 -6.2078 2.00000
27 -6.0081 2.00000
28 -5.7373 2.00000
29 -3.0265 1.02071
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31 0.4218 -0.00000
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36 1.1920 -0.00000
37 1.3615 -0.00000
38 2.0912 -0.00000
39 2.2211 -0.00000
40 2.3319 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.363 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.877 -6.842 0.005 0.087 -0.058 -0.008 -0.038 0.021
-6.842 3.819 0.036 -0.038 0.033 -0.004 0.018 -0.011
0.005 0.036 5.795 0.056 0.211 -1.901 -0.031 -0.096
0.087 -0.038 0.056 5.905 0.345 -0.031 -1.938 -0.147
-0.058 0.033 0.211 0.345 5.935 -0.096 -0.147 -1.929
-0.008 -0.004 -1.901 -0.031 -0.096 0.647 0.014 0.039
-0.038 0.018 -0.031 -1.938 -0.147 0.014 0.661 0.058
0.021 -0.011 -0.096 -0.147 -1.929 0.039 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.82896 364.26622 615.15238 -183.33519 57.92636 -74.12382
Hartree 1506.61429 1178.40726 1342.47026 -131.42911 31.40511 -65.01112
E(xc) -233.53678 -233.62429 -233.58228 -0.02064 0.09751 -0.00360
Local -2944.29020 -2172.31133 -2577.49185 309.91177 -84.02989 139.94255
n-local -115.71347 -119.71194 -117.49040 -1.41229 0.59715 -0.17985
augment 21.78440 22.76008 22.06353 0.37910 -0.36340 -0.01543
Kinetic 929.41916 944.04156 933.03354 5.87518 -5.52423 -0.61976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6460935 -3.9249086 -3.5972828 -0.0311815 0.1086134 -0.0110255
in kB -5.8416883 -6.2883996 -5.7634850 -0.0499582 0.1740179 -0.0176648
external PRESSURE = -5.9645243 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.199E+02 0.376E+01 -.136E+02 -.178E+02 -.266E+01 0.229E+00 -.214E+01 -.108E+01 -.334E-04 0.108E-02 -.257E-02
-.122E+03 -.196E+03 -.475E+02 0.140E+03 0.206E+03 0.737E+02 -.184E+02 -.104E+02 -.262E+02 -.342E-02 0.858E-02 -.419E-02
-.650E+01 0.174E+03 -.186E+03 0.747E+00 -.206E+03 0.192E+03 0.575E+01 0.325E+02 -.635E+01 0.540E-03 0.102E-01 0.202E-03
0.385E+02 0.168E+03 0.184E+03 -.620E+02 -.180E+03 -.205E+03 0.235E+02 0.120E+02 0.215E+02 -.268E-02 -.495E-03 -.206E-02
0.192E+03 0.965E+02 0.139E+03 -.200E+03 -.115E+03 -.169E+03 0.716E+01 0.186E+02 0.296E+02 -.805E-02 0.496E-02 -.500E-03
-.165E+01 -.161E+03 0.156E+03 0.658E+00 0.165E+03 -.161E+03 0.100E+01 -.413E+01 0.556E+01 -.785E-03 0.269E-03 -.179E-02
-.803E+02 -.802E+02 -.188E+03 0.830E+02 0.844E+02 0.193E+03 -.280E+01 -.427E+01 -.488E+01 0.192E-02 0.390E-02 0.209E-02
-.189E+03 0.101E+03 0.539E+02 0.196E+03 -.103E+03 -.540E+02 -.699E+01 0.229E+01 0.307E-01 0.476E-05 -.102E-02 -.308E-04
0.190E+03 -.542E+02 -.845E+02 -.195E+03 0.565E+02 0.885E+02 0.507E+01 -.236E+01 -.400E+01 -.228E-02 -.703E-03 -.679E-03
-.150E+02 -.763E+02 0.484E+01 0.162E+02 0.818E+02 -.368E+01 -.124E+01 -.546E+01 -.116E+01 -.205E-04 0.688E-04 -.815E-03
0.592E+02 -.263E+02 0.446E+02 -.646E+02 0.260E+02 -.464E+02 0.535E+01 0.267E+00 0.173E+01 -.172E-03 0.232E-03 -.394E-03
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0.345E+02 0.277E+02 -.656E+02 -.349E+02 -.306E+02 0.705E+02 0.373E+00 0.285E+01 -.483E+01 -.113E-02 -.438E-03 -.798E-03
0.713E+02 -.155E+01 0.216E+02 -.763E+02 0.116E+01 -.244E+02 0.497E+01 0.388E+00 0.271E+01 0.181E-03 0.801E-03 -.291E-03
0.202E+02 0.501E+02 0.531E+01 -.202E+02 -.501E+02 -.535E+01 0.544E-01 0.385E-02 0.375E-01 -.642E-04 -.110E-03 -.950E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.347E+02 -.118E+02 0.217E-12 0.000E+00 -.169E-13 0.121E+02 0.347E+02 0.118E+02 -.150E-01 0.281E-01 -.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09364 6.38774 4.82981 0.006482 0.005718 0.022650
5.70337 7.88636 4.53743 0.007228 0.011761 -0.016994
5.50766 6.03050 6.37017 -0.004942 0.003794 -0.004528
5.72405 5.25133 3.79273 0.001554 -0.020137 -0.018573
3.49195 6.28423 4.52670 -0.012848 0.013559 0.006695
5.48123 8.65633 3.35083 0.015733 -0.012849 0.031623
6.04410 6.92286 7.34999 -0.015623 -0.008036 -0.003256
7.12106 4.91293 3.79889 0.000347 0.001127 -0.017801
2.48817 6.84625 5.37384 -0.008081 -0.017974 -0.000922
5.72322 9.70399 3.57718 -0.003468 0.004328 0.003920
4.43271 8.59534 3.01889 -0.016727 -0.005887 0.000078
6.13329 8.30551 2.53523 0.007644 -0.000194 -0.025602
5.30771 7.69165 7.63426 0.001259 -0.001093 0.010676
6.94928 7.42649 6.97745 0.003976 0.005883 0.006575
6.29751 6.32659 8.23774 -0.000976 -0.003495 -0.002401
7.72114 5.77970 3.48027 -0.006183 0.002303 -0.000957
7.26020 4.08945 3.08650 0.002384 0.008237 0.003953
7.44493 4.58711 4.79867 0.000625 -0.003814 0.010549
2.68471 7.90885 5.59474 0.003740 0.020446 0.000715
2.41933 6.28942 6.32247 0.007375 0.002538 -0.001311
1.52583 6.77171 4.84795 0.006690 -0.007753 -0.002878
4.82861 3.64331 4.07411 0.003810 0.001537 -0.002210
-----------------------------------------------------------------------------------
total drift: -0.008791 0.002342 -0.010076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0848279715 eV
energy without entropy= -116.0284422882 energy(sigma->0) = -116.06603274
d Force = 0.2236580E-04[-0.187E-05, 0.466E-04] d Energy = 0.2317554E-04-0.810E-06
d Force =-0.9501331E-01[-0.946E-01,-0.954E-01] d Ewald =-0.9501329E-01-0.140E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 307( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6629592E-04 (-0.1868254E-02)
number of electron 57.0000085 magnetization
augmentation part 3.0682924 magnetization
free energy = -0.116084895408E+03 energy without entropy= -0.116028510004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 307( 2) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2543062E-04 (-0.3181195E-04)
number of electron 57.0000085 magnetization
augmentation part 3.0685962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
1.2077
free energy = -0.116084920839E+03 energy without entropy= -0.116028535399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 307( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2204624E-05 (-0.8145580E-06)
number of electron 57.0000085 magnetization
augmentation part 3.0685962 magnetization
free energy = -0.116084918634E+03 energy without entropy= -0.116028533212E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5840 2 -79.7849 3 -79.7492 4 -80.2352 5 -79.7088
6 -58.8730 7 -58.8750 8 -58.9828 9 -58.9057 10 -41.0977
11 -41.1441 12 -41.1547 13 -41.1217 14 -41.0924 15 -41.1276
16 -41.3431 17 -41.2331 18 -41.1994 19 -41.1995 20 -41.1070
21 -41.1672 22 -39.1766
E-fermi : -3.0239 XC(G=0): -2.5305 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2167 2.00000
2 -24.4444 2.00000
3 -24.2528 2.00000
4 -24.1947 2.00000
5 -16.6842 2.00000
6 -16.1077 2.00000
7 -16.0006 2.00000
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37 1.8410 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2532 2.00000
4 -24.1952 2.00000
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26 -6.2120 2.00000
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29 -3.0220 0.98445
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34 1.3371 -0.00000
35 1.3968 -0.00000
36 1.4383 -0.00000
37 1.6035 -0.00000
38 1.6294 -0.00000
39 1.8832 -0.00000
40 2.0596 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4448 2.00000
3 -24.2532 2.00000
4 -24.1953 2.00000
5 -16.6844 2.00000
6 -16.1081 2.00000
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9 -12.5724 2.00000
10 -11.3939 2.00000
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13 -10.3680 2.00000
14 -10.2192 2.00000
15 -10.1066 2.00000
16 -10.0623 2.00000
17 -10.0131 2.00000
18 -9.7756 2.00000
19 -9.6778 2.00000
20 -9.5993 2.00000
21 -7.5634 2.00000
22 -7.1424 2.00000
23 -6.8253 2.00000
24 -6.5740 2.00000
25 -6.5048 2.00000
26 -6.2090 2.00000
27 -6.0097 2.00000
28 -5.7382 2.00000
29 -3.0268 1.02427
30 -0.0822 -0.00000
31 0.3636 -0.00000
32 0.8885 -0.00000
33 0.9479 -0.00000
34 1.1813 -0.00000
35 1.1969 -0.00000
36 1.4670 -0.00000
37 1.5863 -0.00000
38 1.7151 -0.00000
39 2.0100 -0.00000
40 2.2994 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4448 2.00000
3 -24.2532 2.00000
4 -24.1953 2.00000
5 -16.6843 2.00000
6 -16.1076 2.00000
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11 -11.2190 2.00000
12 -11.1587 2.00000
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14 -10.2218 2.00000
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23 -6.8240 2.00000
24 -6.5741 2.00000
25 -6.5100 2.00000
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27 -6.0101 2.00000
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36 1.4517 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4448 2.00000
3 -24.2532 2.00000
4 -24.1952 2.00000
5 -16.6837 2.00000
6 -16.1078 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2171 2.00000
2 -24.4447 2.00000
3 -24.2532 2.00000
4 -24.1952 2.00000
5 -16.6841 2.00000
6 -16.1078 2.00000
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28 -5.7379 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2532 2.00000
4 -24.1953 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4444 2.00000
3 -24.2528 2.00000
4 -24.1949 2.00000
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25 -6.5068 2.00000
26 -6.2072 2.00000
27 -6.0079 2.00000
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36 1.1924 -0.00000
37 1.3641 -0.00000
38 2.0921 -0.00000
39 2.2215 -0.00000
40 2.3316 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.363 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.876 -6.841 0.007 0.091 -0.059 -0.009 -0.039 0.022
-6.841 3.819 0.034 -0.040 0.033 -0.004 0.019 -0.012
0.007 0.034 5.792 0.053 0.212 -1.900 -0.030 -0.097
0.091 -0.040 0.053 5.906 0.345 -0.030 -1.939 -0.147
-0.059 0.033 0.212 0.345 5.934 -0.096 -0.147 -1.928
-0.009 -0.004 -1.900 -0.030 -0.096 0.647 0.013 0.039
-0.039 0.019 -0.030 -1.939 -0.147 0.013 0.661 0.058
0.022 -0.012 -0.097 -0.147 -1.928 0.039 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.62926 364.33813 615.32365 -183.38500 57.70268 -74.40261
Hartree 1506.47694 1178.48999 1342.51859 -131.45657 31.31689 -65.22144
E(xc) -233.53329 -233.62019 -233.57845 -0.02088 0.09721 -0.00428
Local -2943.96928 -2172.46773 -2577.70224 309.98269 -83.73182 140.42130
n-local -115.71088 -119.71308 -117.48020 -1.41006 0.59187 -0.18044
augment 21.78602 22.76063 22.06389 0.37905 -0.36270 -0.01442
Kinetic 929.41653 944.00129 932.99426 5.87264 -5.51541 -0.59375
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6571546 -3.9634146 -3.6129730 -0.0381322 0.0987044 0.0043660
in kB -5.8594102 -6.3500930 -5.7886234 -0.0610945 0.1581419 0.0069952
external PRESSURE = -5.9993755 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.199E+02 0.380E+01 -.135E+02 -.178E+02 -.269E+01 0.237E+00 -.214E+01 -.110E+01 0.128E-03 0.211E-02 0.977E-04
-.122E+03 -.196E+03 -.476E+02 0.140E+03 0.206E+03 0.737E+02 -.184E+02 -.103E+02 -.262E+02 -.588E-02 0.222E-02 0.796E-02
-.654E+01 0.174E+03 -.186E+03 0.793E+00 -.206E+03 0.192E+03 0.575E+01 0.325E+02 -.636E+01 0.268E-02 0.119E-01 0.466E-02
0.387E+02 0.168E+03 0.184E+03 -.622E+02 -.180E+03 -.205E+03 0.235E+02 0.120E+02 0.215E+02 -.737E-02 0.102E-01 0.111E-01
0.192E+03 0.965E+02 0.139E+03 -.200E+03 -.115E+03 -.169E+03 0.716E+01 0.186E+02 0.296E+02 -.121E-02 0.759E-03 0.123E-02
-.162E+01 -.161E+03 0.156E+03 0.630E+00 0.165E+03 -.161E+03 0.100E+01 -.413E+01 0.556E+01 -.156E-02 -.786E-03 -.163E-02
-.802E+02 -.802E+02 -.189E+03 0.830E+02 0.845E+02 0.193E+03 -.279E+01 -.427E+01 -.488E+01 0.266E-02 0.435E-02 -.137E-03
-.189E+03 0.101E+03 0.539E+02 0.196E+03 -.103E+03 -.540E+02 -.699E+01 0.229E+01 0.378E-01 0.155E-02 -.949E-03 0.499E-02
0.190E+03 -.542E+02 -.845E+02 -.195E+03 0.565E+02 0.885E+02 0.507E+01 -.235E+01 -.399E+01 0.250E-03 -.345E-03 -.111E-03
-.149E+02 -.763E+02 0.482E+01 0.162E+02 0.818E+02 -.366E+01 -.124E+01 -.546E+01 -.116E+01 -.975E-04 -.365E-03 -.649E-03
0.592E+02 -.263E+02 0.447E+02 -.646E+02 0.260E+02 -.464E+02 0.534E+01 0.267E+00 0.173E+01 0.497E-03 0.181E-03 0.130E-05
-.397E+02 -.636E+01 0.676E+02 0.430E+02 0.462E+01 -.718E+02 -.330E+01 0.174E+01 0.417E+01 -.846E-03 -.270E-03 0.369E-03
0.317E+02 -.551E+02 -.464E+02 -.354E+02 0.590E+02 0.479E+02 0.371E+01 -.393E+01 -.148E+01 0.134E-02 0.235E-03 -.696E-03
-.672E+02 -.394E+02 -.123E+02 0.718E+02 0.420E+02 0.104E+02 -.462E+01 -.262E+01 0.190E+01 -.584E-03 -.313E-03 0.469E-03
-.240E+02 0.270E+02 -.690E+02 0.254E+02 -.300E+02 0.736E+02 -.131E+01 0.308E+01 -.459E+01 0.181E-03 0.151E-02 -.330E-03
-.630E+02 -.310E+02 0.310E+02 0.661E+02 0.354E+02 -.326E+02 -.311E+01 -.439E+01 0.163E+01 0.178E-03 -.166E-03 0.848E-03
-.298E+02 0.591E+02 0.487E+02 0.306E+02 -.634E+02 -.525E+02 -.728E+00 0.432E+01 0.371E+01 -.149E-03 -.860E-03 0.745E-03
-.479E+02 0.399E+02 -.472E+02 0.496E+02 -.417E+02 0.523E+02 -.168E+01 0.172E+01 -.514E+01 -.321E-04 0.214E-03 0.197E-03
0.231E+02 -.708E+02 -.243E+02 -.222E+02 0.762E+02 0.254E+02 -.916E+00 -.538E+01 -.112E+01 0.661E-03 -.652E-03 0.854E-03
0.345E+02 0.276E+02 -.657E+02 -.348E+02 -.305E+02 0.705E+02 0.368E+00 0.284E+01 -.484E+01 -.774E-03 -.704E-03 -.797E-03
0.713E+02 -.146E+01 0.216E+02 -.763E+02 0.105E+01 -.243E+02 0.497E+01 0.396E+00 0.270E+01 0.289E-03 0.893E-03 -.301E-03
0.202E+02 0.501E+02 0.525E+01 -.202E+02 -.501E+02 -.529E+01 0.544E-01 0.403E-02 0.376E-01 -.284E-03 -.335E-04 -.518E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.347E+02 -.118E+02 0.167E-12 0.156E-12 -.187E-13 0.121E+02 0.347E+02 0.118E+02 -.838E-02 0.292E-01 0.283E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09387 6.38756 4.82977 0.006313 -0.001078 0.010692
5.70375 7.88612 4.53713 0.009182 0.001366 -0.004693
5.50758 6.03000 6.36994 -0.002432 0.007664 -0.001255
5.72423 5.25098 3.79212 -0.012421 -0.009196 -0.012725
3.49214 6.28427 4.52665 -0.013103 0.013501 0.006796
5.48150 8.65615 3.35135 0.006020 -0.001361 0.014348
6.04371 6.92251 7.34987 -0.011367 -0.007214 0.006074
7.12101 4.91316 3.79813 0.010786 0.003504 -0.006706
2.48847 6.84627 5.37377 -0.011736 -0.009426 0.002478
5.72287 9.70401 3.57796 -0.003594 0.002149 0.003485
4.43276 8.59504 3.01896 -0.007917 -0.005672 0.003000
6.13371 8.30631 2.53517 0.005630 0.000211 -0.021178
5.30688 7.69103 7.63495 0.006536 -0.008219 0.006644
6.94882 7.42700 6.97728 -0.004389 0.000310 0.010126
6.29746 6.32554 8.23744 -0.001274 0.004284 -0.009535
7.72093 5.78051 3.47993 -0.008683 -0.004710 0.000550
7.26031 4.08991 3.08568 0.005058 0.006749 0.001730
7.44467 4.58708 4.79826 0.001475 -0.001276 0.000851
2.68359 7.90969 5.59303 0.005587 0.015283 -0.001277
2.42077 6.29117 6.32356 0.008538 0.001169 -0.004058
1.52573 6.77015 4.84879 0.007720 -0.009585 -0.002949
4.82897 3.64320 4.07612 0.004071 0.001547 -0.002396
-----------------------------------------------------------------------------------
total drift: -0.012046 -0.000258 -0.008260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0849186342 eV
energy without entropy= -116.0285332124 energy(sigma->0) = -116.06612349
d Force = 0.9052836E-04[ 0.647E-04, 0.116E-03] d Energy = 0.9066276E-04-0.134E-06
d Force =-0.4347618E-01[-0.429E-01,-0.441E-01] d Ewald =-0.4347610E-01-0.800E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000091 1 .order -0.000091 -0.000116 -0.000065
(g-gl).g = 0.333E-03 g.g = 0.333E-03 gl.gl = 0.271E-03
g(Force) = 0.333E-03 g(Stress)= 0.000E+00 ortho =-0.480E-05
gamma = 1.22809
trial = 0.35566
opt step = 0.80016 (harmonic = 0.80016) maximal distance =0.00452297
next E = -116.084959 (d E = -0.00013)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 308( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2797874E-06 (-0.2904630E-02)
number of electron 57.0000084 magnetization
augmentation part 3.0681840 magnetization
free energy = -0.116084921119E+03 energy without entropy= -0.116028536034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 308( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3836241E-04 (-0.4901561E-04)
number of electron 57.0000084 magnetization
augmentation part 3.0685910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
1.2125
free energy = -0.116084959481E+03 energy without entropy= -0.116028574343E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 308( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.3492775E-05 (-0.1170360E-05)
number of electron 57.0000084 magnetization
augmentation part 3.0685910 magnetization
free energy = -0.116084955988E+03 energy without entropy= -0.116028570872E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5862 2 -79.7878 3 -79.7523 4 -80.2347 5 -79.7098
6 -58.8731 7 -58.8777 8 -58.9824 9 -58.9060 10 -41.0951
11 -41.1389 12 -41.1511 13 -41.1197 14 -41.0899 15 -41.1247
16 -41.3404 17 -41.2338 18 -41.1945 19 -41.1963 20 -41.1065
21 -41.1664 22 -39.1761
E-fermi : -3.0237 XC(G=0): -2.5278 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4472 2.00000
3 -24.2546 2.00000
4 -24.2000 2.00000
5 -16.6832 2.00000
6 -16.1058 2.00000
7 -15.9993 2.00000
8 -15.8831 2.00000
9 -12.5728 2.00000
10 -11.3944 2.00000
11 -11.2193 2.00000
12 -11.1590 2.00000
13 -10.3690 2.00000
14 -10.2199 2.00000
15 -10.1039 2.00000
16 -10.0617 2.00000
17 -10.0125 2.00000
18 -9.7730 2.00000
19 -9.6771 2.00000
20 -9.5990 2.00000
21 -7.5595 2.00000
22 -7.1412 2.00000
23 -6.8213 2.00000
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25 -6.5073 2.00000
26 -6.2109 2.00000
27 -6.0094 2.00000
28 -5.7388 2.00000
29 -3.0203 0.97158
30 -0.2298 -0.00000
31 0.7121 -0.00000
32 0.8854 -0.00000
33 1.0077 -0.00000
34 1.0648 -0.00000
35 1.2059 -0.00000
36 1.3174 -0.00000
37 1.8415 -0.00000
38 1.9307 -0.00000
39 2.0608 -0.00000
40 2.0979 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4476 2.00000
3 -24.2550 2.00000
4 -24.2005 2.00000
5 -16.6828 2.00000
6 -16.1056 2.00000
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9 -12.5723 2.00000
10 -11.3940 2.00000
11 -11.2197 2.00000
12 -11.1582 2.00000
13 -10.3711 2.00000
14 -10.2206 2.00000
15 -10.1052 2.00000
16 -10.0610 2.00000
17 -10.0132 2.00000
18 -9.7733 2.00000
19 -9.6802 2.00000
20 -9.5997 2.00000
21 -7.5634 2.00000
22 -7.1367 2.00000
23 -6.8225 2.00000
24 -6.5758 2.00000
25 -6.5100 2.00000
26 -6.2117 2.00000
27 -6.0090 2.00000
28 -5.7407 2.00000
29 -3.0218 0.98434
30 0.0073 -0.00000
31 0.2430 -0.00000
32 0.8116 -0.00000
33 1.0818 -0.00000
34 1.3369 -0.00000
35 1.3970 -0.00000
36 1.4399 -0.00000
37 1.6072 -0.00000
38 1.6310 -0.00000
39 1.8850 -0.00000
40 2.0604 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4475 2.00000
3 -24.2550 2.00000
4 -24.2006 2.00000
5 -16.6834 2.00000
6 -16.1062 2.00000
7 -15.9996 2.00000
8 -15.8832 2.00000
9 -12.5733 2.00000
10 -11.3951 2.00000
11 -11.2196 2.00000
12 -11.1593 2.00000
13 -10.3685 2.00000
14 -10.2191 2.00000
15 -10.1071 2.00000
16 -10.0624 2.00000
17 -10.0130 2.00000
18 -9.7743 2.00000
19 -9.6774 2.00000
20 -9.5996 2.00000
21 -7.5617 2.00000
22 -7.1422 2.00000
23 -6.8237 2.00000
24 -6.5755 2.00000
25 -6.5041 2.00000
26 -6.2087 2.00000
27 -6.0103 2.00000
28 -5.7394 2.00000
29 -3.0266 1.02439
30 -0.0815 -0.00000
31 0.3660 -0.00000
32 0.8894 -0.00000
33 0.9487 -0.00000
34 1.1824 -0.00000
35 1.1972 -0.00000
36 1.4681 -0.00000
37 1.5876 -0.00000
38 1.7166 -0.00000
39 2.0118 -0.00000
40 2.3004 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4476 2.00000
3 -24.2550 2.00000
4 -24.2006 2.00000
5 -16.6833 2.00000
6 -16.1057 2.00000
7 -16.0002 2.00000
8 -15.8833 2.00000
9 -12.5727 2.00000
10 -11.3948 2.00000
11 -11.2212 2.00000
12 -11.1594 2.00000
13 -10.3693 2.00000
14 -10.2217 2.00000
15 -10.1020 2.00000
16 -10.0629 2.00000
17 -10.0131 2.00000
18 -9.7739 2.00000
19 -9.6771 2.00000
20 -9.5997 2.00000
21 -7.5603 2.00000
22 -7.1418 2.00000
23 -6.8225 2.00000
24 -6.5756 2.00000
25 -6.5093 2.00000
26 -6.2110 2.00000
27 -6.0107 2.00000
28 -5.7394 2.00000
29 -3.0203 0.97164
30 0.0125 -0.00000
31 0.1197 -0.00000
32 0.9062 -0.00000
33 1.1651 -0.00000
34 1.2398 -0.00000
35 1.3605 -0.00000
36 1.4521 -0.00000
37 1.5200 -0.00000
38 1.7201 -0.00000
39 1.7801 -0.00000
40 2.2307 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4475 2.00000
3 -24.2551 2.00000
4 -24.2005 2.00000
5 -16.6827 2.00000
6 -16.1058 2.00000
7 -15.9996 2.00000
8 -15.8849 2.00000
9 -12.5723 2.00000
10 -11.3943 2.00000
11 -11.2195 2.00000
12 -11.1580 2.00000
13 -10.3700 2.00000
14 -10.2193 2.00000
15 -10.1077 2.00000
16 -10.0609 2.00000
17 -10.0131 2.00000
18 -9.7739 2.00000
19 -9.6802 2.00000
20 -9.5997 2.00000
21 -7.5645 2.00000
22 -7.1371 2.00000
23 -6.8239 2.00000
24 -6.5752 2.00000
25 -6.5061 2.00000
26 -6.2086 2.00000
27 -6.0091 2.00000
28 -5.7402 2.00000
29 -3.0272 1.02990
30 0.1803 -0.00000
31 0.3008 -0.00000
32 0.5963 -0.00000
33 0.8006 -0.00000
34 1.1187 -0.00000
35 1.3366 -0.00000
36 1.4588 -0.00000
37 1.5337 -0.00000
38 1.8294 -0.00000
39 2.0219 -0.00000
40 2.1493 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2193 2.00000
2 -24.4475 2.00000
3 -24.2551 2.00000
4 -24.2005 2.00000
5 -16.6831 2.00000
6 -16.1059 2.00000
7 -16.0002 2.00000
8 -15.8832 2.00000
9 -12.5727 2.00000
10 -11.3951 2.00000
11 -11.2209 2.00000
12 -11.1594 2.00000
13 -10.3681 2.00000
14 -10.2204 2.00000
15 -10.1047 2.00000
16 -10.0628 2.00000
17 -10.0130 2.00000
18 -9.7747 2.00000
19 -9.6769 2.00000
20 -9.5996 2.00000
21 -7.5619 2.00000
22 -7.1418 2.00000
23 -6.8240 2.00000
24 -6.5752 2.00000
25 -6.5050 2.00000
26 -6.2075 2.00000
27 -6.0105 2.00000
28 -5.7391 2.00000
29 -3.0259 1.01856
30 0.1442 -0.00000
31 0.2460 -0.00000
32 0.6259 -0.00000
33 0.7222 -0.00000
34 1.1024 -0.00000
35 1.4314 -0.00000
36 1.5171 -0.00000
37 1.7422 -0.00000
38 1.7831 -0.00000
39 1.9547 -0.00000
40 2.1426 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4475 2.00000
3 -24.2550 2.00000
4 -24.2005 2.00000
5 -16.6825 2.00000
6 -16.1053 2.00000
7 -16.0001 2.00000
8 -15.8849 2.00000
9 -12.5717 2.00000
10 -11.3937 2.00000
11 -11.2211 2.00000
12 -11.1582 2.00000
13 -10.3708 2.00000
14 -10.2218 2.00000
15 -10.1029 2.00000
16 -10.0616 2.00000
17 -10.0130 2.00000
18 -9.7735 2.00000
19 -9.6799 2.00000
20 -9.5997 2.00000
21 -7.5631 2.00000
22 -7.1365 2.00000
23 -6.8227 2.00000
24 -6.5757 2.00000
25 -6.5109 2.00000
26 -6.2110 2.00000
27 -6.0092 2.00000
28 -5.7402 2.00000
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31 0.3088 -0.00000
32 0.5103 -0.00000
33 0.6773 -0.00000
34 1.0950 -0.00000
35 1.4120 -0.00000
36 1.6809 -0.00000
37 1.7197 -0.00000
38 1.8136 -0.00000
39 2.0017 -0.00000
40 2.1752 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.4472 2.00000
3 -24.2546 2.00000
4 -24.2002 2.00000
5 -16.6823 2.00000
6 -16.1053 2.00000
7 -16.0000 2.00000
8 -15.8847 2.00000
9 -12.5715 2.00000
10 -11.3937 2.00000
11 -11.2206 2.00000
12 -11.1579 2.00000
13 -10.3694 2.00000
14 -10.2202 2.00000
15 -10.1050 2.00000
16 -10.0611 2.00000
17 -10.0126 2.00000
18 -9.7738 2.00000
19 -9.6793 2.00000
20 -9.5995 2.00000
21 -7.5641 2.00000
22 -7.1361 2.00000
23 -6.8236 2.00000
24 -6.5743 2.00000
25 -6.5060 2.00000
26 -6.2069 2.00000
27 -6.0085 2.00000
28 -5.7389 2.00000
29 -3.0262 1.02090
30 0.3967 -0.00000
31 0.4228 -0.00000
32 0.5134 -0.00000
33 0.7005 -0.00000
34 0.9185 -0.00000
35 0.9787 -0.00000
36 1.1930 -0.00000
37 1.3697 -0.00000
38 2.0931 -0.00000
39 2.2218 -0.00000
40 2.3313 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.000 -0.010 -0.005 0.001
27.364 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.000 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.871 -6.838 0.010 0.097 -0.061 -0.010 -0.041 0.022
-6.838 3.817 0.032 -0.044 0.034 -0.003 0.021 -0.012
0.010 0.032 5.788 0.050 0.213 -1.898 -0.028 -0.097
0.097 -0.044 0.050 5.906 0.347 -0.029 -1.939 -0.148
-0.061 0.034 0.213 0.347 5.932 -0.097 -0.147 -1.928
-0.010 -0.003 -1.898 -0.029 -0.097 0.646 0.013 0.039
-0.041 0.021 -0.028 -1.939 -0.147 0.013 0.661 0.058
0.022 -0.012 -0.097 -0.148 -1.928 0.039 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.37892 364.42749 615.53731 -183.44734 57.42326 -74.75050
Hartree 1506.31086 1178.60077 1342.58567 -131.48918 31.20558 -65.48077
E(xc) -233.52839 -233.61450 -233.57306 -0.02118 0.09680 -0.00511
Local -2943.57501 -2172.67111 -2577.97093 310.06988 -83.35946 141.01619
n-local -115.70738 -119.70748 -117.46453 -1.40550 0.58484 -0.18016
augment 21.78762 22.76080 22.06404 0.37891 -0.36191 -0.01311
Kinetic 929.41603 943.95207 932.94831 5.86804 -5.50464 -0.56197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6698172 -4.0044265 -3.6256599 -0.0463718 0.0844609 0.0245728
in kB -5.8796980 -6.4158013 -5.8089501 -0.0742958 0.1353213 0.0393700
external PRESSURE = -6.0348165 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.200E+02 0.385E+01 -.135E+02 -.178E+02 -.273E+01 0.248E+00 -.215E+01 -.113E+01 0.174E-03 0.224E-02 0.962E-03
-.122E+03 -.196E+03 -.477E+02 0.140E+03 0.206E+03 0.739E+02 -.184E+02 -.103E+02 -.262E+02 -.705E-02 0.300E-02 0.108E-01
-.659E+01 0.174E+03 -.186E+03 0.850E+00 -.206E+03 0.192E+03 0.574E+01 0.325E+02 -.638E+01 0.322E-02 0.147E-01 0.644E-02
0.388E+02 0.168E+03 0.184E+03 -.624E+02 -.180E+03 -.205E+03 0.236E+02 0.120E+02 0.215E+02 -.859E-02 0.116E-01 0.137E-01
0.192E+03 0.964E+02 0.139E+03 -.200E+03 -.115E+03 -.169E+03 0.716E+01 0.186E+02 0.296E+02 -.230E-02 0.101E-02 0.285E-02
-.160E+01 -.161E+03 0.156E+03 0.594E+00 0.165E+03 -.161E+03 0.998E+00 -.413E+01 0.555E+01 -.174E-02 -.120E-02 -.142E-02
-.802E+02 -.802E+02 -.189E+03 0.830E+02 0.845E+02 0.193E+03 -.279E+01 -.427E+01 -.488E+01 0.326E-02 0.539E-02 0.659E-04
-.189E+03 0.101E+03 0.540E+02 0.196E+03 -.103E+03 -.540E+02 -.699E+01 0.229E+01 0.464E-01 0.147E-02 -.984E-03 0.641E-02
0.190E+03 -.542E+02 -.845E+02 -.195E+03 0.565E+02 0.885E+02 0.507E+01 -.234E+01 -.399E+01 0.591E-03 -.105E-02 0.228E-03
-.149E+02 -.763E+02 0.480E+01 0.161E+02 0.818E+02 -.363E+01 -.123E+01 -.546E+01 -.116E+01 -.752E-04 -.463E-03 -.635E-03
0.592E+02 -.263E+02 0.447E+02 -.645E+02 0.260E+02 -.464E+02 0.534E+01 0.267E+00 0.173E+01 0.584E-03 0.143E-03 0.854E-04
-.397E+02 -.643E+01 0.676E+02 0.430E+02 0.470E+01 -.718E+02 -.330E+01 0.173E+01 0.417E+01 -.979E-03 -.438E-03 0.463E-03
0.317E+02 -.551E+02 -.464E+02 -.354E+02 0.590E+02 0.479E+02 0.370E+01 -.392E+01 -.148E+01 0.175E-02 0.172E-03 -.924E-03
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0.201E+02 0.501E+02 0.519E+01 -.202E+02 -.501E+02 -.523E+01 0.544E-01 0.431E-02 0.377E-01 -.304E-03 0.970E-04 -.476E-03
-----------------------------------------------------------------------------------------------
-.122E+02 -.348E+02 -.118E+02 -.462E-13 0.284E-13 -.147E-12 0.122E+02 0.347E+02 0.117E+02 -.104E-01 0.341E-01 0.412E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09416 6.38732 4.82972 0.006796 -0.009314 -0.004534
5.70421 7.88582 4.53676 0.011766 -0.012329 0.011402
5.50747 6.02938 6.36965 0.000436 0.012566 0.002853
5.72445 5.25054 3.79137 -0.031040 0.005178 -0.004215
3.49238 6.28431 4.52658 -0.012090 0.013953 0.007655
5.48184 8.65591 3.35201 -0.004737 0.012193 -0.010334
6.04322 6.92208 7.34972 -0.005422 -0.005533 0.016872
7.12096 4.91345 3.79718 0.023968 0.005916 0.007746
2.48883 6.84630 5.37369 -0.016383 0.002077 0.006870
5.72243 9.70403 3.57894 -0.004040 -0.000834 0.002865
4.43282 8.59467 3.01904 0.003549 -0.005394 0.006989
6.13423 8.30731 2.53509 0.002411 0.000967 -0.014879
5.30584 7.69026 7.63582 0.013080 -0.017301 0.001576
6.94824 7.42764 6.97707 -0.015507 -0.006929 0.014702
6.29739 6.32422 8.23707 -0.001919 0.014130 -0.018621
7.72066 5.78152 3.47949 -0.011772 -0.013174 0.002534
7.26045 4.09048 3.08465 0.008365 0.004451 -0.001307
7.44435 4.58704 4.79775 0.002250 0.001975 -0.011421
2.68218 7.91074 5.59090 0.007641 0.008192 -0.003910
2.42258 6.29336 6.32491 0.009867 -0.000558 -0.007261
1.52560 6.76820 4.84985 0.008593 -0.011921 -0.003053
4.82941 3.64305 4.07863 0.004187 0.001689 -0.002530
-----------------------------------------------------------------------------------
total drift: -0.011183 -0.003594 -0.007026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0849559883 eV
energy without entropy= -116.0285708718 energy(sigma->0) = -116.06616095
d Force = 0.3905280E-04[-0.271E-05, 0.808E-04] d Energy = 0.3735405E-04 0.170E-05
d Force =-0.5267118E-01[-0.517E-01,-0.536E-01] d Ewald =-0.5267103E-01-0.152E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 309( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7431595E-04 (-0.2804335E-02)
number of electron 57.0000082 magnetization
augmentation part 3.0682384 magnetization
free energy = -0.116085033797E+03 energy without entropy= -0.116028648719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 309( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3645999E-04 (-0.4831251E-04)
number of electron 57.0000082 magnetization
augmentation part 3.0683842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
1.2527
free energy = -0.116085070257E+03 energy without entropy= -0.116028685121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 309( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1878169E-05 (-0.1442870E-05)
number of electron 57.0000082 magnetization
augmentation part 3.0683842 magnetization
free energy = -0.116085068379E+03 energy without entropy= -0.116028683247E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5866 2 -79.7888 3 -79.7536 4 -80.2353 5 -79.7072
6 -58.8741 7 -58.8782 8 -58.9830 9 -58.9052 10 -41.0957
11 -41.1373 12 -41.1468 13 -41.1225 14 -41.0888 15 -41.1301
16 -41.3458 17 -41.2346 18 -41.1970 19 -41.1913 20 -41.1084
21 -41.1690 22 -39.1759
E-fermi : -3.0232 XC(G=0): -2.5271 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2182 2.00000
2 -24.4454 2.00000
3 -24.2541 2.00000
4 -24.2017 2.00000
5 -16.6836 2.00000
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23 -6.8252 2.00000
24 -6.5768 2.00000
25 -6.5058 2.00000
26 -6.2083 2.00000
27 -6.0099 2.00000
28 -5.7394 2.00000
29 -3.0261 1.02441
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2182 2.00000
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3 -24.2541 2.00000
4 -24.2017 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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4 -24.2016 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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band No. band energies occupation
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25 -6.5077 2.00000
26 -6.2064 2.00000
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39 2.2213 -0.00000
40 2.3304 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.869 -6.837 0.010 0.099 -0.057 -0.010 -0.042 0.021
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0.010 0.032 5.787 0.050 0.212 -1.898 -0.028 -0.097
0.099 -0.045 0.050 5.910 0.346 -0.029 -1.940 -0.147
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0.021 -0.011 -0.097 -0.147 -1.926 0.039 0.058 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.02586 364.30788 615.93328 -183.36839 57.31921 -74.97618
Hartree 1506.24107 1178.46379 1342.76490 -131.46036 31.15978 -65.65007
E(xc) -233.52685 -233.61247 -233.57093 -0.02080 0.09631 -0.00526
Local -2943.19635 -2172.40804 -2578.51229 309.97167 -83.23299 141.41700
n-local -115.71384 -119.70529 -117.45573 -1.40771 0.58899 -0.18670
augment 21.78777 22.76012 22.06149 0.37874 -0.36186 -0.01236
Kinetic 929.44549 943.95059 932.91900 5.85809 -5.50065 -0.55345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6893165 -3.9958977 -3.6127631 -0.0487724 0.0687993 0.0329684
in kB -5.9109393 -6.4021366 -5.7882871 -0.0781421 0.1102286 0.0528212
external PRESSURE = -6.0337877 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.201E+02 0.389E+01 -.135E+02 -.179E+02 -.277E+01 0.231E+00 -.215E+01 -.113E+01 0.957E-04 0.697E-03 0.829E-03
-.122E+03 -.196E+03 -.476E+02 0.141E+03 0.206E+03 0.738E+02 -.184E+02 -.103E+02 -.262E+02 -.864E-02 0.108E-01 0.607E-03
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0.388E+02 0.168E+03 0.184E+03 -.624E+02 -.180E+03 -.205E+03 0.236E+02 0.120E+02 0.215E+02 0.111E-01 0.184E-02 0.981E-02
0.192E+03 0.964E+02 0.139E+03 -.200E+03 -.115E+03 -.169E+03 0.714E+01 0.186E+02 0.296E+02 0.368E-02 -.610E-02 -.141E-02
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0.317E+02 -.550E+02 -.464E+02 -.354E+02 0.589E+02 0.479E+02 0.371E+01 -.392E+01 -.149E+01 0.104E-02 0.958E-03 -.501E-03
-.671E+02 -.395E+02 -.124E+02 0.717E+02 0.421E+02 0.105E+02 -.461E+01 -.263E+01 0.189E+01 0.140E-03 -.207E-03 0.279E-03
-.241E+02 0.270E+02 -.690E+02 0.254E+02 -.301E+02 0.736E+02 -.131E+01 0.308E+01 -.459E+01 0.638E-03 0.818E-03 0.545E-03
-.629E+02 -.311E+02 0.309E+02 0.660E+02 0.354E+02 -.326E+02 -.310E+01 -.439E+01 0.163E+01 0.785E-03 -.302E-03 0.623E-03
-.298E+02 0.591E+02 0.488E+02 0.306E+02 -.634E+02 -.525E+02 -.728E+00 0.432E+01 0.371E+01 -.119E-03 -.900E-03 0.104E-02
-.479E+02 0.400E+02 -.472E+02 0.496E+02 -.417E+02 0.523E+02 -.167E+01 0.173E+01 -.514E+01 0.179E-03 -.179E-03 0.394E-03
0.232E+02 -.708E+02 -.240E+02 -.223E+02 0.762E+02 0.251E+02 -.899E+00 -.538E+01 -.110E+01 0.746E-03 -.546E-03 0.111E-02
0.344E+02 0.274E+02 -.659E+02 -.347E+02 -.302E+02 0.707E+02 0.351E+00 0.282E+01 -.486E+01 -.978E-03 -.133E-02 -.287E-03
0.714E+02 -.121E+01 0.215E+02 -.764E+02 0.783E+00 -.242E+02 0.498E+01 0.416E+00 0.269E+01 -.436E-03 0.815E-03 -.659E-03
0.201E+02 0.501E+02 0.513E+01 -.202E+02 -.501E+02 -.517E+01 0.545E-01 0.459E-02 0.378E-01 -.111E-03 -.481E-03 -.434E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.348E+02 -.118E+02 0.391E-13 -.135E-12 0.506E-13 0.121E+02 0.348E+02 0.117E+02 0.183E-01 0.930E-02 0.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09458 6.38691 4.82957 -0.008074 -0.006755 -0.007807
5.70490 7.88528 4.53666 0.013474 -0.011722 0.010480
5.50738 6.02907 6.36944 0.001602 0.011160 0.005953
5.72399 5.25025 3.79057 -0.016274 0.004864 -0.001231
3.49234 6.28465 4.52667 -0.000052 0.010993 0.005044
5.48205 8.65596 3.35240 -0.002843 0.005861 -0.023309
6.04265 6.92155 7.34994 0.003137 0.001420 0.002023
7.12143 4.91385 3.79646 -0.002072 -0.001877 0.008534
2.48882 6.84637 5.37375 -0.003719 0.021019 0.008132
5.72193 9.70403 3.57991 -0.003313 0.001394 0.003266
4.43296 8.59421 3.01926 0.007518 -0.005257 0.008787
6.13476 8.30827 2.53470 -0.004996 0.004457 -0.003505
5.30516 7.68918 7.63666 0.009127 -0.016132 0.001825
6.94737 7.42809 6.97720 -0.021431 -0.011137 0.018144
6.29729 6.32330 8.23633 0.001538 0.009192 -0.008028
7.72016 5.78217 3.47914 -0.005150 -0.005000 0.000261
7.26076 4.09110 3.08366 0.010471 0.004715 -0.001512
7.44410 4.58705 4.79702 0.005197 0.002395 -0.010477
2.68104 7.91189 5.58884 0.004257 -0.003669 -0.005585
2.42446 6.29537 6.32601 0.007905 -0.004229 -0.003221
1.52566 6.76614 4.85076 -0.000526 -0.013202 -0.005099
4.82991 3.64296 4.08090 0.004224 0.001511 -0.002676
-----------------------------------------------------------------------------------
total drift: -0.010080 -0.002397 -0.004271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0850683788 eV
energy without entropy= -116.0286832474 energy(sigma->0) = -116.06627333
d Force = 0.1110719E-03[ 0.804E-04, 0.142E-03] d Energy = 0.1123905E-03-0.132E-05
d Force = 0.7669858E-01[ 0.778E-01, 0.756E-01] d Ewald = 0.7669862E-01-0.470E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000112 1 .order -0.000111 -0.000142 -0.000080
(g-gl).g = 0.308E-03 g.g = 0.324E-03 gl.gl = 0.333E-03
g(Force) = 0.324E-03 g(Stress)= 0.000E+00 ortho =-0.609E-05
gamma = 0.92586
trial = 0.44456
opt step = 1.02836 (harmonic = 1.02836) maximal distance =0.00525640
next E = -116.085120 (d E = -0.00016)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 310( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1130485E-04 (-0.4842026E-02)
number of electron 57.0000080 magnetization
augmentation part 3.0680821 magnetization
free energy = -0.116085058952E+03 energy without entropy= -0.116028673900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 310( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6359595E-04 (-0.8257935E-04)
number of electron 57.0000080 magnetization
augmentation part 3.0682357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.2684
free energy = -0.116085122548E+03 energy without entropy= -0.116028737442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 310( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3544777E-05 (-0.2459699E-05)
number of electron 57.0000080 magnetization
augmentation part 3.0682357 magnetization
free energy = -0.116085119003E+03 energy without entropy= -0.116028733911E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5861 2 -79.7885 3 -79.7549 4 -80.2350 5 -79.7035
6 -58.8747 7 -58.8783 8 -58.9842 9 -58.9033 10 -41.0965
11 -41.1351 12 -41.1412 13 -41.1250 14 -41.0861 15 -41.1358
16 -41.3540 17 -41.2371 18 -41.2006 19 -41.1839 20 -41.1097
21 -41.1712 22 -39.1759
E-fermi : -3.0226 XC(G=0): -2.5279 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4417 2.00000
3 -24.2518 2.00000
4 -24.2017 2.00000
5 -16.6833 2.00000
6 -16.1073 2.00000
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8 -15.8831 2.00000
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10 -11.3925 2.00000
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12 -11.1556 2.00000
13 -10.3708 2.00000
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15 -10.1044 2.00000
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36 1.3162 -0.00000
37 1.8400 -0.00000
38 1.9304 -0.00000
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40 2.0975 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2523 2.00000
4 -24.2022 2.00000
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20 -9.6023 2.00000
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24 -6.5784 2.00000
25 -6.5132 2.00000
26 -6.2097 2.00000
27 -6.0072 2.00000
28 -5.7399 2.00000
29 -3.0208 0.98433
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31 0.2440 -0.00000
32 0.8112 -0.00000
33 1.0808 -0.00000
34 1.3354 -0.00000
35 1.3960 -0.00000
36 1.4397 -0.00000
37 1.6092 -0.00000
38 1.6295 -0.00000
39 1.8858 -0.00000
40 2.0591 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4421 2.00000
3 -24.2522 2.00000
4 -24.2022 2.00000
5 -16.6835 2.00000
6 -16.1077 2.00000
7 -16.0012 2.00000
8 -15.8832 2.00000
9 -12.5713 2.00000
10 -11.3932 2.00000
11 -11.2211 2.00000
12 -11.1559 2.00000
13 -10.3703 2.00000
14 -10.2168 2.00000
15 -10.1076 2.00000
16 -10.0632 2.00000
17 -10.0121 2.00000
18 -9.7712 2.00000
19 -9.6760 2.00000
20 -9.6022 2.00000
21 -7.5671 2.00000
22 -7.1416 2.00000
23 -6.8266 2.00000
24 -6.5781 2.00000
25 -6.5072 2.00000
26 -6.2067 2.00000
27 -6.0085 2.00000
28 -5.7387 2.00000
29 -3.0255 1.02445
30 -0.0810 -0.00000
31 0.3642 -0.00000
32 0.8890 -0.00000
33 0.9487 -0.00000
34 1.1817 -0.00000
35 1.1975 -0.00000
36 1.4675 -0.00000
37 1.5876 -0.00000
38 1.7168 -0.00000
39 2.0102 -0.00000
40 2.2995 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4422 2.00000
3 -24.2523 2.00000
4 -24.2023 2.00000
5 -16.6834 2.00000
6 -16.1072 2.00000
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10 -11.3928 2.00000
11 -11.2227 2.00000
12 -11.1559 2.00000
13 -10.3712 2.00000
14 -10.2195 2.00000
15 -10.1024 2.00000
16 -10.0636 2.00000
17 -10.0121 2.00000
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19 -9.6757 2.00000
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21 -7.5657 2.00000
22 -7.1412 2.00000
23 -6.8253 2.00000
24 -6.5783 2.00000
25 -6.5125 2.00000
26 -6.2090 2.00000
27 -6.0089 2.00000
28 -5.7387 2.00000
29 -3.0193 0.97162
30 0.0130 -0.00000
31 0.1191 -0.00000
32 0.9054 -0.00000
33 1.1643 -0.00000
34 1.2393 -0.00000
35 1.3587 -0.00000
36 1.4517 -0.00000
37 1.5197 -0.00000
38 1.7185 -0.00000
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40 2.2313 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -24.4421 2.00000
3 -24.2523 2.00000
4 -24.2022 2.00000
5 -16.6828 2.00000
6 -16.1073 2.00000
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8 -15.8849 2.00000
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12 -11.1546 2.00000
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14 -10.2169 2.00000
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17 -10.0121 2.00000
18 -9.7708 2.00000
19 -9.6787 2.00000
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22 -7.1367 2.00000
23 -6.8267 2.00000
24 -6.5777 2.00000
25 -6.5092 2.00000
26 -6.2065 2.00000
27 -6.0073 2.00000
28 -5.7394 2.00000
29 -3.0262 1.02992
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31 0.3008 -0.00000
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33 0.8003 -0.00000
34 1.1188 -0.00000
35 1.3365 -0.00000
36 1.4592 -0.00000
37 1.5317 -0.00000
38 1.8289 -0.00000
39 2.0225 -0.00000
40 2.1472 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4421 2.00000
3 -24.2523 2.00000
4 -24.2022 2.00000
5 -16.6832 2.00000
6 -16.1074 2.00000
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8 -15.8832 2.00000
9 -12.5707 2.00000
10 -11.3931 2.00000
11 -11.2225 2.00000
12 -11.1559 2.00000
13 -10.3700 2.00000
14 -10.2181 2.00000
15 -10.1052 2.00000
16 -10.0635 2.00000
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19 -9.6755 2.00000
20 -9.6022 2.00000
21 -7.5672 2.00000
22 -7.1413 2.00000
23 -6.8268 2.00000
24 -6.5778 2.00000
25 -6.5082 2.00000
26 -6.2055 2.00000
27 -6.0087 2.00000
28 -5.7383 2.00000
29 -3.0248 1.01854
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31 0.2459 -0.00000
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35 1.4304 -0.00000
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38 1.7842 -0.00000
39 1.9541 -0.00000
40 2.1434 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2161 2.00000
2 -24.4421 2.00000
3 -24.2522 2.00000
4 -24.2022 2.00000
5 -16.6826 2.00000
6 -16.1068 2.00000
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19 -9.6785 2.00000
20 -9.6024 2.00000
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23 -6.8254 2.00000
24 -6.5783 2.00000
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26 -6.2090 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2158 2.00000
2 -24.4418 2.00000
3 -24.2519 2.00000
4 -24.2018 2.00000
5 -16.6824 2.00000
6 -16.1068 2.00000
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14 -10.2179 2.00000
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20 -9.6021 2.00000
21 -7.5694 2.00000
22 -7.1357 2.00000
23 -6.8264 2.00000
24 -6.5769 2.00000
25 -6.5092 2.00000
26 -6.2049 2.00000
27 -6.0067 2.00000
28 -5.7381 2.00000
29 -3.0251 1.02088
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31 0.4220 -0.00000
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36 1.1920 -0.00000
37 1.3707 -0.00000
38 2.0921 -0.00000
39 2.2207 -0.00000
40 2.3293 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.363 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.363 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.867 -6.836 0.012 0.103 -0.053 -0.010 -0.044 0.019
-6.836 3.816 0.032 -0.047 0.030 -0.003 0.022 -0.010
0.012 0.032 5.787 0.050 0.212 -1.898 -0.028 -0.097
0.103 -0.047 0.050 5.915 0.344 -0.029 -1.942 -0.147
-0.053 0.030 0.212 0.344 5.921 -0.097 -0.146 -1.923
-0.010 -0.003 -1.898 -0.029 -0.097 0.646 0.013 0.039
-0.044 0.022 -0.028 -1.942 -0.146 0.013 0.663 0.058
0.019 -0.010 -0.097 -0.147 -1.923 0.039 0.058 0.652
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.56069 364.14990 616.45244 -183.26510 57.18350 -75.27182
Hartree 1506.13353 1178.27851 1342.98254 -131.42395 31.09552 -65.87581
E(xc) -233.52596 -233.61080 -233.56923 -0.02038 0.09567 -0.00556
Local -2942.68147 -2172.05385 -2579.20315 309.84478 -83.06212 141.94594
n-local -115.72149 -119.70232 -117.44165 -1.41111 0.59343 -0.19364
augment 21.78832 22.75969 22.05860 0.37856 -0.36168 -0.01140
Kinetic 929.47605 943.94137 932.87419 5.84569 -5.49396 -0.54119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7228076 -3.9899648 -3.5987118 -0.0515139 0.0503504 0.0465358
in kB -5.9645979 -6.3926311 -5.7657745 -0.0825344 0.0806703 0.0745586
external PRESSURE = -6.0410012 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.202E+02 0.394E+01 -.134E+02 -.180E+02 -.281E+01 0.208E+00 -.216E+01 -.114E+01 0.536E-03 0.727E-03 0.100E-02
-.122E+03 -.196E+03 -.476E+02 0.141E+03 0.206E+03 0.737E+02 -.185E+02 -.103E+02 -.262E+02 -.105E-01 0.128E-01 0.140E-02
-.668E+01 0.174E+03 -.186E+03 0.944E+00 -.206E+03 0.192E+03 0.574E+01 0.325E+02 -.638E+01 0.654E-02 0.600E-02 0.822E-02
0.389E+02 0.168E+03 0.184E+03 -.624E+02 -.180E+03 -.205E+03 0.235E+02 0.120E+02 0.216E+02 0.134E-01 0.308E-02 0.131E-01
0.192E+03 0.962E+02 0.139E+03 -.199E+03 -.115E+03 -.169E+03 0.713E+01 0.185E+02 0.297E+02 0.420E-02 -.796E-02 -.183E-02
-.158E+01 -.161E+03 0.156E+03 0.575E+00 0.165E+03 -.161E+03 0.101E+01 -.415E+01 0.553E+01 0.474E-03 -.668E-03 -.386E-02
-.801E+02 -.802E+02 -.189E+03 0.829E+02 0.845E+02 0.193E+03 -.278E+01 -.426E+01 -.491E+01 0.538E-02 0.516E-02 -.129E-02
-.189E+03 0.101E+03 0.540E+02 0.196E+03 -.103E+03 -.541E+02 -.701E+01 0.226E+01 0.480E-01 0.339E-02 -.531E-02 0.582E-02
0.190E+03 -.542E+02 -.846E+02 -.195E+03 0.566E+02 0.886E+02 0.509E+01 -.232E+01 -.399E+01 0.591E-03 -.175E-02 -.466E-03
-.148E+02 -.764E+02 0.470E+01 0.160E+02 0.818E+02 -.353E+01 -.122E+01 -.546E+01 -.117E+01 0.232E-03 0.474E-04 -.115E-02
0.592E+02 -.262E+02 0.447E+02 -.645E+02 0.260E+02 -.464E+02 0.533E+01 0.273E+00 0.173E+01 0.713E-03 0.677E-03 -.643E-03
-.397E+02 -.656E+01 0.675E+02 0.429E+02 0.486E+01 -.717E+02 -.329E+01 0.171E+01 0.416E+01 -.899E-03 -.386E-03 0.460E-03
0.317E+02 -.550E+02 -.465E+02 -.354E+02 0.589E+02 0.480E+02 0.371E+01 -.392E+01 -.149E+01 0.155E-02 0.112E-02 -.626E-03
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-.241E+02 0.271E+02 -.690E+02 0.255E+02 -.302E+02 0.736E+02 -.132E+01 0.309E+01 -.459E+01 0.890E-03 0.110E-02 0.643E-03
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0.233E+02 -.708E+02 -.238E+02 -.224E+02 0.762E+02 0.249E+02 -.890E+00 -.538E+01 -.108E+01 0.950E-03 -.757E-03 0.137E-02
0.343E+02 0.272E+02 -.660E+02 -.346E+02 -.301E+02 0.708E+02 0.338E+00 0.281E+01 -.487E+01 -.132E-02 -.185E-02 -.455E-03
0.714E+02 -.105E+01 0.214E+02 -.764E+02 0.600E+00 -.241E+02 0.499E+01 0.431E+00 0.269E+01 -.603E-03 0.948E-03 -.930E-03
0.201E+02 0.501E+02 0.505E+01 -.202E+02 -.501E+02 -.509E+01 0.545E-01 0.494E-02 0.379E-01 -.747E-04 -.694E-03 -.542E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.348E+02 -.118E+02 0.817E-13 -.149E-12 0.178E-14 0.121E+02 0.348E+02 0.117E+02 0.272E-01 0.984E-02 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09512 6.38637 4.82938 -0.031187 -0.001789 -0.015147
5.70579 7.88456 4.53653 0.015120 -0.009055 0.007978
5.50727 6.02867 6.36916 0.003116 0.008445 0.009658
5.72339 5.24986 3.78953 0.006174 0.002232 0.002435
3.49230 6.28510 4.52680 0.016299 0.006418 0.002508
5.48233 8.65602 3.35291 0.000372 -0.003043 -0.039219
6.04190 6.92087 7.35023 0.013952 0.009880 -0.017794
7.12204 4.91437 3.79552 -0.036956 -0.012860 0.009626
2.48880 6.84646 5.37384 0.012964 0.046354 0.010077
5.72128 9.70404 3.58118 -0.002375 0.003946 0.003795
4.43314 8.59361 3.01956 0.012991 -0.004982 0.011066
6.13546 8.30952 2.53419 -0.015064 0.009347 0.011862
5.30427 7.68775 7.63776 0.002641 -0.013140 0.002584
6.94623 7.42868 6.97736 -0.027749 -0.015824 0.021909
6.29716 6.32209 8.23536 0.006680 0.001378 0.007749
7.71951 5.78303 3.47868 0.003829 0.006188 -0.002997
7.26116 4.09191 3.08237 0.013063 0.005388 -0.001287
7.44377 4.58707 4.79607 0.009339 0.002857 -0.008891
2.67954 7.91339 5.58613 -0.000059 -0.019118 -0.007517
2.42693 6.29802 6.32745 0.005491 -0.009092 0.002600
1.52574 6.76344 4.85196 -0.013089 -0.014949 -0.008019
4.83058 3.64283 4.08389 0.004446 0.001417 -0.002976
-----------------------------------------------------------------------------------
total drift: -0.009775 -0.002098 -0.001562
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0851190033 eV
energy without entropy= -116.0287339105 energy(sigma->0) = -116.06632397
d Force = 0.4955228E-04[-0.653E-05, 0.106E-03] d Energy = 0.5062448E-04-0.107E-05
d Force = 0.1039743E+00[ 0.106E+00, 0.102E+00] d Ewald = 0.1039742E+00 0.152E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 311( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6951210E-04 (-0.1292788E-02)
number of electron 57.0000078 magnetization
augmentation part 3.0680597 magnetization
free energy = -0.116085192060E+03 energy without entropy= -0.116028806921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 311( 2) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1597845E-04 (-0.2149218E-04)
number of electron 57.0000078 magnetization
augmentation part 3.0681272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
1.3167
free energy = -0.116085208039E+03 energy without entropy= -0.116028822876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 311( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1510507E-06 (-0.8918508E-06)
number of electron 57.0000078 magnetization
augmentation part 3.0681272 magnetization
free energy = -0.116085207888E+03 energy without entropy= -0.116028822723E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5854 2 -79.7876 3 -79.7544 4 -80.2347 5 -79.7034
6 -58.8748 7 -58.8772 8 -58.9848 9 -58.9031 10 -41.0959
11 -41.1368 12 -41.1429 13 -41.1259 14 -41.0896 15 -41.1360
16 -41.3538 17 -41.2382 18 -41.2039 19 -41.1854 20 -41.1088
21 -41.1697 22 -39.1759
E-fermi : -3.0223 XC(G=0): -2.5292 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -24.2516 2.00000
4 -24.2005 2.00000
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14 -10.2166 2.00000
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23 -6.8272 2.00000
24 -6.5774 2.00000
25 -6.5077 2.00000
26 -6.2070 2.00000
27 -6.0085 2.00000
28 -5.7388 2.00000
29 -3.0252 1.02443
30 -0.0811 -0.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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4 -24.2005 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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25 -6.5096 2.00000
26 -6.2052 2.00000
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39 2.2203 -0.00000
40 2.3293 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.363 38.192 -0.007 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.007 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.867 -6.836 0.013 0.102 -0.055 -0.011 -0.044 0.020
-6.836 3.816 0.031 -0.047 0.031 -0.003 0.022 -0.011
0.013 0.031 5.785 0.051 0.213 -1.897 -0.029 -0.097
0.102 -0.047 0.051 5.915 0.344 -0.029 -1.942 -0.147
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0.020 -0.011 -0.097 -0.147 -1.924 0.039 0.058 0.653
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.49787 364.05890 616.63294 -183.24555 57.25094 -75.40357
Hartree 1506.05436 1178.21165 1343.16610 -131.43258 31.08880 -65.96740
E(xc) -233.52721 -233.61146 -233.56983 -0.02024 0.09549 -0.00559
Local -2942.53852 -2171.89356 -2579.56883 309.84029 -83.11414 142.16748
n-local -115.71898 -119.70608 -117.44305 -1.41224 0.59581 -0.19549
augment 21.78744 22.75924 22.05775 0.37854 -0.36198 -0.01122
Kinetic 929.48553 943.95229 932.87332 5.84421 -5.50067 -0.53883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7119734 -3.9814955 -3.6040585 -0.0475786 0.0542444 0.0453831
in kB -5.9472397 -6.3790618 -5.7743409 -0.0762294 0.0869091 0.0727117
external PRESSURE = -6.0335475 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.202E+02 0.395E+01 -.134E+02 -.181E+02 -.282E+01 0.216E+00 -.216E+01 -.114E+01 -.100E-02 -.329E-03 -.412E-03
-.122E+03 -.196E+03 -.475E+02 0.141E+03 0.206E+03 0.736E+02 -.185E+02 -.103E+02 -.262E+02 -.788E-02 0.684E-02 -.249E-02
-.669E+01 0.174E+03 -.186E+03 0.949E+00 -.206E+03 0.192E+03 0.574E+01 0.325E+02 -.637E+01 0.179E-02 0.188E-02 0.134E-02
0.389E+02 0.168E+03 0.184E+03 -.625E+02 -.180E+03 -.206E+03 0.235E+02 0.120E+02 0.216E+02 0.372E-02 0.441E-03 0.418E-02
0.192E+03 0.962E+02 0.139E+03 -.199E+03 -.115E+03 -.169E+03 0.714E+01 0.185E+02 0.296E+02 -.336E-02 -.400E-02 -.261E-02
-.158E+01 -.161E+03 0.156E+03 0.577E+00 0.165E+03 -.161E+03 0.101E+01 -.415E+01 0.554E+01 -.575E-03 0.806E-03 -.188E-02
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0.318E+02 -.550E+02 -.465E+02 -.355E+02 0.589E+02 0.480E+02 0.371E+01 -.392E+01 -.149E+01 0.531E-03 0.596E-03 -.136E-03
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-.629E+02 -.311E+02 0.309E+02 0.660E+02 0.355E+02 -.326E+02 -.310E+01 -.441E+01 0.163E+01 0.535E-03 -.586E-03 0.226E-03
-.299E+02 0.590E+02 0.488E+02 0.306E+02 -.633E+02 -.525E+02 -.727E+00 0.432E+01 0.371E+01 0.411E-04 -.540E-03 0.510E-03
-.479E+02 0.400E+02 -.472E+02 0.496E+02 -.417E+02 0.523E+02 -.166E+01 0.173E+01 -.515E+01 0.326E-03 -.205E-03 0.815E-04
0.233E+02 -.709E+02 -.238E+02 -.224E+02 0.762E+02 0.248E+02 -.887E+00 -.538E+01 -.107E+01 0.420E-03 -.200E-03 0.639E-03
0.342E+02 0.272E+02 -.660E+02 -.346E+02 -.300E+02 0.709E+02 0.332E+00 0.280E+01 -.487E+01 -.806E-03 -.929E-03 -.535E-03
0.714E+02 -.940E+00 0.214E+02 -.764E+02 0.485E+00 -.241E+02 0.499E+01 0.442E+00 0.269E+01 0.398E-04 0.391E-03 -.404E-03
0.201E+02 0.501E+02 0.500E+01 -.202E+02 -.501E+02 -.504E+01 0.545E-01 0.515E-02 0.380E-01 -.136E-03 -.266E-03 -.471E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.348E+02 -.118E+02 -.604E-13 0.284E-13 0.131E-12 0.121E+02 0.348E+02 0.118E+02 -.227E-02 0.136E-02 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09515 6.38607 4.82916 -0.028572 0.001987 -0.010697
5.70637 7.88413 4.53652 0.014423 -0.004605 -0.000807
5.50723 6.02853 6.36910 0.001271 0.005012 0.003608
5.72313 5.24968 3.78902 0.010565 -0.000577 0.002615
3.49240 6.28538 4.52689 0.012922 0.006981 0.001928
5.48248 8.65602 3.35286 0.002798 -0.003601 -0.027815
6.04163 6.92059 7.35024 0.010061 0.006423 -0.015460
7.12205 4.91453 3.79512 -0.041675 -0.009983 0.004933
2.48889 6.84688 5.37396 0.011286 0.035005 0.005766
5.72093 9.70407 3.58186 -0.002633 0.001811 0.002067
4.43333 8.59326 3.01980 0.011005 -0.005355 0.009666
6.13570 8.31023 2.53402 -0.014303 0.008299 0.011992
5.30383 7.68692 7.63835 -0.000548 -0.010059 0.003065
6.94542 7.42885 6.97761 -0.020272 -0.011947 0.018399
6.29715 6.32149 8.23492 0.008737 0.000249 0.011996
7.71920 5.78352 3.47842 0.003670 0.005547 -0.001978
7.26148 4.09237 3.08170 0.012805 0.004936 -0.001053
7.44367 4.58710 4.79552 0.010315 0.002089 -0.005794
2.67878 7.91401 5.58469 0.000728 -0.012822 -0.006070
2.42824 6.29930 6.32821 0.004981 -0.007518 0.002022
1.52568 6.76194 4.85250 -0.012026 -0.013236 -0.005444
4.83095 3.64278 4.08539 0.004464 0.001365 -0.002939
-----------------------------------------------------------------------------------
total drift: -0.009855 -0.002548 -0.001722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0852078876 eV
energy without entropy= -116.0288227228 energy(sigma->0) = -116.06641283
d Force = 0.8616037E-04[ 0.770E-04, 0.953E-04] d Energy = 0.8888427E-04-0.272E-05
d Force =-0.2667408E-01[-0.262E-01,-0.272E-01] d Ewald =-0.2667416E-01 0.797E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000089 1 .order -0.000086 -0.000095 -0.000077
(g-gl).g = 0.586E-03 g.g = 0.597E-03 gl.gl = 0.324E-03
g(Force) = 0.597E-03 g(Stress)= 0.000E+00 ortho =-0.112E-04
gamma = 1.80803
trial = 0.16511
opt step = 0.66042 (harmonic = 0.86121) maximal distance =0.00600855
next E = -116.085368 (d E = -0.00025)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 312( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4057149E-05 (-0.1182919E-01)
number of electron 57.0000071 magnetization
augmentation part 3.0678545 magnetization
free energy = -0.116085203981E+03 energy without entropy= -0.116028818661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 312( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1616006E-03 (-0.2059906E-03)
number of electron 57.0000071 magnetization
augmentation part 3.0680263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
1.2274
free energy = -0.116085365582E+03 energy without entropy= -0.116028980222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 312( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.7874584E-05 (-0.7171878E-05)
number of electron 57.0000071 magnetization
augmentation part 3.0680263 magnetization
free energy = -0.116085357707E+03 energy without entropy= -0.116028972349E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5838 2 -79.7835 3 -79.7518 4 -80.2363 5 -79.7030
6 -58.8745 7 -58.8728 8 -58.9858 9 -58.9038 10 -41.0946
11 -41.1403 12 -41.1467 13 -41.1274 14 -41.0945 15 -41.1373
16 -41.3551 17 -41.2406 18 -41.2078 19 -41.1937 20 -41.1080
21 -41.1672 22 -39.1762
E-fermi : -3.0218 XC(G=0): -2.5309 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2122 2.00000
2 -24.4382 2.00000
3 -24.2499 2.00000
4 -24.1937 2.00000
5 -16.6838 2.00000
6 -16.1093 2.00000
7 -16.0020 2.00000
8 -15.8854 2.00000
9 -12.5689 2.00000
10 -11.3899 2.00000
11 -11.2188 2.00000
12 -11.1544 2.00000
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14 -10.2173 2.00000
15 -10.1028 2.00000
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20 -9.5995 2.00000
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35 1.2044 -0.00000
36 1.3156 -0.00000
37 1.8393 -0.00000
38 1.9294 -0.00000
39 2.0552 -0.00000
40 2.0970 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4386 2.00000
3 -24.2504 2.00000
4 -24.1941 2.00000
5 -16.6834 2.00000
6 -16.1091 2.00000
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10 -11.3894 2.00000
11 -11.2192 2.00000
12 -11.1535 2.00000
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14 -10.2179 2.00000
15 -10.1041 2.00000
16 -10.0614 2.00000
17 -10.0130 2.00000
18 -9.7709 2.00000
19 -9.6782 2.00000
20 -9.6001 2.00000
21 -7.5711 2.00000
22 -7.1378 2.00000
23 -6.8285 2.00000
24 -6.5754 2.00000
25 -6.5148 2.00000
26 -6.2106 2.00000
27 -6.0070 2.00000
28 -5.7404 2.00000
29 -3.0200 0.98442
30 0.0055 -0.00000
31 0.2431 -0.00000
32 0.8109 -0.00000
33 1.0789 -0.00000
34 1.3351 -0.00000
35 1.3967 -0.00000
36 1.4389 -0.00000
37 1.6053 -0.00000
38 1.6272 -0.00000
39 1.8841 -0.00000
40 2.0566 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4386 2.00000
3 -24.2503 2.00000
4 -24.1942 2.00000
5 -16.6840 2.00000
6 -16.1097 2.00000
7 -16.0023 2.00000
8 -15.8855 2.00000
9 -12.5693 2.00000
10 -11.3906 2.00000
11 -11.2191 2.00000
12 -11.1547 2.00000
13 -10.3710 2.00000
14 -10.2165 2.00000
15 -10.1059 2.00000
16 -10.0629 2.00000
17 -10.0127 2.00000
18 -9.7719 2.00000
19 -9.6754 2.00000
20 -9.6001 2.00000
21 -7.5695 2.00000
22 -7.1431 2.00000
23 -6.8297 2.00000
24 -6.5750 2.00000
25 -6.5089 2.00000
26 -6.2076 2.00000
27 -6.0084 2.00000
28 -5.7392 2.00000
29 -3.0247 1.02439
30 -0.0808 -0.00000
31 0.3612 -0.00000
32 0.8888 -0.00000
33 0.9482 -0.00000
34 1.1801 -0.00000
35 1.1975 -0.00000
36 1.4672 -0.00000
37 1.5850 -0.00000
38 1.7153 -0.00000
39 2.0067 -0.00000
40 2.2993 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4386 2.00000
3 -24.2503 2.00000
4 -24.1942 2.00000
5 -16.6839 2.00000
6 -16.1092 2.00000
7 -16.0028 2.00000
8 -15.8856 2.00000
9 -12.5687 2.00000
10 -11.3902 2.00000
11 -11.2207 2.00000
12 -11.1547 2.00000
13 -10.3718 2.00000
14 -10.2192 2.00000
15 -10.1009 2.00000
16 -10.0634 2.00000
17 -10.0127 2.00000
18 -9.7715 2.00000
19 -9.6751 2.00000
20 -9.6002 2.00000
21 -7.5681 2.00000
22 -7.1427 2.00000
23 -6.8284 2.00000
24 -6.5752 2.00000
25 -6.5142 2.00000
26 -6.2098 2.00000
27 -6.0087 2.00000
28 -5.7392 2.00000
29 -3.0185 0.97171
30 0.0137 -0.00000
31 0.1169 -0.00000
32 0.9049 -0.00000
33 1.1633 -0.00000
34 1.2387 -0.00000
35 1.3564 -0.00000
36 1.4507 -0.00000
37 1.5202 -0.00000
38 1.7158 -0.00000
39 1.7783 -0.00000
40 2.2306 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4386 2.00000
3 -24.2504 2.00000
4 -24.1941 2.00000
5 -16.6833 2.00000
6 -16.1093 2.00000
7 -16.0023 2.00000
8 -15.8872 2.00000
9 -12.5683 2.00000
10 -11.3897 2.00000
11 -11.2190 2.00000
12 -11.1534 2.00000
13 -10.3726 2.00000
14 -10.2166 2.00000
15 -10.1066 2.00000
16 -10.0614 2.00000
17 -10.0128 2.00000
18 -9.7715 2.00000
19 -9.6782 2.00000
20 -9.6002 2.00000
21 -7.5723 2.00000
22 -7.1382 2.00000
23 -6.8299 2.00000
24 -6.5746 2.00000
25 -6.5109 2.00000
26 -6.2074 2.00000
27 -6.0072 2.00000
28 -5.7399 2.00000
29 -3.0253 1.02983
30 0.1801 -0.00000
31 0.2999 -0.00000
32 0.5935 -0.00000
33 0.7980 -0.00000
34 1.1181 -0.00000
35 1.3362 -0.00000
36 1.4599 -0.00000
37 1.5298 -0.00000
38 1.8268 -0.00000
39 2.0199 -0.00000
40 2.1445 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4385 2.00000
3 -24.2504 2.00000
4 -24.1942 2.00000
5 -16.6837 2.00000
6 -16.1094 2.00000
7 -16.0028 2.00000
8 -15.8855 2.00000
9 -12.5687 2.00000
10 -11.3905 2.00000
11 -11.2205 2.00000
12 -11.1547 2.00000
13 -10.3707 2.00000
14 -10.2178 2.00000
15 -10.1036 2.00000
16 -10.0632 2.00000
17 -10.0127 2.00000
18 -9.7723 2.00000
19 -9.6749 2.00000
20 -9.6001 2.00000
21 -7.5697 2.00000
22 -7.1427 2.00000
23 -6.8300 2.00000
24 -6.5746 2.00000
25 -6.5099 2.00000
26 -6.2064 2.00000
27 -6.0085 2.00000
28 -5.7388 2.00000
29 -3.0240 1.01842
30 0.1466 -0.00000
31 0.2446 -0.00000
32 0.6221 -0.00000
33 0.7167 -0.00000
34 1.1024 -0.00000
35 1.4296 -0.00000
36 1.5176 -0.00000
37 1.7387 -0.00000
38 1.7824 -0.00000
39 1.9528 -0.00000
40 2.1420 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2126 2.00000
2 -24.4385 2.00000
3 -24.2503 2.00000
4 -24.1942 2.00000
5 -16.6831 2.00000
6 -16.1088 2.00000
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10 -11.3891 2.00000
11 -11.2207 2.00000
12 -11.1536 2.00000
13 -10.3733 2.00000
14 -10.2191 2.00000
15 -10.1018 2.00000
16 -10.0620 2.00000
17 -10.0127 2.00000
18 -9.7711 2.00000
19 -9.6779 2.00000
20 -9.6002 2.00000
21 -7.5708 2.00000
22 -7.1375 2.00000
23 -6.8286 2.00000
24 -6.5752 2.00000
25 -6.5158 2.00000
26 -6.2099 2.00000
27 -6.0073 2.00000
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35 1.4098 -0.00000
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37 1.7158 -0.00000
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39 1.9977 -0.00000
40 2.1738 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2123 2.00000
2 -24.4382 2.00000
3 -24.2500 2.00000
4 -24.1938 2.00000
5 -16.6829 2.00000
6 -16.1088 2.00000
7 -16.0026 2.00000
8 -15.8870 2.00000
9 -12.5675 2.00000
10 -11.3891 2.00000
11 -11.2201 2.00000
12 -11.1532 2.00000
13 -10.3719 2.00000
14 -10.2176 2.00000
15 -10.1038 2.00000
16 -10.0616 2.00000
17 -10.0123 2.00000
18 -9.7714 2.00000
19 -9.6773 2.00000
20 -9.5999 2.00000
21 -7.5718 2.00000
22 -7.1372 2.00000
23 -6.8296 2.00000
24 -6.5737 2.00000
25 -6.5109 2.00000
26 -6.2058 2.00000
27 -6.0065 2.00000
28 -5.7386 2.00000
29 -3.0243 1.02075
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31 0.4222 -0.00000
32 0.5141 -0.00000
33 0.6989 -0.00000
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36 1.1901 -0.00000
37 1.3637 -0.00000
38 2.0894 -0.00000
39 2.2196 -0.00000
40 2.3299 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.363 38.192 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.868 -6.837 0.013 0.099 -0.060 -0.011 -0.042 0.022
-6.837 3.816 0.031 -0.045 0.034 -0.003 0.021 -0.012
0.013 0.031 5.782 0.055 0.213 -1.896 -0.030 -0.097
0.099 -0.045 0.055 5.914 0.342 -0.030 -1.942 -0.146
-0.060 0.034 0.213 0.342 5.929 -0.097 -0.146 -1.927
-0.011 -0.003 -1.896 -0.030 -0.097 0.645 0.013 0.039
-0.042 0.021 -0.030 -1.942 -0.146 0.013 0.662 0.058
0.022 -0.012 -0.097 -0.146 -1.927 0.039 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.30507 363.78415 617.17438 -183.18797 57.45253 -75.79920
Hartree 1505.82597 1178.01193 1343.73571 -131.46241 31.07324 -66.25525
E(xc) -233.53116 -233.61378 -233.57210 -0.01989 0.09518 -0.00576
Local -2942.10678 -2171.40834 -2580.68722 309.82889 -83.27113 142.84396
n-local -115.70744 -119.71299 -117.44236 -1.41696 0.60170 -0.19939
augment 21.78587 22.75847 22.05560 0.37869 -0.36277 -0.01073
Kinetic 929.51929 943.98226 932.87256 5.83966 -5.51865 -0.53156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6616464 -3.9507709 -3.6159047 -0.0399943 0.0701058 0.0420660
in kB -5.8666068 -6.3298355 -5.7933206 -0.0640780 0.1123219 0.0673972
external PRESSURE = -5.9965876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.204E+02 0.397E+01 -.134E+02 -.182E+02 -.285E+01 0.240E+00 -.218E+01 -.112E+01 -.441E-02 -.657E-03 -.132E-02
-.123E+03 -.196E+03 -.473E+02 0.141E+03 0.206E+03 0.734E+02 -.185E+02 -.103E+02 -.261E+02 -.309E-01 0.258E-01 -.839E-02
-.672E+01 0.174E+03 -.186E+03 0.965E+00 -.207E+03 0.192E+03 0.574E+01 0.325E+02 -.635E+01 0.426E-02 0.804E-02 0.492E-02
0.391E+02 0.168E+03 0.184E+03 -.626E+02 -.181E+03 -.206E+03 0.235E+02 0.121E+02 0.216E+02 0.120E-01 0.336E-02 0.182E-01
0.193E+03 0.960E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.718E+01 0.185E+02 0.296E+02 -.117E-01 -.137E-01 -.864E-02
-.159E+01 -.161E+03 0.156E+03 0.584E+00 0.165E+03 -.161E+03 0.102E+01 -.415E+01 0.554E+01 -.295E-02 0.160E-02 -.597E-02
-.800E+02 -.802E+02 -.189E+03 0.828E+02 0.845E+02 0.194E+03 -.279E+01 -.427E+01 -.490E+01 0.484E-02 0.606E-02 -.830E-05
-.189E+03 0.101E+03 0.541E+02 0.196E+03 -.103E+03 -.541E+02 -.701E+01 0.226E+01 0.337E-01 0.567E-02 -.759E-02 0.673E-02
0.190E+03 -.543E+02 -.847E+02 -.195E+03 0.567E+02 0.887E+02 0.508E+01 -.235E+01 -.400E+01 -.276E-02 -.737E-02 -.289E-02
-.147E+02 -.764E+02 0.455E+01 0.159E+02 0.818E+02 -.336E+01 -.121E+01 -.545E+01 -.118E+01 -.239E-03 0.253E-03 -.220E-02
0.592E+02 -.262E+02 0.447E+02 -.645E+02 0.259E+02 -.464E+02 0.534E+01 0.280E+00 0.173E+01 -.358E-03 0.111E-02 -.123E-02
-.397E+02 -.670E+01 0.675E+02 0.430E+02 0.500E+01 -.717E+02 -.330E+01 0.170E+01 0.417E+01 -.129E-02 -.652E-03 -.292E-03
0.318E+02 -.549E+02 -.466E+02 -.356E+02 0.588E+02 0.481E+02 0.372E+01 -.391E+01 -.151E+01 0.154E-02 0.200E-02 -.846E-03
-.670E+02 -.397E+02 -.124E+02 0.716E+02 0.424E+02 0.105E+02 -.461E+01 -.265E+01 0.189E+01 0.121E-02 -.950E-04 0.533E-03
-.242E+02 0.272E+02 -.690E+02 0.256E+02 -.303E+02 0.736E+02 -.133E+01 0.311E+01 -.459E+01 0.934E-03 0.172E-02 0.979E-03
-.629E+02 -.312E+02 0.309E+02 0.660E+02 0.356E+02 -.325E+02 -.309E+01 -.441E+01 0.163E+01 0.172E-02 -.154E-02 0.985E-03
-.299E+02 0.590E+02 0.489E+02 0.306E+02 -.633E+02 -.526E+02 -.732E+00 0.432E+01 0.372E+01 -.171E-04 -.184E-02 0.197E-02
-.479E+02 0.400E+02 -.471E+02 0.496E+02 -.418E+02 0.523E+02 -.166E+01 0.174E+01 -.515E+01 0.829E-03 -.708E-03 0.388E-03
0.234E+02 -.710E+02 -.235E+02 -.226E+02 0.764E+02 0.245E+02 -.878E+00 -.540E+01 -.105E+01 0.107E-02 -.635E-03 0.193E-02
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0.714E+02 -.622E+00 0.213E+02 -.764E+02 0.141E+00 -.240E+02 0.498E+01 0.472E+00 0.268E+01 0.327E-03 0.140E-02 -.102E-02
0.201E+02 0.502E+02 0.488E+01 -.201E+02 -.502E+02 -.492E+01 0.546E-01 0.584E-02 0.383E-01 -.670E-03 -.727E-03 -.100E-02
-----------------------------------------------------------------------------------------------
-.121E+02 -.347E+02 -.118E+02 -.426E-13 0.782E-13 0.355E-13 0.121E+02 0.347E+02 0.118E+02 -.236E-01 0.131E-01 0.935E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09524 6.38520 4.82850 -0.019541 0.014009 0.001947
5.70811 7.88282 4.53651 0.008932 0.008851 -0.026139
5.50713 6.02812 6.36891 -0.004871 -0.003417 -0.017540
5.72235 5.24915 3.78748 0.025827 -0.005691 0.008728
3.49272 6.28622 4.52715 0.001233 0.006451 -0.001442
5.48292 8.65604 3.35271 0.009913 -0.003152 0.008162
6.04082 6.91978 7.35027 -0.004549 -0.006064 -0.005984
7.12211 4.91502 3.79391 -0.053421 -0.000680 -0.010500
2.48918 6.84813 5.37434 0.005724 -0.000005 -0.007032
5.71988 9.70417 3.58390 -0.003104 -0.004562 -0.002798
4.43392 8.59221 3.02051 0.003068 -0.006576 0.005257
6.13641 8.31237 2.53351 -0.009943 0.004124 0.009857
5.30253 7.68441 7.64010 -0.010348 -0.001161 0.004515
6.94301 7.42937 6.97838 0.004336 0.000334 0.007136
6.29711 6.31967 8.23362 0.014513 -0.003079 0.023496
7.71829 5.78498 3.47764 0.002091 0.001996 0.001421
7.26241 4.09375 3.07969 0.012061 0.003302 -0.000819
7.44339 4.58718 4.79385 0.014039 -0.000634 0.004512
2.67648 7.91587 5.58036 0.003060 0.006001 -0.001548
2.43217 6.30314 6.33048 0.003606 -0.002277 -0.001149
1.52549 6.75743 4.85415 -0.006923 -0.008371 0.003291
4.83207 3.64262 4.08990 0.004298 0.000603 -0.003372
-----------------------------------------------------------------------------------
total drift: -0.014742 0.002688 0.000065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0853577075 eV
energy without entropy= -116.0289723490 energy(sigma->0) = -116.06656259
d Force = 0.1368698E-03[ 0.427E-04, 0.231E-03] d Energy = 0.1498199E-03-0.130E-04
d Force =-0.7388386E-01[-0.693E-01,-0.785E-01] d Ewald =-0.7388422E-01 0.369E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 313( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3230257E-05 (-0.5814053E-03)
number of electron 57.0000070 magnetization
augmentation part 3.0678356 magnetization
free energy = -0.116085362352E+03 energy without entropy= -0.116028976983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 313( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.5212438E-05 (-0.8942670E-05)
number of electron 57.0000070 magnetization
augmentation part 3.0678356 magnetization
free energy = -0.116085367564E+03 energy without entropy= -0.116028982187E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5828 2 -79.7808 3 -79.7507 4 -80.2350 5 -79.7046
6 -58.8749 7 -58.8730 8 -58.9863 9 -58.9038 10 -41.0945
11 -41.1421 12 -41.1480 13 -41.1271 14 -41.0964 15 -41.1363
16 -41.3547 17 -41.2409 18 -41.2104 19 -41.1944 20 -41.1084
21 -41.1671 22 -39.1755
E-fermi : -3.0213 XC(G=0): -2.5319 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2116 2.00000
2 -24.4375 2.00000
3 -24.2504 2.00000
4 -24.1921 2.00000
5 -16.6840 2.00000
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23 -6.8300 2.00000
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25 -6.5087 2.00000
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28 -5.7392 2.00000
29 -3.0242 1.02439
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2116 2.00000
2 -24.4375 2.00000
3 -24.2504 2.00000
4 -24.1921 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2505 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2116 2.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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3 -24.2504 2.00000
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band No. band energies occupation
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39 2.2197 -0.00000
40 2.3299 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.363 38.192 -0.008 -0.004 0.001 -0.014 -0.007 0.002
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.002 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.870 -6.838 0.019 0.100 -0.067 -0.013 -0.042 0.025
-6.838 3.817 0.027 -0.046 0.038 -0.001 0.021 -0.014
0.019 0.027 5.779 0.053 0.215 -1.894 -0.029 -0.098
0.100 -0.046 0.053 5.912 0.343 -0.030 -1.941 -0.146
-0.067 0.038 0.215 0.343 5.933 -0.098 -0.146 -1.928
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0.025 -0.014 -0.098 -0.146 -1.928 0.040 0.058 0.654
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.26050 363.72158 617.29697 -183.17515 57.49803 -75.88886
Hartree 1505.77086 1177.95400 1343.84812 -131.46832 31.06744 -66.31581
E(xc) -233.53225 -233.61453 -233.57278 -0.01980 0.09500 -0.00579
Local -2942.01055 -2171.29044 -2580.92764 309.82611 -83.30368 142.99261
n-local -115.70567 -119.71494 -117.44272 -1.41821 0.60342 -0.20087
augment 21.78443 22.75730 22.05400 0.37877 -0.36302 -0.01046
Kinetic 929.52138 943.98752 932.86730 5.84018 -5.52252 -0.52872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6637651 -3.9519889 -3.6292229 -0.0364201 0.0746614 0.0421055
in kB -5.8700014 -6.3317870 -5.8146587 -0.0583514 0.1196207 0.0674605
external PRESSURE = -6.0054824 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.204E+02 0.398E+01 -.134E+02 -.182E+02 -.285E+01 0.243E+00 -.218E+01 -.112E+01 -.304E-03 -.868E-03 -.140E-02
-.123E+03 -.195E+03 -.472E+02 0.141E+03 0.206E+03 0.733E+02 -.185E+02 -.103E+02 -.261E+02 -.137E-01 0.109E-01 -.366E-02
-.672E+01 0.174E+03 -.186E+03 0.969E+00 -.207E+03 0.192E+03 0.574E+01 0.325E+02 -.635E+01 -.748E-03 0.239E-03 -.244E-02
0.391E+02 0.169E+03 0.184E+03 -.626E+02 -.181E+03 -.206E+03 0.235E+02 0.121E+02 0.216E+02 0.229E-02 0.462E-03 0.488E-02
0.193E+03 0.959E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.719E+01 0.185E+02 0.296E+02 -.379E-02 -.476E-02 -.346E-02
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-.147E+02 -.764E+02 0.452E+01 0.159E+02 0.818E+02 -.333E+01 -.121E+01 -.545E+01 -.119E+01 -.114E-03 0.333E-03 -.923E-03
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0.318E+02 -.549E+02 -.466E+02 -.356E+02 0.588E+02 0.481E+02 0.372E+01 -.391E+01 -.151E+01 0.144E-03 0.155E-02 -.122E-03
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-.299E+02 0.589E+02 0.489E+02 0.307E+02 -.633E+02 -.526E+02 -.733E+00 0.432E+01 0.372E+01 -.114E-03 -.950E-03 0.634E-03
-.479E+02 0.400E+02 -.471E+02 0.496E+02 -.418E+02 0.523E+02 -.166E+01 0.174E+01 -.515E+01 0.426E-03 -.427E-03 0.267E-03
0.235E+02 -.710E+02 -.234E+02 -.226E+02 0.764E+02 0.245E+02 -.875E+00 -.541E+01 -.105E+01 0.460E-03 -.183E-03 0.974E-03
0.341E+02 0.270E+02 -.661E+02 -.344E+02 -.297E+02 0.710E+02 0.309E+00 0.279E+01 -.488E+01 -.143E-02 -.127E-02 -.733E-03
0.714E+02 -.549E+00 0.213E+02 -.764E+02 0.627E-01 -.240E+02 0.498E+01 0.479E+00 0.268E+01 -.633E-04 0.769E-03 -.540E-03
0.201E+02 0.502E+02 0.485E+01 -.201E+02 -.502E+02 -.489E+01 0.545E-01 0.597E-02 0.382E-01 -.282E-03 -.142E-03 -.755E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.347E+02 -.118E+02 -.959E-13 -.853E-13 0.577E-13 0.121E+02 0.347E+02 0.118E+02 -.182E-01 0.397E-02 -.610E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09527 6.38500 4.82835 -0.016535 0.017248 0.005402
5.70851 7.88252 4.53651 0.010633 0.010743 -0.033228
5.50710 6.02803 6.36887 -0.006283 -0.005768 -0.020558
5.72217 5.24902 3.78714 0.026061 -0.009049 0.007333
3.49279 6.28641 4.52720 -0.001707 0.007305 0.000440
5.48301 8.65605 3.35267 0.011719 -0.003377 0.016353
6.04064 6.91959 7.35027 -0.007763 -0.009460 -0.004792
7.12212 4.91513 3.79364 -0.056038 0.000808 -0.012842
2.48924 6.84841 5.37442 0.004026 -0.008426 -0.010155
5.71964 9.70419 3.58436 -0.003313 -0.006336 -0.004402
4.43405 8.59198 3.02068 0.001723 -0.006335 0.004137
6.13658 8.31285 2.53340 -0.009437 0.003689 0.009763
5.30223 7.68385 7.64049 -0.012324 0.000914 0.004598
6.94246 7.42949 6.97856 0.009567 0.003085 0.004617
6.29710 6.31926 8.23332 0.015624 -0.003190 0.025948
7.71808 5.78532 3.47747 0.001870 0.001227 0.002368
7.26262 4.09407 3.07924 0.011834 0.003353 -0.000219
7.44332 4.58720 4.79347 0.014591 -0.000771 0.006154
2.67596 7.91628 5.57938 0.003677 0.010932 -0.000421
2.43305 6.30401 6.33100 0.003016 -0.000847 -0.002481
1.52545 6.75641 4.85452 -0.005243 -0.006560 0.005295
4.83232 3.64258 4.09092 0.004301 0.000814 -0.003313
-----------------------------------------------------------------------------------
total drift: -0.015232 -0.003715 0.000734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0853675642 eV
energy without entropy= -116.0289821866 energy(sigma->0) = -116.06657244
d Force = 0.5759192E-05[ 0.186E-05, 0.966E-05] d Energy = 0.9856765E-05-0.410E-05
d Force =-0.1545056E-01[-0.152E-01,-0.157E-01] d Ewald =-0.1545052E-01-0.441E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 314( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9051391E-04 (-0.2186553E-02)
number of electron 57.0000068 magnetization
augmentation part 3.0679917 magnetization
free energy = -0.116085452866E+03 energy without entropy= -0.116029067769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 314( 2) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3255602E-04 (-0.4052765E-04)
number of electron 57.0000068 magnetization
augmentation part 3.0682531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
1.2222
free energy = -0.116085485422E+03 energy without entropy= -0.116029100321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 314( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2689173E-05 (-0.1059021E-05)
number of electron 57.0000068 magnetization
augmentation part 3.0682531 magnetization
free energy = -0.116085482733E+03 energy without entropy= -0.116029097646E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5840 2 -79.7810 3 -79.7515 4 -80.2356 5 -79.7068
6 -58.8737 7 -58.8720 8 -58.9849 9 -58.9051 10 -41.0946
11 -41.1411 12 -41.1494 13 -41.1261 14 -41.0965 15 -41.1332
16 -41.3488 17 -41.2401 18 -41.2050 19 -41.1946 20 -41.1081
21 -41.1665 22 -39.1755
E-fermi : -3.0209 XC(G=0): -2.5313 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4410 2.00000
3 -24.2527 2.00000
4 -24.1928 2.00000
5 -16.6835 2.00000
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8 -15.8849 2.00000
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12 -11.1560 2.00000
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40 2.0974 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4414 2.00000
3 -24.2531 2.00000
4 -24.1933 2.00000
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25 -6.5132 2.00000
26 -6.2101 2.00000
27 -6.0074 2.00000
28 -5.7413 2.00000
29 -3.0191 0.98432
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31 0.2422 -0.00000
32 0.8119 -0.00000
33 1.0796 -0.00000
34 1.3358 -0.00000
35 1.3979 -0.00000
36 1.4390 -0.00000
37 1.6045 -0.00000
38 1.6270 -0.00000
39 1.8831 -0.00000
40 2.0567 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2141 2.00000
2 -24.4414 2.00000
3 -24.2531 2.00000
4 -24.1934 2.00000
5 -16.6837 2.00000
6 -16.1086 2.00000
7 -16.0018 2.00000
8 -15.8850 2.00000
9 -12.5701 2.00000
10 -11.3910 2.00000
11 -11.2195 2.00000
12 -11.1563 2.00000
13 -10.3710 2.00000
14 -10.2171 2.00000
15 -10.1058 2.00000
16 -10.0632 2.00000
17 -10.0133 2.00000
18 -9.7727 2.00000
19 -9.6768 2.00000
20 -9.5989 2.00000
21 -7.5664 2.00000
22 -7.1433 2.00000
23 -6.8279 2.00000
24 -6.5735 2.00000
25 -6.5072 2.00000
26 -6.2071 2.00000
27 -6.0088 2.00000
28 -5.7401 2.00000
29 -3.0238 1.02451
30 -0.0806 -0.00000
31 0.3618 -0.00000
32 0.8897 -0.00000
33 0.9489 -0.00000
34 1.1802 -0.00000
35 1.1978 -0.00000
36 1.4674 -0.00000
37 1.5842 -0.00000
38 1.7148 -0.00000
39 2.0068 -0.00000
40 2.3000 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2141 2.00000
2 -24.4414 2.00000
3 -24.2531 2.00000
4 -24.1934 2.00000
5 -16.6836 2.00000
6 -16.1081 2.00000
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8 -15.8851 2.00000
9 -12.5695 2.00000
10 -11.3905 2.00000
11 -11.2211 2.00000
12 -11.1563 2.00000
13 -10.3718 2.00000
14 -10.2197 2.00000
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16 -10.0637 2.00000
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19 -9.6765 2.00000
20 -9.5990 2.00000
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22 -7.1429 2.00000
23 -6.8266 2.00000
24 -6.5738 2.00000
25 -6.5125 2.00000
26 -6.2093 2.00000
27 -6.0092 2.00000
28 -5.7401 2.00000
29 -3.0175 0.97161
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36 1.4511 -0.00000
37 1.5211 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2140 2.00000
2 -24.4414 2.00000
3 -24.2531 2.00000
4 -24.1933 2.00000
5 -16.6830 2.00000
6 -16.1082 2.00000
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24 -6.5732 2.00000
25 -6.5092 2.00000
26 -6.2069 2.00000
27 -6.0075 2.00000
28 -5.7408 2.00000
29 -3.0244 1.02993
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33 0.7979 -0.00000
34 1.1179 -0.00000
35 1.3366 -0.00000
36 1.4605 -0.00000
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38 1.8264 -0.00000
39 2.0193 -0.00000
40 2.1454 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2140 2.00000
2 -24.4413 2.00000
3 -24.2531 2.00000
4 -24.1933 2.00000
5 -16.6834 2.00000
6 -16.1083 2.00000
7 -16.0024 2.00000
8 -15.8850 2.00000
9 -12.5695 2.00000
10 -11.3909 2.00000
11 -11.2209 2.00000
12 -11.1563 2.00000
13 -10.3707 2.00000
14 -10.2184 2.00000
15 -10.1034 2.00000
16 -10.0636 2.00000
17 -10.0133 2.00000
18 -9.7730 2.00000
19 -9.6763 2.00000
20 -9.5989 2.00000
21 -7.5665 2.00000
22 -7.1429 2.00000
23 -6.8282 2.00000
24 -6.5732 2.00000
25 -6.5082 2.00000
26 -6.2059 2.00000
27 -6.0089 2.00000
28 -5.7398 2.00000
29 -3.0231 1.01852
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31 0.2446 -0.00000
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38 1.7816 -0.00000
39 1.9528 -0.00000
40 2.1413 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2141 2.00000
2 -24.4414 2.00000
3 -24.2531 2.00000
4 -24.1933 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2137 2.00000
2 -24.4411 2.00000
3 -24.2527 2.00000
4 -24.1930 2.00000
5 -16.6826 2.00000
6 -16.1077 2.00000
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14 -10.2182 2.00000
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20 -9.5987 2.00000
21 -7.5687 2.00000
22 -7.1373 2.00000
23 -6.8278 2.00000
24 -6.5723 2.00000
25 -6.5092 2.00000
26 -6.2053 2.00000
27 -6.0069 2.00000
28 -5.7395 2.00000
29 -3.0234 1.02084
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35 0.9761 -0.00000
36 1.1903 -0.00000
37 1.3614 -0.00000
38 2.0893 -0.00000
39 2.2203 -0.00000
40 2.3308 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.607 27.363 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.363 38.192 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.108 0.002 0.003 15.136
total augmentation occupancy for first ion, spin component: 1
12.868 -6.837 0.016 0.102 -0.069 -0.012 -0.044 0.026
-6.837 3.816 0.029 -0.047 0.039 -0.002 0.022 -0.014
0.016 0.029 5.775 0.052 0.214 -1.893 -0.029 -0.098
0.102 -0.047 0.052 5.912 0.344 -0.029 -1.941 -0.147
-0.069 0.039 0.214 0.344 5.936 -0.097 -0.146 -1.930
-0.012 -0.002 -1.893 -0.029 -0.097 0.644 0.013 0.039
-0.044 0.022 -0.029 -1.941 -0.146 0.013 0.662 0.058
0.026 -0.014 -0.098 -0.147 -1.930 0.039 0.058 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.50382 363.63110 617.41661 -183.31557 57.36865 -76.14199
Hartree 1505.73288 1178.03766 1344.00527 -131.53015 30.97990 -66.51623
E(xc) -233.53463 -233.61698 -233.57557 -0.02024 0.09489 -0.00621
Local -2942.16537 -2171.30152 -2581.21816 310.01135 -83.08101 143.43812
n-local -115.70891 -119.73014 -117.45229 -1.41502 0.59717 -0.19892
augment 21.78520 22.75983 22.05648 0.37906 -0.36222 -0.00999
Kinetic 929.51449 944.00631 932.88417 5.84442 -5.52416 -0.52488
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6249807 -3.9661994 -3.6359616 -0.0461573 0.0732214 0.0399010
in kB -5.8078619 -6.3545548 -5.8254552 -0.0739521 0.1173136 0.0639285
external PRESSURE = -5.9959573 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.205E+02 0.404E+01 -.134E+02 -.183E+02 -.290E+01 0.269E+00 -.218E+01 -.114E+01 -.305E-02 0.426E-03 -.116E-02
-.123E+03 -.195E+03 -.473E+02 0.142E+03 0.206E+03 0.733E+02 -.186E+02 -.102E+02 -.261E+02 -.185E-01 0.488E-02 0.872E-02
-.676E+01 0.174E+03 -.186E+03 0.102E+01 -.207E+03 0.192E+03 0.574E+01 0.325E+02 -.634E+01 0.227E-03 0.648E-02 0.670E-02
0.393E+02 0.168E+03 0.184E+03 -.629E+02 -.181E+03 -.206E+03 0.236E+02 0.120E+02 0.216E+02 -.869E-02 0.846E-02 0.797E-02
0.193E+03 0.959E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.720E+01 0.185E+02 0.296E+02 -.418E-02 -.738E-02 -.428E-02
-.156E+01 -.161E+03 0.155E+03 0.553E+00 0.165E+03 -.161E+03 0.101E+01 -.415E+01 0.554E+01 -.351E-02 -.689E-03 -.129E-02
-.799E+02 -.802E+02 -.189E+03 0.827E+02 0.844E+02 0.194E+03 -.279E+01 -.427E+01 -.490E+01 0.128E-02 0.312E-02 -.119E-03
-.189E+03 0.101E+03 0.541E+02 0.196E+03 -.103E+03 -.542E+02 -.700E+01 0.226E+01 0.361E-01 0.148E-02 -.169E-02 0.370E-02
0.190E+03 -.544E+02 -.847E+02 -.195E+03 0.568E+02 0.887E+02 0.508E+01 -.236E+01 -.400E+01 -.151E-03 -.238E-02 -.790E-03
-.146E+02 -.764E+02 0.448E+01 0.158E+02 0.818E+02 -.330E+01 -.121E+01 -.545E+01 -.119E+01 -.302E-03 0.521E-04 -.621E-03
0.592E+02 -.262E+02 0.446E+02 -.645E+02 0.259E+02 -.464E+02 0.534E+01 0.284E+00 0.173E+01 -.424E-03 0.110E-03 -.240E-03
-.397E+02 -.676E+01 0.676E+02 0.430E+02 0.507E+01 -.717E+02 -.330E+01 0.170E+01 0.417E+01 -.732E-03 -.607E-03 -.188E-03
0.319E+02 -.548E+02 -.466E+02 -.356E+02 0.587E+02 0.482E+02 0.372E+01 -.391E+01 -.151E+01 0.809E-03 0.785E-03 -.652E-03
-.670E+02 -.398E+02 -.124E+02 0.716E+02 0.424E+02 0.105E+02 -.461E+01 -.266E+01 0.189E+01 -.398E-04 0.702E-05 0.324E-03
-.243E+02 0.273E+02 -.690E+02 0.256E+02 -.304E+02 0.736E+02 -.133E+01 0.311E+01 -.458E+01 0.568E-04 0.114E-02 -.700E-04
-.629E+02 -.312E+02 0.309E+02 0.660E+02 0.356E+02 -.325E+02 -.309E+01 -.441E+01 0.162E+01 0.418E-03 -.722E-03 0.598E-03
-.300E+02 0.589E+02 0.489E+02 0.307E+02 -.632E+02 -.526E+02 -.741E+00 0.431E+01 0.372E+01 -.245E-03 -.657E-03 0.784E-03
-.479E+02 0.400E+02 -.471E+02 0.496E+02 -.418E+02 0.523E+02 -.167E+01 0.174E+01 -.515E+01 0.280E-04 0.935E-04 -.626E-04
0.235E+02 -.710E+02 -.233E+02 -.226E+02 0.764E+02 0.244E+02 -.871E+00 -.541E+01 -.104E+01 0.684E-03 -.934E-03 0.804E-03
0.340E+02 0.269E+02 -.662E+02 -.343E+02 -.297E+02 0.711E+02 0.302E+00 0.278E+01 -.488E+01 -.918E-03 -.917E-03 -.111E-02
0.714E+02 -.427E+00 0.212E+02 -.764E+02 -.688E-01 -.239E+02 0.498E+01 0.490E+00 0.268E+01 0.814E-03 0.708E-03 -.313E-03
0.201E+02 0.502E+02 0.481E+01 -.201E+02 -.502E+02 -.485E+01 0.545E-01 0.629E-02 0.383E-01 -.576E-03 0.394E-03 -.601E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.347E+02 -.118E+02 0.249E-13 -.142E-13 -.622E-13 0.121E+02 0.347E+02 0.118E+02 -.355E-01 0.107E-01 0.181E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09507 6.38490 4.82818 -0.001104 0.017690 -0.001299
5.70931 7.88218 4.53604 0.008846 0.001677 -0.025817
5.50698 6.02779 6.36851 -0.005206 -0.006071 -0.018093
5.72224 5.24869 3.78665 0.004628 0.001053 0.013918
3.49288 6.28683 4.52731 -0.005429 0.005334 -0.006517
5.48334 8.65601 3.35284 0.002988 0.000819 0.016415
6.04022 6.91915 7.35021 -0.008903 -0.014181 0.005258
7.12136 4.91533 3.79300 -0.021679 0.004931 -0.005698
2.48940 6.84877 5.37442 -0.001890 -0.010663 -0.007523
5.71920 9.70414 3.58508 -0.002441 -0.004204 -0.004771
4.43430 8.59149 3.02100 0.002643 -0.005727 0.003506
6.13672 8.31372 2.53334 -0.004664 0.001738 0.004980
5.30156 7.68291 7.64122 -0.013586 -0.000066 0.003637
6.94167 7.42973 6.97891 0.012685 0.004602 0.001214
6.29730 6.31852 8.23318 0.013335 -0.001208 0.020188
7.71776 5.78589 3.47720 -0.005348 -0.006522 0.004837
7.26314 4.09464 3.07847 0.008658 0.001691 -0.001961
7.44342 4.58723 4.79292 0.010215 0.001369 -0.002261
2.67514 7.91714 5.57773 0.002101 0.010716 -0.000705
2.43459 6.30545 6.33183 0.003023 0.001682 -0.004282
1.52530 6.75461 4.85521 -0.002837 -0.005160 0.008100
4.83281 3.64253 4.09258 0.003965 0.000501 -0.003125
-----------------------------------------------------------------------------------
total drift: -0.012785 -0.001653 0.000251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0854827325 eV
energy without entropy= -116.0290976461 energy(sigma->0) = -116.06668770
d Force = 0.1118809E-03[ 0.875E-04, 0.136E-03] d Energy = 0.1151683E-03-0.329E-05
d Force =-0.2724896E+00[-0.272E+00,-0.273E+00] d Ewald =-0.2724896E+00 0.124E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000115 1 .order -0.000112 -0.000136 -0.000088
(g-gl).g = 0.392E-03 g.g = 0.464E-03 gl.gl = 0.597E-03
g(Force) = 0.464E-03 g(Stress)= 0.000E+00 ortho = 0.166E-04
gamma = 0.65589
trial = 0.28660
opt step = 0.80162 (harmonic = 0.80162) maximal distance =0.00465538
next E = -116.085558 (d E = -0.00019)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 315( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3302147E-04 (-0.7025177E-02)
number of electron 57.0000064 magnetization
augmentation part 3.0682006 magnetization
free energy = -0.116085452400E+03 energy without entropy= -0.116029067807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 315( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1032522E-03 (-0.1295728E-03)
number of electron 57.0000064 magnetization
augmentation part 3.0687662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
free energy = -0.116085555652E+03 energy without entropy= -0.116029171034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 315( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6899055E-05 (-0.3179522E-05)
number of electron 57.0000064 magnetization
augmentation part 3.0687662 magnetization
free energy = -0.116085548753E+03 energy without entropy= -0.116029164154E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5870 2 -79.7810 3 -79.7541 4 -80.2389 5 -79.7115
6 -58.8720 7 -58.8725 8 -58.9828 9 -58.9080 10 -41.0945
11 -41.1387 12 -41.1518 13 -41.1256 14 -41.0974 15 -41.1293
16 -41.3381 17 -41.2379 18 -41.1939 19 -41.1963 20 -41.1078
21 -41.1655 22 -39.1748
E-fermi : -3.0202 XC(G=0): -2.5289 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2191 2.00000
2 -24.4492 2.00000
3 -24.2583 2.00000
4 -24.1957 2.00000
5 -16.6836 2.00000
6 -16.1066 2.00000
7 -16.0015 2.00000
8 -15.8834 2.00000
9 -12.5725 2.00000
10 -11.3928 2.00000
11 -11.2218 2.00000
12 -11.1601 2.00000
13 -10.3719 2.00000
14 -10.2201 2.00000
15 -10.1038 2.00000
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20 -9.5980 2.00000
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35 1.2063 -0.00000
36 1.3195 -0.00000
37 1.8410 -0.00000
38 1.9332 -0.00000
39 2.0565 -0.00000
40 2.0982 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2195 2.00000
2 -24.4496 2.00000
3 -24.2587 2.00000
4 -24.1961 2.00000
5 -16.6831 2.00000
6 -16.1064 2.00000
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10 -11.3923 2.00000
11 -11.2222 2.00000
12 -11.1592 2.00000
13 -10.3739 2.00000
14 -10.2207 2.00000
15 -10.1051 2.00000
16 -10.0632 2.00000
17 -10.0153 2.00000
18 -9.7731 2.00000
19 -9.6826 2.00000
20 -9.5986 2.00000
21 -7.5631 2.00000
22 -7.1384 2.00000
23 -6.8239 2.00000
24 -6.5741 2.00000
25 -6.5113 2.00000
26 -6.2101 2.00000
27 -6.0092 2.00000
28 -5.7437 2.00000
29 -3.0184 0.98415
30 0.0090 -0.00000
31 0.2417 -0.00000
32 0.8135 -0.00000
33 1.0814 -0.00000
34 1.3361 -0.00000
35 1.3998 -0.00000
36 1.4410 -0.00000
37 1.6078 -0.00000
38 1.6281 -0.00000
39 1.8837 -0.00000
40 2.0579 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2195 2.00000
2 -24.4496 2.00000
3 -24.2587 2.00000
4 -24.1962 2.00000
5 -16.6838 2.00000
6 -16.1070 2.00000
7 -16.0018 2.00000
8 -15.8836 2.00000
9 -12.5730 2.00000
10 -11.3935 2.00000
11 -11.2221 2.00000
12 -11.1604 2.00000
13 -10.3714 2.00000
14 -10.2193 2.00000
15 -10.1070 2.00000
16 -10.0646 2.00000
17 -10.0150 2.00000
18 -9.7742 2.00000
19 -9.6798 2.00000
20 -9.5985 2.00000
21 -7.5614 2.00000
22 -7.1439 2.00000
23 -6.8251 2.00000
24 -6.5737 2.00000
25 -6.5053 2.00000
26 -6.2071 2.00000
27 -6.0106 2.00000
28 -5.7425 2.00000
29 -3.0231 1.02470
30 -0.0797 -0.00000
31 0.3651 -0.00000
32 0.8908 -0.00000
33 0.9501 -0.00000
34 1.1816 -0.00000
35 1.1984 -0.00000
36 1.4687 -0.00000
37 1.5851 -0.00000
38 1.7159 -0.00000
39 2.0090 -0.00000
40 2.3016 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2195 2.00000
2 -24.4496 2.00000
3 -24.2587 2.00000
4 -24.1962 2.00000
5 -16.6837 2.00000
6 -16.1064 2.00000
7 -16.0024 2.00000
8 -15.8837 2.00000
9 -12.5724 2.00000
10 -11.3931 2.00000
11 -11.2237 2.00000
12 -11.1604 2.00000
13 -10.3722 2.00000
14 -10.2219 2.00000
15 -10.1020 2.00000
16 -10.0651 2.00000
17 -10.0150 2.00000
18 -9.7737 2.00000
19 -9.6795 2.00000
20 -9.5987 2.00000
21 -7.5600 2.00000
22 -7.1435 2.00000
23 -6.8238 2.00000
24 -6.5739 2.00000
25 -6.5106 2.00000
26 -6.2093 2.00000
27 -6.0110 2.00000
28 -5.7425 2.00000
29 -3.0168 0.97143
30 0.0152 -0.00000
31 0.1187 -0.00000
32 0.9080 -0.00000
33 1.1631 -0.00000
34 1.2401 -0.00000
35 1.3589 -0.00000
36 1.4519 -0.00000
37 1.5233 -0.00000
38 1.7193 -0.00000
39 1.7806 -0.00000
40 2.2318 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2194 2.00000
2 -24.4496 2.00000
3 -24.2587 2.00000
4 -24.1961 2.00000
5 -16.6830 2.00000
6 -16.1066 2.00000
7 -16.0018 2.00000
8 -15.8853 2.00000
9 -12.5720 2.00000
10 -11.3926 2.00000
11 -11.2220 2.00000
12 -11.1590 2.00000
13 -10.3729 2.00000
14 -10.2194 2.00000
15 -10.1076 2.00000
16 -10.0631 2.00000
17 -10.0151 2.00000
18 -9.7737 2.00000
19 -9.6826 2.00000
20 -9.5987 2.00000
21 -7.5642 2.00000
22 -7.1388 2.00000
23 -6.8253 2.00000
24 -6.5734 2.00000
25 -6.5073 2.00000
26 -6.2069 2.00000
27 -6.0093 2.00000
28 -5.7432 2.00000
29 -3.0238 1.03011
30 0.1826 -0.00000
31 0.2997 -0.00000
32 0.5979 -0.00000
33 0.7993 -0.00000
34 1.1179 -0.00000
35 1.3381 -0.00000
36 1.4621 -0.00000
37 1.5310 -0.00000
38 1.8277 -0.00000
39 2.0215 -0.00000
40 2.1479 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2195 2.00000
2 -24.4495 2.00000
3 -24.2587 2.00000
4 -24.1962 2.00000
5 -16.6835 2.00000
6 -16.1066 2.00000
7 -16.0024 2.00000
8 -15.8836 2.00000
9 -12.5724 2.00000
10 -11.3934 2.00000
11 -11.2235 2.00000
12 -11.1604 2.00000
13 -10.3711 2.00000
14 -10.2206 2.00000
15 -10.1046 2.00000
16 -10.0650 2.00000
17 -10.0150 2.00000
18 -9.7745 2.00000
19 -9.6793 2.00000
20 -9.5985 2.00000
21 -7.5615 2.00000
22 -7.1435 2.00000
23 -6.8253 2.00000
24 -6.5734 2.00000
25 -6.5063 2.00000
26 -6.2059 2.00000
27 -6.0107 2.00000
28 -5.7421 2.00000
29 -3.0224 1.01869
30 0.1477 -0.00000
31 0.2459 -0.00000
32 0.6252 -0.00000
33 0.7203 -0.00000
34 1.1053 -0.00000
35 1.4306 -0.00000
36 1.5172 -0.00000
37 1.7417 -0.00000
38 1.7824 -0.00000
39 1.9545 -0.00000
40 2.1419 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2195 2.00000
2 -24.4495 2.00000
3 -24.2587 2.00000
4 -24.1962 2.00000
5 -16.6829 2.00000
6 -16.1060 2.00000
7 -16.0023 2.00000
8 -15.8853 2.00000
9 -12.5714 2.00000
10 -11.3920 2.00000
11 -11.2237 2.00000
12 -11.1592 2.00000
13 -10.3737 2.00000
14 -10.2219 2.00000
15 -10.1029 2.00000
16 -10.0638 2.00000
17 -10.0150 2.00000
18 -9.7733 2.00000
19 -9.6823 2.00000
20 -9.5987 2.00000
21 -7.5628 2.00000
22 -7.1382 2.00000
23 -6.8240 2.00000
24 -6.5739 2.00000
25 -6.5122 2.00000
26 -6.2094 2.00000
27 -6.0094 2.00000
28 -5.7432 2.00000
29 -3.0177 0.97846
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31 0.3105 -0.00000
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33 0.6745 -0.00000
34 1.0938 -0.00000
35 1.4119 -0.00000
36 1.6832 -0.00000
37 1.7185 -0.00000
38 1.8144 -0.00000
39 2.0002 -0.00000
40 2.1758 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2192 2.00000
2 -24.4492 2.00000
3 -24.2583 2.00000
4 -24.1958 2.00000
5 -16.6826 2.00000
6 -16.1061 2.00000
7 -16.0022 2.00000
8 -15.8851 2.00000
9 -12.5712 2.00000
10 -11.3920 2.00000
11 -11.2231 2.00000
12 -11.1589 2.00000
13 -10.3723 2.00000
14 -10.2204 2.00000
15 -10.1049 2.00000
16 -10.0633 2.00000
17 -10.0147 2.00000
18 -9.7737 2.00000
19 -9.6817 2.00000
20 -9.5984 2.00000
21 -7.5638 2.00000
22 -7.1378 2.00000
23 -6.8250 2.00000
24 -6.5725 2.00000
25 -6.5073 2.00000
26 -6.2053 2.00000
27 -6.0087 2.00000
28 -5.7419 2.00000
29 -3.0227 1.02099
30 0.3986 -0.00000
31 0.4237 -0.00000
32 0.5151 -0.00000
33 0.7004 -0.00000
34 0.9183 -0.00000
35 0.9786 -0.00000
36 1.1913 -0.00000
37 1.3656 -0.00000
38 2.0906 -0.00000
39 2.2211 -0.00000
40 2.3323 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.192 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.006 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.865 -6.835 0.016 0.108 -0.077 -0.012 -0.046 0.029
-6.835 3.815 0.029 -0.051 0.044 -0.002 0.023 -0.016
0.016 0.029 5.765 0.048 0.215 -1.889 -0.028 -0.098
0.108 -0.051 0.048 5.911 0.346 -0.028 -1.940 -0.148
-0.077 0.044 0.215 0.346 5.944 -0.098 -0.147 -1.933
-0.012 -0.002 -1.889 -0.028 -0.098 0.643 0.012 0.040
-0.046 0.023 -0.028 -1.940 -0.147 0.012 0.662 0.058
0.029 -0.016 -0.098 -0.148 -1.933 0.040 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.94015 363.46740 617.63048 -183.56859 57.13592 -76.59733
Hartree 1505.67803 1178.18267 1344.30468 -131.64227 30.82640 -66.87645
E(xc) -233.53771 -233.62019 -233.57935 -0.02101 0.09480 -0.00691
Local -2942.46370 -2171.32020 -2581.76021 310.34417 -82.68485 144.24044
n-local -115.71139 -119.75668 -117.46227 -1.41004 0.58658 -0.19542
augment 21.78596 22.76375 22.06024 0.37963 -0.36095 -0.00916
Kinetic 929.50336 944.04291 932.91563 5.85210 -5.52853 -0.51781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5577713 -3.9928042 -3.6432602 -0.0660023 0.0693778 0.0373610
in kB -5.7001805 -6.3971804 -5.8371489 -0.1057474 0.1111555 0.0598589
external PRESSURE = -5.9781699 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.205E+02 0.415E+01 -.133E+02 -.183E+02 -.298E+01 0.314E+00 -.220E+01 -.118E+01 -.645E-02 0.176E-02 -.398E-03
-.123E+03 -.195E+03 -.473E+02 0.142E+03 0.205E+03 0.733E+02 -.186E+02 -.102E+02 -.261E+02 -.335E-01 0.924E-02 0.189E-01
-.684E+01 0.174E+03 -.186E+03 0.111E+01 -.207E+03 0.192E+03 0.572E+01 0.325E+02 -.633E+01 -.999E-05 0.118E-01 0.131E-01
0.398E+02 0.168E+03 0.184E+03 -.635E+02 -.180E+03 -.206E+03 0.237E+02 0.120E+02 0.216E+02 -.179E-01 0.161E-01 0.162E-01
0.193E+03 0.957E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.723E+01 0.185E+02 0.296E+02 -.785E-02 -.130E-01 -.590E-02
-.151E+01 -.161E+03 0.156E+03 0.494E+00 0.165E+03 -.161E+03 0.101E+01 -.415E+01 0.554E+01 -.617E-02 -.163E-02 -.963E-03
-.798E+02 -.801E+02 -.189E+03 0.826E+02 0.843E+02 0.194E+03 -.279E+01 -.427E+01 -.489E+01 0.201E-02 0.588E-02 -.213E-03
-.190E+03 0.101E+03 0.542E+02 0.197E+03 -.103E+03 -.542E+02 -.698E+01 0.226E+01 0.413E-01 0.400E-02 -.305E-02 0.775E-02
0.190E+03 -.545E+02 -.847E+02 -.195E+03 0.569E+02 0.888E+02 0.509E+01 -.237E+01 -.401E+01 0.677E-03 -.443E-02 -.113E-02
-.145E+02 -.764E+02 0.442E+01 0.157E+02 0.819E+02 -.323E+01 -.120E+01 -.546E+01 -.120E+01 -.554E-03 -.925E-04 -.751E-03
0.592E+02 -.262E+02 0.446E+02 -.646E+02 0.259E+02 -.464E+02 0.534E+01 0.288E+00 0.173E+01 -.678E-03 0.470E-04 -.179E-03
-.397E+02 -.683E+01 0.676E+02 0.430E+02 0.514E+01 -.718E+02 -.330E+01 0.169E+01 0.418E+01 -.135E-02 -.104E-02 -.147E-03
0.319E+02 -.548E+02 -.467E+02 -.356E+02 0.587E+02 0.482E+02 0.372E+01 -.391E+01 -.152E+01 0.146E-02 0.128E-02 -.128E-02
-.670E+02 -.399E+02 -.125E+02 0.716E+02 0.425E+02 0.106E+02 -.461E+01 -.267E+01 0.189E+01 -.304E-03 0.687E-04 0.586E-03
-.243E+02 0.273E+02 -.689E+02 0.256E+02 -.304E+02 0.735E+02 -.133E+01 0.311E+01 -.458E+01 -.238E-04 0.212E-02 -.412E-03
-.629E+02 -.312E+02 0.308E+02 0.660E+02 0.355E+02 -.325E+02 -.308E+01 -.440E+01 0.161E+01 0.794E-03 -.114E-02 0.130E-02
-.301E+02 0.589E+02 0.489E+02 0.308E+02 -.632E+02 -.526E+02 -.755E+00 0.431E+01 0.372E+01 -.401E-03 -.115E-02 0.153E-02
-.480E+02 0.400E+02 -.471E+02 0.496E+02 -.418E+02 0.522E+02 -.167E+01 0.173E+01 -.513E+01 -.351E-04 0.259E-03 0.798E-04
0.236E+02 -.711E+02 -.232E+02 -.227E+02 0.765E+02 0.242E+02 -.862E+00 -.541E+01 -.103E+01 0.130E-02 -.178E-02 0.144E-02
0.339E+02 0.267E+02 -.663E+02 -.342E+02 -.295E+02 0.711E+02 0.290E+00 0.277E+01 -.488E+01 -.133E-02 -.150E-02 -.195E-02
0.715E+02 -.208E+00 0.212E+02 -.764E+02 -.305E+00 -.238E+02 0.498E+01 0.510E+00 0.267E+01 0.167E-02 0.117E-02 -.346E-03
0.201E+02 0.502E+02 0.472E+01 -.201E+02 -.502E+02 -.476E+01 0.544E-01 0.686E-02 0.385E-01 -.122E-02 0.573E-03 -.604E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.347E+02 -.118E+02 0.355E-14 0.426E-13 0.116E-12 0.122E+02 0.347E+02 0.118E+02 -.659E-01 0.215E-01 0.466E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09472 6.38473 4.82786 0.028222 0.017121 -0.013675
5.71076 7.88155 4.53521 0.005476 -0.016076 -0.011210
5.50675 6.02736 6.36788 -0.003333 -0.005602 -0.012972
5.72235 5.24810 3.78579 -0.038082 0.019098 0.024960
3.49306 6.28758 4.52749 -0.012168 0.001056 -0.016288
5.48393 8.65594 3.35314 -0.013924 0.008513 0.014792
6.03947 6.91836 7.35011 -0.009421 -0.021545 0.023617
7.12001 4.91569 3.79186 0.040237 0.011655 0.007724
2.48970 6.84941 5.37442 -0.012242 -0.014986 -0.003284
5.71840 9.70406 3.58636 -0.000589 0.000083 -0.005903
4.43474 8.59062 3.02160 0.004532 -0.004225 0.002368
6.13697 8.31527 2.53324 0.003933 -0.001792 -0.003789
5.30037 7.68123 7.64253 -0.014559 -0.001889 0.001166
6.94026 7.43016 6.97955 0.017701 0.006843 -0.004589
6.29766 6.31720 8.23294 0.009197 0.003850 0.008962
7.71718 5.78692 3.47673 -0.017995 -0.020370 0.009565
7.26408 4.09566 3.07709 0.003043 -0.001357 -0.004659
7.44359 4.58727 4.79194 0.002195 0.005627 -0.017655
2.67366 7.91867 5.57476 -0.000313 0.009421 -0.000787
2.43734 6.30805 6.33332 0.002529 0.006154 -0.008531
1.52504 6.75137 4.85647 0.002455 -0.001418 0.013310
4.83368 3.64244 4.09557 0.003105 -0.000162 -0.003122
-----------------------------------------------------------------------------------
total drift: -0.012518 -0.003559 0.000307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0855487534 eV
energy without entropy= -116.0291641543 energy(sigma->0) = -116.06675389
d Force = 0.6739487E-04[-0.225E-04, 0.157E-03] d Energy = 0.6602087E-04 0.137E-05
d Force =-0.4864879E+00[-0.484E+00,-0.489E+00] d Ewald =-0.4864877E+00-0.200E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 316( 1) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5438746E-04 (-0.2211785E-02)
number of electron 57.0000062 magnetization
augmentation part 3.0685292 magnetization
free energy = -0.116085610040E+03 energy without entropy= -0.116029225736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 316( 2) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2822544E-04 (-0.3706302E-04)
number of electron 57.0000062 magnetization
augmentation part 3.0688113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
1.2072
free energy = -0.116085638265E+03 energy without entropy= -0.116029253923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 316( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1330525E-05 (-0.1145528E-05)
number of electron 57.0000062 magnetization
augmentation part 3.0688113 magnetization
free energy = -0.116085636935E+03 energy without entropy= -0.116029252612E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5878 2 -79.7825 3 -79.7548 4 -80.2398 5 -79.7126
6 -58.8720 7 -58.8741 8 -58.9823 9 -58.9089 10 -41.0953
11 -41.1396 12 -41.1499 13 -41.1253 14 -41.0953 15 -41.1301
16 -41.3378 17 -41.2351 18 -41.1928 19 -41.1941 20 -41.1098
21 -41.1677 22 -39.1740
E-fermi : -3.0196 XC(G=0): -2.5268 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4507 2.00000
3 -24.2597 2.00000
4 -24.1981 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -24.2601 2.00000
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26 -6.2103 2.00000
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28 -5.7446 2.00000
29 -3.0177 0.98405
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34 1.3364 -0.00000
35 1.4004 -0.00000
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37 1.6110 -0.00000
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40 2.0592 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2214 2.00000
2 -24.4510 2.00000
3 -24.2601 2.00000
4 -24.1986 2.00000
5 -16.6844 2.00000
6 -16.1075 2.00000
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9 -12.5741 2.00000
10 -11.3947 2.00000
11 -11.2237 2.00000
12 -11.1612 2.00000
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14 -10.2198 2.00000
15 -10.1079 2.00000
16 -10.0654 2.00000
17 -10.0150 2.00000
18 -9.7748 2.00000
19 -9.6807 2.00000
20 -9.5995 2.00000
21 -7.5611 2.00000
22 -7.1448 2.00000
23 -6.8251 2.00000
24 -6.5746 2.00000
25 -6.5058 2.00000
26 -6.2073 2.00000
27 -6.0113 2.00000
28 -5.7434 2.00000
29 -3.0226 1.02481
30 -0.0796 -0.00000
31 0.3674 -0.00000
32 0.8912 -0.00000
33 0.9506 -0.00000
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35 1.1986 -0.00000
36 1.4692 -0.00000
37 1.5860 -0.00000
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40 2.3018 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2214 2.00000
2 -24.4511 2.00000
3 -24.2601 2.00000
4 -24.1986 2.00000
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23 -6.8239 2.00000
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25 -6.5110 2.00000
26 -6.2095 2.00000
27 -6.0117 2.00000
28 -5.7434 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2214 2.00000
2 -24.4510 2.00000
3 -24.2602 2.00000
4 -24.1986 2.00000
5 -16.6837 2.00000
6 -16.1071 2.00000
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27 -6.0100 2.00000
28 -5.7441 2.00000
29 -3.0232 1.03021
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33 0.8000 -0.00000
34 1.1179 -0.00000
35 1.3385 -0.00000
36 1.4627 -0.00000
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39 2.0228 -0.00000
40 2.1498 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2214 2.00000
2 -24.4510 2.00000
3 -24.2602 2.00000
4 -24.1986 2.00000
5 -16.6841 2.00000
6 -16.1071 2.00000
7 -16.0028 2.00000
8 -15.8839 2.00000
9 -12.5735 2.00000
10 -11.3946 2.00000
11 -11.2251 2.00000
12 -11.1612 2.00000
13 -10.3716 2.00000
14 -10.2211 2.00000
15 -10.1056 2.00000
16 -10.0657 2.00000
17 -10.0150 2.00000
18 -9.7751 2.00000
19 -9.6802 2.00000
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24 -6.5743 2.00000
25 -6.5067 2.00000
26 -6.2061 2.00000
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28 -5.7430 2.00000
29 -3.0218 1.01879
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31 0.2465 -0.00000
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2214 2.00000
2 -24.4510 2.00000
3 -24.2601 2.00000
4 -24.1986 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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2 -24.4507 2.00000
3 -24.2597 2.00000
4 -24.1982 2.00000
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23 -6.8250 2.00000
24 -6.5734 2.00000
25 -6.5077 2.00000
26 -6.2055 2.00000
27 -6.0094 2.00000
28 -5.7427 2.00000
29 -3.0221 1.02108
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36 1.1917 -0.00000
37 1.3704 -0.00000
38 2.0913 -0.00000
39 2.2217 -0.00000
40 2.3324 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.006 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.006 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.108
-0.010 -0.014 8.109 0.001 0.001 15.137 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.108 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.869 -6.837 0.017 0.110 -0.076 -0.013 -0.047 0.028
-6.837 3.816 0.029 -0.051 0.043 -0.002 0.024 -0.016
0.017 0.029 5.767 0.046 0.216 -1.890 -0.027 -0.098
0.110 -0.051 0.046 5.912 0.346 -0.027 -1.941 -0.147
-0.076 0.043 0.216 0.346 5.945 -0.098 -0.147 -1.933
-0.013 -0.002 -1.890 -0.027 -0.098 0.643 0.012 0.040
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0.028 -0.016 -0.098 -0.147 -1.933 0.040 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.00783 363.48603 617.79581 -183.65769 56.90470 -76.85570
Hartree 1505.75054 1178.21519 1344.44297 -131.70247 30.71171 -67.06851
E(xc) -233.53873 -233.62179 -233.58067 -0.02122 0.09436 -0.00694
Local -2942.59880 -2171.38045 -2582.06564 310.48772 -82.35731 144.69371
n-local -115.71608 -119.75366 -117.46105 -1.40852 0.58513 -0.20061
augment 21.78634 22.76396 22.06081 0.37976 -0.36007 -0.00833
Kinetic 929.50404 944.05617 932.92855 5.85345 -5.52301 -0.51572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5573175 -3.9870122 -3.6316927 -0.0689645 0.0554893 0.0379042
in kB -5.6994535 -6.3879006 -5.8186158 -0.1104934 0.0889037 0.0607293
external PRESSURE = -5.9686566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.131E+02 0.204E+02 0.415E+01 -.134E+02 -.182E+02 -.299E+01 0.303E+00 -.220E+01 -.118E+01 -.310E-02 0.290E-02 0.982E-03
-.124E+03 -.195E+03 -.472E+02 0.142E+03 0.205E+03 0.733E+02 -.187E+02 -.101E+02 -.261E+02 -.154E-01 0.124E-01 0.119E-01
-.688E+01 0.174E+03 -.186E+03 0.117E+01 -.207E+03 0.192E+03 0.571E+01 0.325E+02 -.631E+01 0.177E-02 0.893E-02 0.123E-01
0.398E+02 0.169E+03 0.184E+03 -.636E+02 -.181E+03 -.206E+03 0.237E+02 0.120E+02 0.216E+02 0.382E-02 0.482E-03 -.105E-02
0.193E+03 0.956E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.722E+01 0.185E+02 0.296E+02 0.389E-04 -.520E-02 0.780E-03
-.147E+01 -.161E+03 0.155E+03 0.448E+00 0.165E+03 -.161E+03 0.101E+01 -.416E+01 0.553E+01 -.197E-02 -.999E-03 -.684E-03
-.798E+02 -.800E+02 -.189E+03 0.825E+02 0.843E+02 0.194E+03 -.279E+01 -.427E+01 -.490E+01 0.190E-02 0.491E-02 -.934E-03
-.190E+03 0.101E+03 0.543E+02 0.197E+03 -.103E+03 -.543E+02 -.698E+01 0.225E+01 0.439E-01 0.664E-03 -.319E-02 0.233E-02
0.190E+03 -.546E+02 -.848E+02 -.195E+03 0.569E+02 0.888E+02 0.509E+01 -.237E+01 -.401E+01 0.707E-03 -.548E-03 0.318E-03
-.145E+02 -.765E+02 0.439E+01 0.157E+02 0.819E+02 -.320E+01 -.120E+01 -.546E+01 -.120E+01 -.191E-03 -.141E-03 -.337E-03
0.592E+02 -.262E+02 0.446E+02 -.646E+02 0.259E+02 -.464E+02 0.534E+01 0.291E+00 0.173E+01 -.254E-03 0.148E-03 -.224E-03
-.397E+02 -.688E+01 0.676E+02 0.430E+02 0.519E+01 -.718E+02 -.330E+01 0.169E+01 0.418E+01 -.773E-03 -.500E-03 0.983E-04
0.319E+02 -.547E+02 -.467E+02 -.356E+02 0.586E+02 0.482E+02 0.372E+01 -.390E+01 -.152E+01 0.113E-02 0.787E-03 -.828E-03
-.669E+02 -.399E+02 -.125E+02 0.715E+02 0.426E+02 0.106E+02 -.461E+01 -.267E+01 0.189E+01 -.644E-03 -.630E-06 0.383E-03
-.243E+02 0.273E+02 -.689E+02 0.257E+02 -.304E+02 0.735E+02 -.134E+01 0.311E+01 -.458E+01 0.429E-05 0.125E-02 -.266E-03
-.629E+02 -.312E+02 0.308E+02 0.660E+02 0.356E+02 -.324E+02 -.309E+01 -.440E+01 0.161E+01 0.767E-03 -.206E-03 0.317E-03
-.301E+02 0.589E+02 0.489E+02 0.309E+02 -.632E+02 -.527E+02 -.761E+00 0.431E+01 0.372E+01 -.267E-03 -.598E-03 0.730E-03
-.480E+02 0.400E+02 -.471E+02 0.497E+02 -.418E+02 0.522E+02 -.167E+01 0.173E+01 -.513E+01 0.140E-03 -.104E-03 0.291E-03
0.236E+02 -.711E+02 -.231E+02 -.227E+02 0.765E+02 0.241E+02 -.857E+00 -.541E+01 -.102E+01 0.827E-03 -.779E-03 0.912E-03
0.339E+02 0.267E+02 -.663E+02 -.342E+02 -.294E+02 0.712E+02 0.282E+00 0.276E+01 -.489E+01 -.763E-03 -.811E-03 -.540E-03
0.715E+02 -.923E-01 0.211E+02 -.765E+02 -.430E+00 -.238E+02 0.498E+01 0.521E+00 0.266E+01 0.443E-03 0.739E-03 -.371E-03
0.201E+02 0.503E+02 0.468E+01 -.201E+02 -.503E+02 -.472E+01 0.542E-01 0.709E-02 0.384E-01 -.648E-03 -.159E-03 -.536E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.347E+02 -.118E+02 -.117E-12 -.355E-13 0.302E-13 0.121E+02 0.347E+02 0.118E+02 -.118E-01 0.193E-01 0.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09482 6.38482 4.82755 0.025568 0.012664 -0.015098
5.71161 7.88105 4.53464 0.006383 -0.016459 -0.003897
5.50659 6.02708 6.36739 -0.000105 -0.003704 -0.003579
5.72203 5.24797 3.78557 -0.040927 0.017583 0.022095
3.49303 6.28801 4.52743 -0.007543 0.000709 -0.018650
5.48411 8.65599 3.35346 -0.012433 0.006324 0.005138
6.03897 6.91770 7.35029 -0.003670 -0.013300 0.019369
7.11967 4.91600 3.79131 0.047221 0.004976 0.010179
2.48973 6.84961 5.37439 -0.008528 -0.006050 -0.000878
5.71795 9.70401 3.58700 0.000475 0.004991 -0.004332
4.43503 8.59010 3.02194 0.001698 -0.003352 0.001681
6.13715 8.31610 2.53315 0.003725 -0.000591 -0.003375
5.29957 7.68029 7.64326 -0.012605 -0.005869 0.000040
6.93967 7.43047 6.97986 0.009715 0.002033 -0.002174
6.29795 6.31652 8.23289 0.006951 0.002126 0.006809
7.71668 5.78727 3.47657 -0.016781 -0.015484 0.008177
7.26462 4.09621 3.07629 -0.000765 0.000658 -0.003491
7.44370 4.58735 4.79122 0.000184 0.006097 -0.018520
2.67285 7.91961 5.57313 -0.003770 0.001205 -0.001960
2.43887 6.30953 6.33404 0.002170 0.006006 -0.007753
1.52493 6.74959 4.85729 0.000370 -0.000162 0.013273
4.83418 3.64239 4.09717 0.002668 -0.000399 -0.003054
-----------------------------------------------------------------------------------
total drift: -0.013430 -0.005039 0.000186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0856369348 eV
energy without entropy= -116.0292526116 energy(sigma->0) = -116.06684216
d Force = 0.8864549E-04[ 0.772E-04, 0.100E-03] d Energy = 0.8818143E-04 0.464E-06
d Force =-0.2516399E+00[-0.251E+00,-0.252E+00] d Ewald =-0.2516399E+00-0.501E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000088 1 .order -0.000089 -0.000100 -0.000077
(g-gl).g = 0.621E-03 g.g = 0.534E-03 gl.gl = 0.464E-03
g(Force) = 0.534E-03 g(Stress)= 0.000E+00 ortho =-0.437E-04
gamma = 1.33687
trial = 0.21067
opt step = 0.84270 (harmonic = 0.91878) maximal distance =0.00641566
next E = -116.085767 (d E = -0.00022)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 317( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1554807E-03 (-0.2026354E-01)
number of electron 57.0000058 magnetization
augmentation part 3.0687324 magnetization
free energy = -0.116085482785E+03 energy without entropy= -0.116029099415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 317( 2) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2908819E-03 (-0.3540514E-03)
number of electron 57.0000058 magnetization
augmentation part 3.0694461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
1.1484
free energy = -0.116085773667E+03 energy without entropy= -0.116029390205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 317( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1939062E-04 (-0.9833554E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0691869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6793
0.9532 2.4054
free energy = -0.116085754276E+03 energy without entropy= -0.116029370877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 317( 4) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1417945E-05 (-0.6953021E-05)
number of electron 57.0000058 magnetization
augmentation part 3.0691869 magnetization
free energy = -0.116085755694E+03 energy without entropy= -0.116029372238E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5872 2 -79.7854 3 -79.7549 4 -80.2363 5 -79.7149
6 -58.8708 7 -58.8809 8 -58.9810 9 -58.9103 10 -41.0982
11 -41.1416 12 -41.1467 13 -41.1241 14 -41.0899 15 -41.1313
16 -41.3388 17 -41.2315 18 -41.1910 19 -41.1854 20 -41.1116
21 -41.1701 22 -39.1729
E-fermi : -3.0173 XC(G=0): -2.5251 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2244 2.00000
2 -24.4527 2.00000
3 -24.2622 2.00000
4 -24.2040 2.00000
5 -16.6849 2.00000
6 -16.1079 2.00000
7 -16.0029 2.00000
8 -15.8828 2.00000
9 -12.5759 2.00000
10 -11.3961 2.00000
11 -11.2275 2.00000
12 -11.1617 2.00000
13 -10.3734 2.00000
14 -10.2213 2.00000
15 -10.1070 2.00000
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18 -9.7743 2.00000
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22 -7.1448 2.00000
23 -6.8208 2.00000
24 -6.5758 2.00000
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26 -6.2090 2.00000
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29 -3.0139 0.97111
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33 1.0095 -0.00000
34 1.0646 -0.00000
35 1.2075 -0.00000
36 1.3221 -0.00000
37 1.8405 -0.00000
38 1.9377 -0.00000
39 2.0603 -0.00000
40 2.0987 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4531 2.00000
3 -24.2627 2.00000
4 -24.2045 2.00000
5 -16.6844 2.00000
6 -16.1077 2.00000
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24 -6.5764 2.00000
25 -6.5113 2.00000
26 -6.2098 2.00000
27 -6.0105 2.00000
28 -5.7455 2.00000
29 -3.0154 0.98373
30 0.0109 -0.00000
31 0.2413 -0.00000
32 0.8160 -0.00000
33 1.0820 -0.00000
34 1.3356 -0.00000
35 1.4010 -0.00000
36 1.4428 -0.00000
37 1.6135 -0.00000
38 1.6285 -0.00000
39 1.8857 -0.00000
40 2.0614 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4531 2.00000
3 -24.2626 2.00000
4 -24.2046 2.00000
5 -16.6850 2.00000
6 -16.1083 2.00000
7 -16.0031 2.00000
8 -15.8829 2.00000
9 -12.5763 2.00000
10 -11.3968 2.00000
11 -11.2278 2.00000
12 -11.1620 2.00000
13 -10.3729 2.00000
14 -10.2204 2.00000
15 -10.1102 2.00000
16 -10.0665 2.00000
17 -10.0142 2.00000
18 -9.7757 2.00000
19 -9.6818 2.00000
20 -9.6017 2.00000
21 -7.5593 2.00000
22 -7.1458 2.00000
23 -6.8233 2.00000
24 -6.5760 2.00000
25 -6.5055 2.00000
26 -6.2067 2.00000
27 -6.0119 2.00000
28 -5.7443 2.00000
29 -3.0203 1.02517
30 -0.0792 -0.00000
31 0.3679 -0.00000
32 0.8922 -0.00000
33 0.9515 -0.00000
34 1.1836 -0.00000
35 1.1990 -0.00000
36 1.4690 -0.00000
37 1.5866 -0.00000
38 1.7169 -0.00000
39 2.0127 -0.00000
40 2.3018 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4531 2.00000
3 -24.2626 2.00000
4 -24.2046 2.00000
5 -16.6850 2.00000
6 -16.1078 2.00000
7 -16.0037 2.00000
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9 -12.5757 2.00000
10 -11.3964 2.00000
11 -11.2294 2.00000
12 -11.1620 2.00000
13 -10.3737 2.00000
14 -10.2231 2.00000
15 -10.1051 2.00000
16 -10.0669 2.00000
17 -10.0142 2.00000
18 -9.7752 2.00000
19 -9.6815 2.00000
20 -9.6018 2.00000
21 -7.5579 2.00000
22 -7.1454 2.00000
23 -6.8220 2.00000
24 -6.5762 2.00000
25 -6.5107 2.00000
26 -6.2090 2.00000
27 -6.0124 2.00000
28 -5.7443 2.00000
29 -3.0139 0.97102
30 0.0161 -0.00000
31 0.1204 -0.00000
32 0.9100 -0.00000
33 1.1623 -0.00000
34 1.2416 -0.00000
35 1.3609 -0.00000
36 1.4524 -0.00000
37 1.5246 -0.00000
38 1.7224 -0.00000
39 1.7860 -0.00000
40 2.2328 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4531 2.00000
3 -24.2627 2.00000
4 -24.2045 2.00000
5 -16.6843 2.00000
6 -16.1079 2.00000
7 -16.0031 2.00000
8 -15.8846 2.00000
9 -12.5753 2.00000
10 -11.3960 2.00000
11 -11.2277 2.00000
12 -11.1607 2.00000
13 -10.3744 2.00000
14 -10.2205 2.00000
15 -10.1109 2.00000
16 -10.0650 2.00000
17 -10.0143 2.00000
18 -9.7752 2.00000
19 -9.6845 2.00000
20 -9.6018 2.00000
21 -7.5622 2.00000
22 -7.1407 2.00000
23 -6.8235 2.00000
24 -6.5757 2.00000
25 -6.5074 2.00000
26 -6.2066 2.00000
27 -6.0106 2.00000
28 -5.7449 2.00000
29 -3.0209 1.03051
30 0.1833 -0.00000
31 0.2991 -0.00000
32 0.6025 -0.00000
33 0.8015 -0.00000
34 1.1182 -0.00000
35 1.3395 -0.00000
36 1.4640 -0.00000
37 1.5309 -0.00000
38 1.8292 -0.00000
39 2.0258 -0.00000
40 2.1497 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4530 2.00000
3 -24.2627 2.00000
4 -24.2045 2.00000
5 -16.6848 2.00000
6 -16.1080 2.00000
7 -16.0037 2.00000
8 -15.8829 2.00000
9 -12.5757 2.00000
10 -11.3967 2.00000
11 -11.2291 2.00000
12 -11.1620 2.00000
13 -10.3726 2.00000
14 -10.2217 2.00000
15 -10.1079 2.00000
16 -10.0668 2.00000
17 -10.0142 2.00000
18 -9.7760 2.00000
19 -9.6813 2.00000
20 -9.6017 2.00000
21 -7.5595 2.00000
22 -7.1454 2.00000
23 -6.8235 2.00000
24 -6.5757 2.00000
25 -6.5064 2.00000
26 -6.2055 2.00000
27 -6.0121 2.00000
28 -5.7439 2.00000
29 -3.0196 1.01909
30 0.1479 -0.00000
31 0.2471 -0.00000
32 0.6260 -0.00000
33 0.7235 -0.00000
34 1.1088 -0.00000
35 1.4315 -0.00000
36 1.5166 -0.00000
37 1.7435 -0.00000
38 1.7846 -0.00000
39 1.9558 -0.00000
40 2.1437 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2248 2.00000
2 -24.4530 2.00000
3 -24.2626 2.00000
4 -24.2045 2.00000
5 -16.6842 2.00000
6 -16.1074 2.00000
7 -16.0036 2.00000
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10 -11.3953 2.00000
11 -11.2293 2.00000
12 -11.1609 2.00000
13 -10.3752 2.00000
14 -10.2231 2.00000
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17 -10.0143 2.00000
18 -9.7748 2.00000
19 -9.6842 2.00000
20 -9.6018 2.00000
21 -7.5607 2.00000
22 -7.1400 2.00000
23 -6.8222 2.00000
24 -6.5762 2.00000
25 -6.5122 2.00000
26 -6.2091 2.00000
27 -6.0108 2.00000
28 -5.7450 2.00000
29 -3.0147 0.97802
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33 0.6774 -0.00000
34 1.0954 -0.00000
35 1.4122 -0.00000
36 1.6852 -0.00000
37 1.7209 -0.00000
38 1.8162 -0.00000
39 2.0033 -0.00000
40 2.1823 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
2 -24.4527 2.00000
3 -24.2623 2.00000
4 -24.2042 2.00000
5 -16.6839 2.00000
6 -16.1074 2.00000
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14 -10.2215 2.00000
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16 -10.0652 2.00000
17 -10.0139 2.00000
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19 -9.6836 2.00000
20 -9.6015 2.00000
21 -7.5617 2.00000
22 -7.1397 2.00000
23 -6.8232 2.00000
24 -6.5748 2.00000
25 -6.5074 2.00000
26 -6.2050 2.00000
27 -6.0100 2.00000
28 -5.7436 2.00000
29 -3.0198 1.02135
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31 0.4233 -0.00000
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36 1.1927 -0.00000
37 1.3747 -0.00000
38 2.0927 -0.00000
39 2.2224 -0.00000
40 2.3325 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.882 -6.845 0.019 0.112 -0.070 -0.013 -0.048 0.026
-6.845 3.821 0.028 -0.053 0.040 -0.001 0.024 -0.014
0.019 0.028 5.773 0.042 0.220 -1.892 -0.025 -0.100
0.112 -0.053 0.042 5.918 0.343 -0.026 -1.943 -0.147
-0.070 0.040 0.220 0.343 5.947 -0.100 -0.146 -1.934
-0.013 -0.001 -1.892 -0.026 -0.100 0.644 0.011 0.040
-0.048 0.024 -0.025 -1.943 -0.146 0.011 0.663 0.058
0.026 -0.014 -0.100 -0.147 -1.934 0.040 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.20854 363.54047 618.28588 -183.92570 56.21229 -77.63191
Hartree 1505.91261 1178.28997 1344.81133 -131.87375 30.36705 -67.63682
E(xc) -233.54336 -233.62785 -233.58611 -0.02194 0.09319 -0.00710
Local -2942.95982 -2171.53328 -2582.93269 310.90993 -81.37638 146.04295
n-local -115.72665 -119.74294 -117.45859 -1.40544 0.58016 -0.21294
augment 21.78550 22.76363 22.06160 0.38009 -0.35742 -0.00613
Kinetic 929.48481 944.07575 932.95364 5.85336 -5.50697 -0.50901
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5908315 -3.9867196 -3.6174085 -0.0834487 0.0119212 0.0390402
in kB -5.7531488 -6.3874318 -5.7957300 -0.1336996 0.0190999 0.0625494
external PRESSURE = -5.9787702 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.203E+02 0.418E+01 -.135E+02 -.181E+02 -.301E+01 0.272E+00 -.221E+01 -.118E+01 0.422E-02 -.381E-03 -.315E-02
-.124E+03 -.195E+03 -.472E+02 0.143E+03 0.205E+03 0.732E+02 -.188E+02 -.100E+02 -.260E+02 0.106E-01 -.723E-02 -.124E-01
-.701E+01 0.174E+03 -.186E+03 0.133E+01 -.207E+03 0.192E+03 0.570E+01 0.325E+02 -.625E+01 -.830E-02 -.709E-02 -.140E-01
0.401E+02 0.169E+03 0.184E+03 -.639E+02 -.181E+03 -.206E+03 0.237E+02 0.121E+02 0.216E+02 -.643E-02 0.225E-02 -.544E-02
0.193E+03 0.953E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.721E+01 0.184E+02 0.296E+02 0.450E-02 0.593E-02 -.166E-02
-.134E+01 -.162E+03 0.155E+03 0.311E+00 0.166E+03 -.161E+03 0.102E+01 -.418E+01 0.551E+01 0.144E-02 -.376E-02 0.551E-02
-.795E+02 -.798E+02 -.189E+03 0.823E+02 0.840E+02 0.194E+03 -.277E+01 -.424E+01 -.491E+01 -.380E-02 -.321E-02 0.214E-02
-.190E+03 0.101E+03 0.545E+02 0.197E+03 -.103E+03 -.545E+02 -.697E+01 0.223E+01 0.518E-01 -.101E-01 0.775E-02 -.498E-02
0.190E+03 -.547E+02 -.849E+02 -.195E+03 0.571E+02 0.889E+02 0.510E+01 -.236E+01 -.401E+01 0.113E-03 0.179E-02 0.129E-02
-.144E+02 -.765E+02 0.430E+01 0.156E+02 0.820E+02 -.310E+01 -.119E+01 -.547E+01 -.120E+01 -.178E-03 -.128E-02 0.228E-03
0.592E+02 -.261E+02 0.447E+02 -.646E+02 0.258E+02 -.464E+02 0.534E+01 0.300E+00 0.173E+01 0.756E-03 -.230E-03 0.628E-03
-.397E+02 -.702E+01 0.676E+02 0.430E+02 0.535E+01 -.718E+02 -.330E+01 0.167E+01 0.419E+01 -.329E-03 -.527E-03 0.102E-02
0.320E+02 -.546E+02 -.468E+02 -.357E+02 0.585E+02 0.483E+02 0.372E+01 -.389E+01 -.153E+01 -.164E-02 0.629E-03 0.594E-03
-.668E+02 -.400E+02 -.126E+02 0.714E+02 0.426E+02 0.107E+02 -.459E+01 -.268E+01 0.188E+01 0.120E-02 0.520E-03 -.656E-03
-.244E+02 0.273E+02 -.688E+02 0.258E+02 -.304E+02 0.734E+02 -.135E+01 0.310E+01 -.457E+01 -.359E-03 -.101E-02 0.141E-02
-.629E+02 -.312E+02 0.308E+02 0.660E+02 0.356E+02 -.324E+02 -.309E+01 -.441E+01 0.161E+01 -.147E-02 0.298E-03 -.498E-03
-.302E+02 0.588E+02 0.490E+02 0.310E+02 -.631E+02 -.527E+02 -.776E+00 0.430E+01 0.372E+01 -.951E-03 0.104E-02 -.816E-03
-.480E+02 0.401E+02 -.470E+02 0.497E+02 -.418E+02 0.521E+02 -.168E+01 0.174E+01 -.512E+01 -.759E-03 0.943E-03 -.788E-04
0.237E+02 -.711E+02 -.228E+02 -.229E+02 0.765E+02 0.237E+02 -.843E+00 -.540E+01 -.988E+00 0.526E-03 0.519E-03 0.362E-03
0.337E+02 0.264E+02 -.665E+02 -.340E+02 -.292E+02 0.714E+02 0.259E+00 0.274E+01 -.490E+01 0.108E-03 -.102E-03 0.541E-03
0.715E+02 0.255E+00 0.210E+02 -.765E+02 -.806E+00 -.236E+02 0.499E+01 0.553E+00 0.265E+01 -.236E-03 0.260E-03 -.261E-03
0.200E+02 0.503E+02 0.456E+01 -.201E+02 -.503E+02 -.460E+01 0.542E-01 0.761E-02 0.383E-01 0.168E-03 0.147E-02 -.807E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.348E+02 -.118E+02 0.249E-13 0.135E-12 0.373E-13 0.120E+02 0.348E+02 0.118E+02 -.109E-01 -.142E-02 -.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09511 6.38506 4.82662 0.008016 0.000543 -0.014908
5.71416 7.87953 4.53293 0.005270 -0.010261 0.025213
5.50611 6.02621 6.36595 0.013726 0.006567 0.032464
5.72106 5.24758 3.78491 -0.035948 0.008658 0.013696
3.49294 6.28927 4.52724 0.006812 -0.006438 -0.027215
5.48466 8.65613 3.35441 -0.009599 -0.000401 -0.028436
6.03745 6.91575 7.35084 0.016320 0.015849 0.000929
7.11868 4.91694 3.78967 0.062887 -0.019110 0.016566
2.48984 6.85020 5.37430 0.002721 0.022562 0.005710
5.71662 9.70387 3.58892 0.003679 0.019712 -0.000735
4.43589 8.58855 3.02299 -0.007332 -0.001111 -0.001459
6.13768 8.31859 2.53287 0.002282 0.002809 -0.002158
5.29716 7.67747 7.64544 -0.005295 -0.018652 -0.004877
6.93790 7.43139 6.98077 -0.016508 -0.013670 0.005044
6.29882 6.31447 8.23276 0.000478 -0.002606 -0.000453
7.71519 5.78834 3.47609 -0.011219 0.000559 0.002506
7.26624 4.09785 3.07389 -0.012687 0.006380 0.001132
7.44405 4.58759 4.78906 -0.004666 0.006323 -0.020282
2.67042 7.92242 5.56825 -0.014226 -0.024326 -0.005957
2.44346 6.31398 6.33623 0.000736 0.004618 -0.005074
1.52458 6.74424 4.85975 -0.007383 0.003117 0.012171
4.83571 3.64224 4.10199 0.001936 -0.001122 -0.003878
-----------------------------------------------------------------------------------
total drift: -0.012413 -0.002068 0.014633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0857556939 eV
energy without entropy= -116.0293722379 energy(sigma->0) = -116.06696121
d Force = 0.7112729E-04[-0.892E-04, 0.231E-03] d Energy = 0.1187591E-03-0.476E-04
d Force =-0.7452197E+00[-0.738E+00,-0.752E+00] d Ewald =-0.7452199E+00 0.210E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 318( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2810140E-04 (-0.1546972E-02)
number of electron 57.0000059 magnetization
augmentation part 3.0690709 magnetization
free energy = -0.116085726175E+03 energy without entropy= -0.116029342402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 318( 2) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2117369E-04 (-0.2520981E-04)
number of electron 57.0000059 magnetization
augmentation part 3.0689883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
free energy = -0.116085747348E+03 energy without entropy= -0.116029363578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 318( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.1523951E-05 (-0.7278397E-06)
number of electron 57.0000059 magnetization
augmentation part 3.0689883 magnetization
free energy = -0.116085745824E+03 energy without entropy= -0.116029362042E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5875 2 -79.7870 3 -79.7555 4 -80.2397 5 -79.7134
6 -58.8721 7 -58.8778 8 -58.9816 9 -58.9094 10 -41.0973
11 -41.1415 12 -41.1478 13 -41.1253 14 -41.0927 15 -41.1314
16 -41.3379 17 -41.2319 18 -41.1914 19 -41.1876 20 -41.1114
21 -41.1695 22 -39.1726
E-fermi : -3.0178 XC(G=0): -2.5264 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2246 2.00000
2 -24.4535 2.00000
3 -24.2618 2.00000
4 -24.2039 2.00000
5 -16.6850 2.00000
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14 -10.2205 2.00000
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18 -9.7758 2.00000
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20 -9.6014 2.00000
21 -7.5603 2.00000
22 -7.1457 2.00000
23 -6.8243 2.00000
24 -6.5760 2.00000
25 -6.5063 2.00000
26 -6.2076 2.00000
27 -6.0122 2.00000
28 -5.7444 2.00000
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.2618 2.00000
4 -24.2039 2.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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3 -24.2619 2.00000
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5 -16.6843 2.00000
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2245 2.00000
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3 -24.2619 2.00000
4 -24.2039 2.00000
5 -16.6847 2.00000
6 -16.1081 2.00000
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8 -15.8832 2.00000
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12 -11.1620 2.00000
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24 -6.5757 2.00000
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28 -5.7440 2.00000
29 -3.0201 1.01898
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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2 -24.4534 2.00000
3 -24.2618 2.00000
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -24.2614 2.00000
4 -24.2035 2.00000
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24 -6.5747 2.00000
25 -6.5082 2.00000
26 -6.2059 2.00000
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39 2.2219 -0.00000
40 2.3322 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.139 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
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-6.843 3.820 0.028 -0.053 0.040 -0.001 0.024 -0.014
0.019 0.028 5.772 0.043 0.219 -1.892 -0.026 -0.099
0.112 -0.053 0.043 5.917 0.344 -0.026 -1.943 -0.147
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0.026 -0.014 -0.099 -0.147 -1.934 0.040 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.15304 363.52554 618.15042 -183.85102 56.40475 -77.41577
Hartree 1505.87949 1178.27899 1344.72556 -131.82798 30.46187 -67.47978
E(xc) -233.54115 -233.62511 -233.58349 -0.02171 0.09356 -0.00704
Local -2942.86638 -2171.49737 -2582.70374 310.79456 -81.64792 145.66950
n-local -115.72537 -119.74967 -117.46167 -1.40691 0.58136 -0.20868
augment 21.78728 22.76531 22.06284 0.38009 -0.35812 -0.00675
Kinetic 929.49673 944.08094 932.95428 5.85436 -5.51120 -0.51178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5688130 -3.9738404 -3.6082862 -0.0786021 0.0243116 0.0397094
in kB -5.7178713 -6.3667969 -5.7811144 -0.1259344 0.0389515 0.0636215
external PRESSURE = -5.9552609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.204E+02 0.417E+01 -.135E+02 -.181E+02 -.300E+01 0.284E+00 -.221E+01 -.118E+01 0.363E-03 -.112E-02 -.119E-04
-.124E+03 -.195E+03 -.472E+02 0.143E+03 0.205E+03 0.733E+02 -.188E+02 -.101E+02 -.261E+02 0.116E-01 -.105E-01 -.101E-01
-.697E+01 0.174E+03 -.186E+03 0.128E+01 -.207E+03 0.192E+03 0.570E+01 0.325E+02 -.627E+01 -.411E-02 -.529E-02 -.953E-02
0.401E+02 0.169E+03 0.184E+03 -.638E+02 -.181E+03 -.206E+03 0.237E+02 0.121E+02 0.216E+02 -.551E-02 0.106E-04 -.152E-02
0.193E+03 0.954E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.721E+01 0.184E+02 0.296E+02 -.902E-03 0.617E-02 -.604E-03
-.138E+01 -.161E+03 0.155E+03 0.349E+00 0.166E+03 -.161E+03 0.102E+01 -.417E+01 0.552E+01 0.198E-03 0.651E-03 0.738E-03
-.796E+02 -.798E+02 -.189E+03 0.824E+02 0.841E+02 0.194E+03 -.278E+01 -.425E+01 -.491E+01 -.329E-02 -.371E-02 0.154E-02
-.190E+03 0.101E+03 0.544E+02 0.197E+03 -.103E+03 -.544E+02 -.698E+01 0.224E+01 0.485E-01 -.137E-02 0.349E-02 -.328E-02
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-.144E+02 -.765E+02 0.433E+01 0.156E+02 0.820E+02 -.313E+01 -.119E+01 -.546E+01 -.120E+01 -.197E-03 -.116E-03 0.257E-03
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0.319E+02 -.546E+02 -.467E+02 -.357E+02 0.585E+02 0.483E+02 0.372E+01 -.389E+01 -.153E+01 -.112E-02 -.743E-03 0.643E-03
-.668E+02 -.399E+02 -.125E+02 0.714E+02 0.426E+02 0.107E+02 -.460E+01 -.268E+01 0.188E+01 0.135E-03 -.196E-05 -.113E-03
-.244E+02 0.273E+02 -.688E+02 0.258E+02 -.304E+02 0.734E+02 -.135E+01 0.310E+01 -.457E+01 -.398E-03 -.782E-03 0.221E-03
-.629E+02 -.312E+02 0.308E+02 0.660E+02 0.356E+02 -.324E+02 -.309E+01 -.440E+01 0.161E+01 -.720E-03 0.296E-03 -.481E-03
-.302E+02 0.588E+02 0.489E+02 0.309E+02 -.631E+02 -.527E+02 -.772E+00 0.430E+01 0.372E+01 0.144E-04 0.540E-03 -.953E-03
-.480E+02 0.400E+02 -.470E+02 0.497E+02 -.418E+02 0.521E+02 -.168E+01 0.174E+01 -.513E+01 -.170E-03 0.257E-03 -.113E-03
0.237E+02 -.711E+02 -.228E+02 -.228E+02 0.765E+02 0.238E+02 -.847E+00 -.541E+01 -.996E+00 -.344E-03 0.482E-03 -.655E-03
0.338E+02 0.265E+02 -.664E+02 -.340E+02 -.292E+02 0.713E+02 0.266E+00 0.275E+01 -.490E+01 0.835E-03 0.770E-03 0.388E-03
0.715E+02 0.159E+00 0.210E+02 -.765E+02 -.701E+00 -.236E+02 0.499E+01 0.545E+00 0.266E+01 0.123E-03 -.516E-03 0.261E-03
0.200E+02 0.503E+02 0.459E+01 -.201E+02 -.503E+02 -.463E+01 0.541E-01 0.745E-02 0.381E-01 -.401E-04 0.201E-03 0.914E-04
-----------------------------------------------------------------------------------------------
-.121E+02 -.348E+02 -.118E+02 0.533E-13 -.121E-12 -.657E-13 0.121E+02 0.348E+02 0.118E+02 -.382E-02 -.908E-02 -.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09503 6.38499 4.82688 0.013785 0.002815 -0.015033
5.71345 7.87995 4.53341 0.012584 -0.016588 0.011735
5.50625 6.02645 6.36635 0.008273 0.001722 0.019627
5.72133 5.24769 3.78509 -0.040110 0.010578 0.014812
3.49296 6.28892 4.52729 0.002806 -0.000496 -0.024540
5.48450 8.65609 3.35414 -0.010302 0.001762 -0.018386
6.03787 6.91629 7.35069 0.009664 0.007021 0.006926
7.11895 4.91668 3.79012 0.058270 -0.011310 0.014498
2.48981 6.85003 5.37432 -0.000350 0.014594 0.004527
5.71699 9.70391 3.58839 0.002739 0.016070 -0.000971
4.43565 8.58898 3.02270 -0.004921 -0.001665 0.000197
6.13753 8.31790 2.53295 0.002535 0.002316 -0.001740
5.29783 7.67825 7.64483 -0.007598 -0.015162 -0.002851
6.93839 7.43113 6.98051 -0.009737 -0.009229 0.003756
6.29858 6.31504 8.23280 0.002237 -0.001286 0.002101
7.71560 5.78805 3.47623 -0.012823 -0.003134 0.004305
7.26579 4.09739 3.07456 -0.009441 0.005274 0.000108
7.44395 4.58752 4.78966 -0.003675 0.006681 -0.019539
2.67110 7.92164 5.56961 -0.011623 -0.016742 -0.004585
2.44218 6.31274 6.33562 0.001348 0.005518 -0.005012
1.52468 6.74572 4.85906 -0.005617 0.002084 0.013071
4.83528 3.64228 4.10065 0.001955 -0.000822 -0.003005
-----------------------------------------------------------------------------------
total drift: -0.011392 -0.009270 0.000026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0857458243 eV
energy without entropy= -116.0293620419 energy(sigma->0) = -116.06695123
d Force = 0.2234328E-05[-0.204E-04, 0.248E-04] d Energy =-0.9869614E-05 0.121E-04
d Force = 0.2058904E+00[ 0.206E+00, 0.205E+00] d Ewald = 0.2058903E+00 0.152E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 319( 1) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1051798E-05 (-0.3308112E-03)
number of electron 57.0000059 magnetization
augmentation part 3.0690649 magnetization
free energy = -0.116085748400E+03 energy without entropy= -0.116029364753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 319( 2) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5478552E-05 (-0.6431253E-05)
number of electron 57.0000059 magnetization
augmentation part 3.0690649 magnetization
free energy = -0.116085753879E+03 energy without entropy= -0.116029370232E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5880 2 -79.7879 3 -79.7563 4 -80.2413 5 -79.7131
6 -58.8725 7 -58.8768 8 -58.9814 9 -58.9094 10 -41.0986
11 -41.1411 12 -41.1472 13 -41.1243 14 -41.0888 15 -41.1324
16 -41.3393 17 -41.2316 18 -41.1890 19 -41.1873 20 -41.1111
21 -41.1697 22 -39.1729
E-fermi : -3.0180 XC(G=0): -2.5275 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.4540 2.00000
3 -24.2617 2.00000
4 -24.2044 2.00000
5 -16.6850 2.00000
6 -16.1082 2.00000
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35 1.2075 -0.00000
36 1.3197 -0.00000
37 1.8401 -0.00000
38 1.9342 -0.00000
39 2.0597 -0.00000
40 2.0981 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.4544 2.00000
3 -24.2621 2.00000
4 -24.2048 2.00000
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21 -7.5622 2.00000
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23 -6.8233 2.00000
24 -6.5767 2.00000
25 -6.5124 2.00000
26 -6.2105 2.00000
27 -6.0108 2.00000
28 -5.7457 2.00000
29 -3.0161 0.98378
30 0.0090 -0.00000
31 0.2412 -0.00000
32 0.8153 -0.00000
33 1.0816 -0.00000
34 1.3352 -0.00000
35 1.3995 -0.00000
36 1.4410 -0.00000
37 1.6106 -0.00000
38 1.6277 -0.00000
39 1.8847 -0.00000
40 2.0604 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4544 2.00000
3 -24.2621 2.00000
4 -24.2049 2.00000
5 -16.6852 2.00000
6 -16.1086 2.00000
7 -16.0032 2.00000
8 -15.8830 2.00000
9 -12.5763 2.00000
10 -11.3971 2.00000
11 -11.2277 2.00000
12 -11.1623 2.00000
13 -10.3732 2.00000
14 -10.2207 2.00000
15 -10.1103 2.00000
16 -10.0666 2.00000
17 -10.0142 2.00000
18 -9.7758 2.00000
19 -9.6816 2.00000
20 -9.6016 2.00000
21 -7.5606 2.00000
22 -7.1459 2.00000
23 -6.8245 2.00000
24 -6.5763 2.00000
25 -6.5065 2.00000
26 -6.2075 2.00000
27 -6.0122 2.00000
28 -5.7445 2.00000
29 -3.0210 1.02510
30 -0.0802 -0.00000
31 0.3661 -0.00000
32 0.8915 -0.00000
33 0.9505 -0.00000
34 1.1826 -0.00000
35 1.1981 -0.00000
36 1.4681 -0.00000
37 1.5868 -0.00000
38 1.7160 -0.00000
39 2.0108 -0.00000
40 2.3011 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4544 2.00000
3 -24.2621 2.00000
4 -24.2049 2.00000
5 -16.6851 2.00000
6 -16.1080 2.00000
7 -16.0037 2.00000
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9 -12.5757 2.00000
10 -11.3967 2.00000
11 -11.2293 2.00000
12 -11.1623 2.00000
13 -10.3740 2.00000
14 -10.2234 2.00000
15 -10.1052 2.00000
16 -10.0671 2.00000
17 -10.0142 2.00000
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19 -9.6813 2.00000
20 -9.6017 2.00000
21 -7.5591 2.00000
22 -7.1455 2.00000
23 -6.8232 2.00000
24 -6.5765 2.00000
25 -6.5117 2.00000
26 -6.2098 2.00000
27 -6.0127 2.00000
28 -5.7446 2.00000
29 -3.0146 0.97109
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34 1.2408 -0.00000
35 1.3604 -0.00000
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37 1.5237 -0.00000
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4544 2.00000
3 -24.2621 2.00000
4 -24.2048 2.00000
5 -16.6845 2.00000
6 -16.1082 2.00000
7 -16.0031 2.00000
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11 -11.2276 2.00000
12 -11.1610 2.00000
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14 -10.2209 2.00000
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23 -6.8247 2.00000
24 -6.5759 2.00000
25 -6.5085 2.00000
26 -6.2073 2.00000
27 -6.0109 2.00000
28 -5.7452 2.00000
29 -3.0216 1.03044
30 0.1821 -0.00000
31 0.2990 -0.00000
32 0.5994 -0.00000
33 0.8009 -0.00000
34 1.1179 -0.00000
35 1.3384 -0.00000
36 1.4624 -0.00000
37 1.5307 -0.00000
38 1.8277 -0.00000
39 2.0225 -0.00000
40 2.1489 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4543 2.00000
3 -24.2622 2.00000
4 -24.2049 2.00000
5 -16.6849 2.00000
6 -16.1082 2.00000
7 -16.0037 2.00000
8 -15.8830 2.00000
9 -12.5757 2.00000
10 -11.3970 2.00000
11 -11.2290 2.00000
12 -11.1623 2.00000
13 -10.3728 2.00000
14 -10.2221 2.00000
15 -10.1080 2.00000
16 -10.0670 2.00000
17 -10.0142 2.00000
18 -9.7761 2.00000
19 -9.6811 2.00000
20 -9.6016 2.00000
21 -7.5607 2.00000
22 -7.1456 2.00000
23 -6.8247 2.00000
24 -6.5760 2.00000
25 -6.5075 2.00000
26 -6.2063 2.00000
27 -6.0124 2.00000
28 -5.7442 2.00000
29 -3.0202 1.01904
30 0.1471 -0.00000
31 0.2458 -0.00000
32 0.6255 -0.00000
33 0.7213 -0.00000
34 1.1075 -0.00000
35 1.4315 -0.00000
36 1.5163 -0.00000
37 1.7415 -0.00000
38 1.7838 -0.00000
39 1.9541 -0.00000
40 2.1433 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2255 2.00000
2 -24.4543 2.00000
3 -24.2621 2.00000
4 -24.2049 2.00000
5 -16.6843 2.00000
6 -16.1076 2.00000
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10 -11.3956 2.00000
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19 -9.6841 2.00000
20 -9.6017 2.00000
21 -7.5620 2.00000
22 -7.1402 2.00000
23 -6.8234 2.00000
24 -6.5765 2.00000
25 -6.5133 2.00000
26 -6.2099 2.00000
27 -6.0111 2.00000
28 -5.7452 2.00000
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34 1.0947 -0.00000
35 1.4114 -0.00000
36 1.6839 -0.00000
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38 1.8141 -0.00000
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40 2.1790 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2252 2.00000
2 -24.4540 2.00000
3 -24.2617 2.00000
4 -24.2045 2.00000
5 -16.6841 2.00000
6 -16.1076 2.00000
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8 -15.8845 2.00000
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10 -11.3956 2.00000
11 -11.2287 2.00000
12 -11.1608 2.00000
13 -10.3741 2.00000
14 -10.2219 2.00000
15 -10.1083 2.00000
16 -10.0653 2.00000
17 -10.0138 2.00000
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19 -9.6834 2.00000
20 -9.6015 2.00000
21 -7.5630 2.00000
22 -7.1399 2.00000
23 -6.8244 2.00000
24 -6.5750 2.00000
25 -6.5084 2.00000
26 -6.2057 2.00000
27 -6.0104 2.00000
28 -5.7439 2.00000
29 -3.0205 1.02128
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31 0.4229 -0.00000
32 0.5142 -0.00000
33 0.7006 -0.00000
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35 0.9802 -0.00000
36 1.1922 -0.00000
37 1.3703 -0.00000
38 2.0927 -0.00000
39 2.2217 -0.00000
40 2.3320 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.193 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.002
0.001 0.001 0.001 0.001 4.346 0.001 0.002 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.001 0.002
-0.005 -0.007 0.001 8.110 0.002 0.001 15.140 0.003
0.001 0.001 0.001 0.002 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.883 -6.845 0.019 0.114 -0.068 -0.013 -0.048 0.025
-6.845 3.821 0.028 -0.054 0.039 -0.001 0.024 -0.014
0.019 0.028 5.772 0.041 0.220 -1.892 -0.025 -0.100
0.114 -0.054 0.041 5.920 0.344 -0.025 -1.944 -0.147
-0.068 0.039 0.220 0.344 5.948 -0.100 -0.147 -1.934
-0.013 -0.001 -1.892 -0.025 -0.100 0.644 0.011 0.040
-0.048 0.024 -0.025 -1.944 -0.147 0.011 0.663 0.058
0.025 -0.014 -0.100 -0.147 -1.934 0.040 0.058 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 819.17808 363.53228 618.21154 -183.88466 56.31802 -77.51314
Hartree 1505.90664 1178.29717 1344.78810 -131.85404 30.41535 -67.55951
E(xc) -233.54155 -233.62577 -233.58421 -0.02185 0.09343 -0.00712
Local -2942.91316 -2171.51952 -2582.82419 310.85225 -81.51972 145.84794
n-local -115.72840 -119.75012 -117.46264 -1.40620 0.58025 -0.21076
augment 21.78826 22.76648 22.06401 0.38018 -0.35772 -0.00658
Kinetic 929.50167 944.08903 932.96274 5.85593 -5.50744 -0.51060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5609239 -3.9629079 -3.5971136 -0.0783851 0.0221658 0.0402394
in kB -5.7052315 -6.3492812 -5.7632139 -0.1255868 0.0355135 0.0644707
external PRESSURE = -5.9392422 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.132E+02 0.203E+02 0.418E+01 -.135E+02 -.181E+02 -.301E+01 0.280E+00 -.221E+01 -.118E+01 -.180E-02 0.128E-02 0.114E-02
-.124E+03 -.195E+03 -.472E+02 0.143E+03 0.205E+03 0.732E+02 -.188E+02 -.101E+02 -.261E+02 -.152E-01 0.102E-01 0.139E-01
-.699E+01 0.174E+03 -.186E+03 0.130E+01 -.207E+03 0.192E+03 0.570E+01 0.325E+02 -.627E+01 0.434E-02 0.770E-02 0.127E-01
0.401E+02 0.169E+03 0.184E+03 -.639E+02 -.181E+03 -.206E+03 0.237E+02 0.121E+02 0.216E+02 0.403E-02 0.531E-03 0.168E-02
0.193E+03 0.954E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.721E+01 0.184E+02 0.296E+02 -.414E-04 -.598E-02 0.101E-02
-.136E+01 -.161E+03 0.155E+03 0.332E+00 0.166E+03 -.161E+03 0.102E+01 -.417E+01 0.552E+01 -.174E-02 0.420E-03 -.254E-02
-.796E+02 -.798E+02 -.189E+03 0.824E+02 0.841E+02 0.194E+03 -.277E+01 -.425E+01 -.491E+01 0.288E-02 0.413E-02 -.124E-02
-.190E+03 0.101E+03 0.544E+02 0.197E+03 -.103E+03 -.545E+02 -.698E+01 0.224E+01 0.475E-01 0.232E-02 -.419E-02 0.331E-02
0.190E+03 -.547E+02 -.849E+02 -.195E+03 0.570E+02 0.889E+02 0.510E+01 -.236E+01 -.401E+01 -.343E-03 -.493E-03 0.709E-03
-.144E+02 -.765E+02 0.432E+01 0.156E+02 0.820E+02 -.311E+01 -.119E+01 -.546E+01 -.120E+01 0.169E-04 0.577E-03 -.303E-03
0.592E+02 -.261E+02 0.447E+02 -.646E+02 0.258E+02 -.464E+02 0.534E+01 0.298E+00 0.173E+01 -.555E-03 0.180E-03 -.503E-03
-.397E+02 -.699E+01 0.676E+02 0.430E+02 0.532E+01 -.718E+02 -.330E+01 0.167E+01 0.418E+01 -.240E-03 -.299E-03 -.499E-03
0.319E+02 -.546E+02 -.468E+02 -.357E+02 0.585E+02 0.483E+02 0.372E+01 -.389E+01 -.153E+01 0.132E-02 0.351E-03 -.654E-03
-.668E+02 -.400E+02 -.126E+02 0.714E+02 0.426E+02 0.107E+02 -.459E+01 -.268E+01 0.188E+01 -.753E-03 -.207E-03 0.460E-03
-.244E+02 0.273E+02 -.688E+02 0.258E+02 -.304E+02 0.734E+02 -.135E+01 0.310E+01 -.457E+01 0.180E-03 0.111E-02 -.535E-03
-.629E+02 -.312E+02 0.308E+02 0.660E+02 0.356E+02 -.324E+02 -.309E+01 -.441E+01 0.161E+01 0.948E-03 -.994E-04 0.321E-03
-.302E+02 0.588E+02 0.490E+02 0.309E+02 -.631E+02 -.527E+02 -.774E+00 0.430E+01 0.372E+01 0.654E-04 -.742E-03 0.669E-03
-.480E+02 0.401E+02 -.470E+02 0.497E+02 -.418E+02 0.521E+02 -.168E+01 0.174E+01 -.512E+01 0.253E-03 -.332E-03 0.289E-03
0.237E+02 -.711E+02 -.228E+02 -.228E+02 0.765E+02 0.238E+02 -.846E+00 -.540E+01 -.992E+00 0.378E-03 -.644E-03 0.584E-03
0.338E+02 0.265E+02 -.665E+02 -.340E+02 -.292E+02 0.714E+02 0.263E+00 0.275E+01 -.490E+01 -.599E-03 -.497E-03 -.434E-03
0.715E+02 0.202E+00 0.210E+02 -.765E+02 -.748E+00 -.236E+02 0.499E+01 0.548E+00 0.266E+01 0.208E-03 0.433E-03 -.128E-03
0.200E+02 0.503E+02 0.457E+01 -.201E+02 -.503E+02 -.462E+01 0.541E-01 0.752E-02 0.382E-01 -.243E-03 -.359E-03 -.148E-03
-----------------------------------------------------------------------------------------------
-.121E+02 -.348E+02 -.118E+02 -.298E-12 0.192E-12 0.719E-13 0.121E+02 0.348E+02 0.118E+02 -.454E-02 0.131E-01 0.299E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09506 6.38502 4.82676 0.011568 0.001573 -0.014562
5.71377 7.87976 4.53319 0.010008 -0.014699 0.015562
5.50619 6.02634 6.36617 0.010164 0.003555 0.023328
5.72121 5.24764 3.78501 -0.038334 0.010605 0.015293
3.49295 6.28908 4.52727 0.005045 -0.002976 -0.025480
5.48457 8.65611 3.35426 -0.009987 0.001106 -0.021728
6.03768 6.91605 7.35076 0.011976 0.009843 0.005356
7.11883 4.91679 3.78992 0.059696 -0.012888 0.013965
2.48982 6.85011 5.37431 0.001175 0.017960 0.005182
5.71683 9.70389 3.58863 0.003196 0.016852 -0.000870
4.43576 8.58878 3.02283 -0.005369 -0.001292 -0.000209
6.13760 8.31821 2.53291 0.002454 0.002419 -0.001499
5.29753 7.67790 7.64511 -0.007307 -0.016151 -0.003548
6.93817 7.43125 6.98063 -0.011368 -0.010787 0.003868
6.29869 6.31479 8.23278 0.001409 -0.002466 0.001512
7.71541 5.78818 3.47617 -0.012710 -0.001913 0.003591
7.26599 4.09760 3.07426 -0.011127 0.006009 0.000481
7.44399 4.58755 4.78939 -0.004185 0.006633 -0.019557
2.67079 7.92199 5.56899 -0.012477 -0.019802 -0.004828
2.44276 6.31330 6.33589 0.000870 0.004708 -0.004828
1.52463 6.74505 4.85937 -0.006503 0.002907 0.012444
4.83547 3.64226 4.10125 0.001808 -0.001196 -0.003472
-----------------------------------------------------------------------------------
total drift: -0.014181 -0.005854 0.005160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0857538786 eV
energy without entropy= -116.0293702321 energy(sigma->0) = -116.06695933
d Force = 0.5349187E-05[ 0.152E-05, 0.917E-05] d Energy = 0.8054300E-05-0.271E-05
d Force =-0.9290578E-01[-0.928E-01,-0.930E-01] d Ewald =-0.9290575E-01-0.389E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 320( 1) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9016894E-04 (-0.2606177E-02)
number of electron 57.0000059 magnetization
augmentation part 3.0688835 magnetization
free energy = -0.116085838569E+03 energy without entropy= -0.116029455056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 320( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5049726E-04 (-0.5960045E-04)
number of electron 57.0000059 magnetization
augmentation part 3.0687901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
1.0757
free energy = -0.116085889066E+03 energy without entropy= -0.116029505498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 320( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.3466514E-05 (-0.1021906E-05)
number of electron 57.0000059 magnetization
augmentation part 3.0687901 magnetization
free energy = -0.116085885600E+03 energy without entropy= -0.116029502024E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5853 2 -79.7880 3 -79.7526 4 -80.2392 5 -79.7108
6 -58.8729 7 -58.8766 8 -58.9820 9 -58.9087 10 -41.0975
11 -41.1445 12 -41.1485 13 -41.1236 14 -41.0896 15 -41.1320
16 -41.3465 17 -41.2352 18 -41.1988 19 -41.1909 20 -41.1115
21 -41.1695 22 -39.1727
E-fermi : -3.0169 XC(G=0): -2.5293 alpha+bet : -1.2992
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2213 2.00000
2 -24.4472 2.00000
3 -24.2578 2.00000
4 -24.2023 2.00000
5 -16.6856 2.00000
6 -16.1104 2.00000
7 -16.0026 2.00000
8 -15.8856 2.00000
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10 -11.3947 2.00000
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36 1.3187 -0.00000
37 1.8387 -0.00000
38 1.9327 -0.00000
39 2.0578 -0.00000
40 2.0973 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2218 2.00000
2 -24.4476 2.00000
3 -24.2583 2.00000
4 -24.2027 2.00000
5 -16.6851 2.00000
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23 -6.8262 2.00000
24 -6.5753 2.00000
25 -6.5140 2.00000
26 -6.2112 2.00000
27 -6.0104 2.00000
28 -5.7451 2.00000
29 -3.0150 0.98375
30 0.0076 -0.00000
31 0.2411 -0.00000
32 0.8151 -0.00000
33 1.0796 -0.00000
34 1.3347 -0.00000
35 1.3992 -0.00000
36 1.4400 -0.00000
37 1.6075 -0.00000
38 1.6265 -0.00000
39 1.8845 -0.00000
40 2.0603 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2218 2.00000
2 -24.4476 2.00000
3 -24.2582 2.00000
4 -24.2028 2.00000
5 -16.6858 2.00000
6 -16.1108 2.00000
7 -16.0029 2.00000
8 -15.8858 2.00000
9 -12.5745 2.00000
10 -11.3954 2.00000
11 -11.2262 2.00000
12 -11.1595 2.00000
13 -10.3730 2.00000
14 -10.2199 2.00000
15 -10.1093 2.00000
16 -10.0658 2.00000
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18 -9.7761 2.00000
19 -9.6798 2.00000
20 -9.6010 2.00000
21 -7.5650 2.00000
22 -7.1472 2.00000
23 -6.8274 2.00000
24 -6.5748 2.00000
25 -6.5083 2.00000
26 -6.2081 2.00000
27 -6.0118 2.00000
28 -5.7439 2.00000
29 -3.0199 1.02514
30 -0.0806 -0.00000
31 0.3638 -0.00000
32 0.8910 -0.00000
33 0.9495 -0.00000
34 1.1819 -0.00000
35 1.1978 -0.00000
36 1.4674 -0.00000
37 1.5860 -0.00000
38 1.7154 -0.00000
39 2.0085 -0.00000
40 2.3004 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.4476 2.00000
3 -24.2582 2.00000
4 -24.2028 2.00000
5 -16.6857 2.00000
6 -16.1102 2.00000
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11 -11.2278 2.00000
12 -11.1594 2.00000
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14 -10.2226 2.00000
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22 -7.1468 2.00000
23 -6.8261 2.00000
24 -6.5751 2.00000
25 -6.5134 2.00000
26 -6.2104 2.00000
27 -6.0122 2.00000
28 -5.7439 2.00000
29 -3.0135 0.97107
30 0.0142 -0.00000
31 0.1180 -0.00000
32 0.9082 -0.00000
33 1.1617 -0.00000
34 1.2407 -0.00000
35 1.3593 -0.00000
36 1.4504 -0.00000
37 1.5230 -0.00000
38 1.7185 -0.00000
39 1.7802 -0.00000
40 2.2306 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.4476 2.00000
3 -24.2583 2.00000
4 -24.2027 2.00000
5 -16.6850 2.00000
6 -16.1104 2.00000
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25 -6.5102 2.00000
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28 -5.7445 2.00000
29 -3.0205 1.03046
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33 0.8000 -0.00000
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35 1.3377 -0.00000
36 1.4623 -0.00000
37 1.5297 -0.00000
38 1.8268 -0.00000
39 2.0203 -0.00000
40 2.1466 -0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2217 2.00000
2 -24.4475 2.00000
3 -24.2583 2.00000
4 -24.2028 2.00000
5 -16.6855 2.00000
6 -16.1104 2.00000
7 -16.0034 2.00000
8 -15.8858 2.00000
9 -12.5739 2.00000
10 -11.3953 2.00000
11 -11.2275 2.00000
12 -11.1595 2.00000
13 -10.3727 2.00000
14 -10.2212 2.00000
15 -10.1070 2.00000
16 -10.0661 2.00000
17 -10.0131 2.00000
18 -9.7765 2.00000
19 -9.6793 2.00000
20 -9.6010 2.00000
21 -7.5652 2.00000
22 -7.1468 2.00000
23 -6.8276 2.00000
24 -6.5745 2.00000
25 -6.5092 2.00000
26 -6.2069 2.00000
27 -6.0120 2.00000
28 -5.7435 2.00000
29 -3.0192 1.01906
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31 0.2451 -0.00000
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34 1.1066 -0.00000
35 1.4311 -0.00000
36 1.5160 -0.00000
37 1.7400 -0.00000
38 1.7832 -0.00000
39 1.9528 -0.00000
40 2.1432 -0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2218 2.00000
2 -24.4475 2.00000
3 -24.2582 2.00000
4 -24.2028 2.00000
5 -16.6849 2.00000
6 -16.1098 2.00000
7 -16.0034 2.00000
8 -15.8875 2.00000
9 -12.5730 2.00000
10 -11.3939 2.00000
11 -11.2277 2.00000
12 -11.1583 2.00000
13 -10.3753 2.00000
14 -10.2226 2.00000
15 -10.1053 2.00000
16 -10.0649 2.00000
17 -10.0132 2.00000
18 -9.7752 2.00000
19 -9.6823 2.00000
20 -9.6011 2.00000
21 -7.5664 2.00000
22 -7.1415 2.00000
23 -6.8263 2.00000
24 -6.5751 2.00000
25 -6.5150 2.00000
26 -6.2105 2.00000
27 -6.0107 2.00000
28 -5.7446 2.00000
29 -3.0143 0.97805
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34 1.0937 -0.00000
35 1.4113 -0.00000
36 1.6830 -0.00000
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38 1.8126 -0.00000
39 2.0000 -0.00000
40 2.1761 -0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.2214 2.00000
2 -24.4472 2.00000
3 -24.2578 2.00000
4 -24.2024 2.00000
5 -16.6847 2.00000
6 -16.1098 2.00000
7 -16.0032 2.00000
8 -15.8873 2.00000
9 -12.5727 2.00000
10 -11.3939 2.00000
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14 -10.2210 2.00000
15 -10.1073 2.00000
16 -10.0644 2.00000
17 -10.0128 2.00000
18 -9.7756 2.00000
19 -9.6816 2.00000
20 -9.6009 2.00000
21 -7.5674 2.00000
22 -7.1412 2.00000
23 -6.8273 2.00000
24 -6.5735 2.00000
25 -6.5102 2.00000
26 -6.2064 2.00000
27 -6.0099 2.00000
28 -5.7432 2.00000
29 -3.0194 1.02130
30 0.3986 -0.00000
31 0.4225 -0.00000
32 0.5138 -0.00000
33 0.6990 -0.00000
34 0.9167 -0.00000
35 0.9784 -0.00000
36 1.1914 -0.00000
37 1.3666 -0.00000
38 2.0918 -0.00000
39 2.2212 -0.00000
40 2.3313 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.608 27.364 -0.005 -0.003 0.001 -0.010 -0.005 0.001
27.364 38.192 -0.008 -0.004 0.001 -0.014 -0.007 0.001
-0.005 -0.008 4.347 0.000 0.001 8.109 0.001 0.001
-0.003 -0.004 0.000 4.347 0.001 0.001 8.110 0.001
0.001 0.001 0.001 0.001 4.346 0.001 0.001 8.109
-0.010 -0.014 8.109 0.001 0.001 15.138 0.002 0.002
-0.005 -0.007 0.001 8.110 0.001 0.002 15.139 0.003
0.001 0.001 0.001 0.001 8.109 0.002 0.003 15.137
total augmentation occupancy for first ion, spin component: 1
12.887 -6.848 0.019 0.103 -0.064 -0.013 -0.044 0.024
-6.848 3.823 0.028 -0.048 0.036 -0.001 0.022 -0.013
0.019 0.028 5.782 0.046 0.221 -1.895 -0.027 -0.100
0.103 -0.048 0.046 5.917 0.340 -0.027 -1.943 -0.145
-0.064 0.036 0.221 0.340 5.947 -0.100 -0.145 -1.934
-0.013 -0.001 -1.895 -0.027 -0.100 0.645 0.012 0.040
-0.044 0.022 -0.027 -1.943 -0.145 0.012 0.663 0.057
0.024 -0.013 -0.100 -0.145 -1.934 0.040 0.057 0.656
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.24753 12.24753 12.24753
Ewald 818.87237 363.62967 618.34955 -183.76332 56.31662 -77.62709
Hartree 1505.88367 1178.17214 1344.93929 -131.86946 30.38150 -67.61545
E(xc) -233.54263 -233.62658 -233.58412 -0.02147 0.09283 -0.00658
Local -2942.63306 -2171.46197 -2583.10914 310.77552 -81.48913 146.01892
n-local -115.71758 -119.72696 -117.46236 -1.40995 0.58807 -0.22013
augment 21.78620 22.76233 22.06134 0.37973 -0.35788 -0.00628
Kinetic 929.50511 944.08592 932.96860 5.85061 -5.50685 -0.51110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5983812 -3.9179093 -3.5893157 -0.0583385 0.0251599 0.0322895
in kB -5.7652448 -6.2771855 -5.7507202 -0.0934686 0.0403106 0.0517335
external PRESSURE = -5.9310502 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.133E+02 0.203E+02 0.404E+01 -.136E+02 -.181E+02 -.290E+01 0.255E+00 -.220E+01 -.113E+01 -.280E-03 0.280E-02 0.121E-02
-.124E+03 -.195E+03 -.471E+02 0.143E+03 0.205E+03 0.731E+02 -.188E+02 -.100E+02 -.260E+02 -.184E-01 0.256E-01 0.387E-02
-.698E+01 0.174E+03 -.186E+03 0.128E+01 -.207E+03 0.192E+03 0.570E+01 0.325E+02 -.624E+01 0.184E-02 0.700E-02 0.228E-02
0.399E+02 0.169E+03 0.184E+03 -.636E+02 -.181E+03 -.206E+03 0.237E+02 0.121E+02 0.216E+02 0.310E-01 -.926E-02 -.807E-02
0.193E+03 0.953E+02 0.139E+03 -.200E+03 -.114E+03 -.168E+03 0.722E+01 0.184E+02 0.296E+02 -.408E-02 -.356E-02 0.976E-02
-.132E+01 -.162E+03 0.155E+03 0.288E+00 0.166E+03 -.161E+03 0.103E+01 -.418E+01 0.552E+01 0.110E-03 0.183E-02 -.147E-02
-.795E+02 -.798E+02 -.189E+03 0.823E+02 0.840E+02 0.194E+03 -.277E+01 -.425E+01 -.491E+01 0.396E-02 0.519E-02 -.662E-03
-.189E+03 0.101E+03 0.545E+02 0.196E+03 -.103E+03 -.545E+02 -.699E+01 0.224E+01 0.414E-01 0.230E-03 -.432E-02 0.111E-02
0.190E+03 -.547E+02 -.849E+02 -.195E+03 0.570E+02 0.889E+02 0.510E+01 -.236E+01 -.401E+01 -.250E-02 -.211E-02 0.313E-03
-.144E+02 -.765E+02 0.428E+01 0.156E+02 0.820E+02 -.307E+01 -.119E+01 -.546E+01 -.121E+01 0.965E-04 -.255E-03 -.700E-03
0.593E+02 -.261E+02 0.447E+02 -.646E+02 0.258E+02 -.464E+02 0.535E+01 0.302E+00 0.173E+01 0.145E-03 0.844E-03 -.544E-03
-.397E+02 -.704E+01 0.676E+02 0.430E+02 0.537E+01 -.718E+02 -.330E+01 0.167E+01 0.419E+01 -.304E-03 -.231E-03 0.229E-04
0.320E+02 -.546E+02 -.468E+02 -.357E+02 0.584E+02 0.483E+02 0.372E+01 -.389E+01 -.153E+01 0.102E-02 0.173E-02 -.502E-03
-.668E+02 -.400E+02 -.126E+02 0.714E+02 0.427E+02 0.107E+02 -.459E+01 -.268E+01 0.188E+01 0.667E-03 0.457E-03 -.109E-03
-.245E+02 0.273E+02 -.688E+02 0.258E+02 -.304E+02 0.734E+02 -.135E+01 0.310E+01 -.457E+01 0.615E-03 0.801E-03 0.430E-03
-.629E+02 -.312E+02 0.308E+02 0.660E+02 0.357E+02 -.325E+02 -.309E+01 -.442E+01 0.161E+01 0.140E-02 -.212E-03 0.617E-04
-.302E+02 0.588E+02 0.490E+02 0.309E+02 -.630E+02 -.527E+02 -.773E+00 0.430E+01 0.372E+01 0.179E-03 -.920E-03 0.805E-03
-.480E+02 0.401E+02 -.470E+02 0.497E+02 -.418E+02 0.522E+02 -.168E+01 0.174E+01 -.514E+01 0.721E-03 -.653E-03 0.535E-03
0.237E+02 -.712E+02 -.227E+02 -.229E+02 0.766E+02 0.237E+02 -.842E+00 -.541E+01 -.986E+00 0.545E-03 0.280E-03 0.116E-02
0.337E+02 0.264E+02 -.665E+02 -.340E+02 -.291E+02 0.714E+02 0.256E+00 0.274E+01 -.490E+01 -.164E-02 -.118E-02 -.230E-03
0.715E+02 0.318E+00 0.209E+02 -.765E+02 -.874E+00 -.236E+02 0.499E+01 0.559E+00 0.265E+01 -.511E-03 0.700E-03 -.583E-03
0.200E+02 0.503E+02 0.454E+01 -.201E+02 -.503E+02 -.458E+01 0.542E-01 0.753E-02 0.382E-01 0.443E-04 -.105E-02 -.628E-03
-----------------------------------------------------------------------------------------------
-.120E+02 -.348E+02 -.119E+02 0.284E-13 -.711E-13 -.115E-13 0.120E+02 0.348E+02 0.119E+02 0.149E-01 0.235E-01 0.806E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.09533 6.38512 4.82625 -0.001511 -0.003499 0.009134
5.71471 7.87907 4.53290 0.012364 0.002622 0.006433
5.50619 6.02612 6.36608 0.008013 0.002494 0.014038
5.72032 5.24769 3.78504 0.001943 -0.010846 0.003440
3.49300 6.28943 4.52682 0.002489 0.003936 -0.018729
5.48459 8.65617 3.35422 0.000283 0.003544 -0.010591
6.03740 6.91559 7.35101 0.007283 0.008047 0.005331
7.11943 4.91689 3.78962 0.012917 -0.006929 -0.001191
2.48987 6.85057 5.37436 0.004792 0.005273 -0.004124
5.71646 9.70410 3.58921 0.001316 0.011353 -0.001688
4.43594 8.58828 3.02315 -0.011548 -0.001721 -0.001897
6.13780 8.31902 2.53280 0.002998 0.002120 -0.003351
5.29667 7.67678 7.64573 -0.005292 -0.016320 -0.002391
6.93745 7.43137 6.98097 -0.009236 -0.008464 0.003394
6.29898 6.31412 8.23276 0.000393 -0.002051 0.000184
7.71476 5.78848 3.47607 -0.004055 0.010140 -0.000181
7.26632 4.09820 3.07352 -0.012038 0.003704 -0.000920
7.44404 4.58772 4.78843 0.001973 -0.000026 0.000347
2.66985 7.92255 5.56741 -0.011156 -0.011053 -0.003637
2.44419 6.31475 6.33649 0.002211 0.004743 -0.003186
1.52442 6.74344 4.86032 -0.006109 0.004139 0.012937
4.83597 3.64220 4.10269 0.001972 -0.001208 -0.003352
-----------------------------------------------------------------------------------
total drift: -0.015480 -0.005555 0.004126
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -116.0858855997 eV
energy without entropy= -116.0295020239 energy(sigma->0) = -116.06709107
d Force = 0.1279126E-03[ 0.721E-04, 0.184E-03] d Energy = 0.1317211E-03-0.381E-05
d Force = 0.7030637E-01[ 0.707E-01, 0.699E-01] d Ewald = 0.7030632E-01 0.444E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000132 1 .order -0.000128 -0.000184 -0.000072
(g-gl).g = 0.328E-03 g.g = 0.567E-03 gl.gl = 0.534E-03
g(Force) = 0.567E-03 g(Stress)= 0.000E+00 ortho = 0.192E-04
gamma = 0.61543
trial = 0.31776
opt step = 0.52269 (harmonic = 0.52269) maximal distance =0.00238264
next E = -116.085905 (d E = -0.00015)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 0.6 %
volume of typ 2: 0.7 %
volume of typ 3: 0.8 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.637 0.981 0.484 2.102
2 1.238 2.937 0.012 4.187
3 1.235 2.945 0.012 4.192
4 1.251 2.899 0.012 4.162
5 1.239 2.940 0.012 4.191
6 0.667 1.449 0.040 2.156
7 0.667 1.447 0.040 2.154
8 0.668 1.450 0.039 2.157
9 0.666 1.448 0.040 2.155
10 0.167 0.002 0.000 0.169
11 0.166 0.002 0.000 0.168
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.169
14 0.166 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.166 0.002 0.000 0.169
18 0.166 0.002 0.000 0.168
19 0.166 0.002 0.000 0.168
20 0.166 0.002 0.000 0.168
21 0.167 0.002 0.000 0.169
22 0.103 0.000 0.000 0.103
--------------------------------------------------
tot 10.37 18.52 0.69 29.58
total amount of memory used by VASP MPI-rank0 87787. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1861. kBytes
fftplans : 9085. kBytes
grid : 23320. kBytes
one-center: 67. kBytes
wavefun : 23454. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1194.377
User time (sec): 920.029
System time (sec): 274.347
Elapsed time (sec): 1204.305
Maximum memory used (kb): 712684.
Average memory used (kb): N/A
Minor page faults: 6364789
Major page faults: 9
Voluntary context switches: 171932