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 2025.04.29 20:23:40
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 = H2O hydrolysis H-Si HO-B(-Si)3 surface (pair job 1808)
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 = 200
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 0.82 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
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 B 06Sep2000
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (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: H2O hydrolysis H-Si HO-B(-Si)3 surface (
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 0.167 0.246 0.360- 2 2.36 3 2.37 15 2.37 10 2.39
2 0.166 0.323 0.115- 16 2.35 4 2.35 1 2.36 9 2.36
3 0.416 0.245 0.617- 4 2.36 1 2.37 13 2.37 12 2.38
4 0.416 0.323 0.861- 2 2.35 14 2.35 3 2.36 11 2.37
5 0.182 0.554 0.360- 38 1.43 31 1.97 7 2.36 6 2.41 18 2.43
6 0.415 0.545 0.656- 31 1.94 8 2.29 5 2.41 17 2.42
7 0.156 0.476 0.117- 8 2.34 9 2.36 5 2.36 20 2.37
8 0.415 0.469 0.893- 6 2.29 19 2.33 7 2.34 11 2.36
9 0.161 0.399 0.363- 23 2.34 11 2.36 7 2.36 2 2.36
10 0.170 0.167 0.115- 26 1.69 12 2.36 24 2.36 1 2.39
11 0.415 0.399 0.608- 8 2.36 9 2.36 21 2.36 4 2.37
12 0.420 0.167 0.860- 27 1.69 22 2.36 10 2.36 3 2.38
13 0.666 0.246 0.360- 14 2.36 3 2.37 15 2.37 22 2.39
14 0.665 0.323 0.115- 16 2.35 4 2.35 13 2.36 21 2.36
15 0.916 0.246 0.616- 16 2.36 13 2.37 1 2.37 24 2.39
16 0.915 0.323 0.866- 2 2.35 14 2.35 23 2.36 15 2.36
17 0.648 0.552 0.358- 31 1.97 19 2.35 6 2.42 18 2.43
18 0.914 0.561 0.599- 25 1.65 17 2.43 5 2.43 20 2.45
19 0.675 0.476 0.114- 8 2.33 17 2.35 21 2.36 20 2.36
20 0.916 0.480 0.842- 19 2.36 23 2.36 7 2.37 18 2.45
21 0.670 0.399 0.364- 23 2.34 19 2.36 11 2.36 14 2.36
22 0.670 0.167 0.115- 28 1.69 12 2.36 24 2.36 13 2.39
23 0.916 0.400 0.620- 9 2.34 21 2.34 16 2.36 20 2.36
24 0.920 0.168 0.860- 29 1.69 22 2.36 10 2.36 15 2.39
25 0.914 0.611 0.794- 36 1.00 18 1.65
26 0.179 0.116 0.313- 32 1.01 10 1.69
27 0.430 0.116 0.662- 33 1.01 12 1.69
28 0.680 0.116 0.313- 34 1.00 22 1.69
29 0.930 0.116 0.662- 35 1.01 24 1.69
30 0.355 0.640 0.289- 37 1.05 31 1.51
31 0.416 0.585 0.352- 30 1.51 6 1.94 5 1.97 17 1.97
32 0.080 0.113 0.434- 26 1.01
33 0.331 0.113 0.541- 27 1.01
34 0.581 0.113 0.433- 28 1.00
35 0.831 0.113 0.541- 29 1.01
36 0.809 0.635 0.792- 25 1.00
37 0.402 0.667 0.422- 30 1.05
38 0.207 0.599 0.207- 5 1.43
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.166803410 0.245684850 0.360000920
0.166101540 0.322674100 0.114686870
0.416408940 0.245458910 0.617373370
0.415513220 0.322677140 0.860971960
0.181960170 0.553561630 0.359756870
0.414637410 0.544588120 0.656400910
0.155601910 0.476347220 0.117306150
0.414988930 0.469458070 0.893185360
0.161201040 0.399376480 0.362774780
0.170076000 0.167310130 0.115225970
0.415472430 0.399092070 0.608215040
0.420052720 0.167044810 0.860343520
0.665961030 0.245558530 0.359832760
0.664876890 0.322581150 0.114952420
0.916312700 0.246190300 0.616251970
0.915449770 0.322762140 0.865921280
0.648130900 0.552037330 0.358346910
0.914058840 0.561367840 0.598593100
0.675303630 0.475579230 0.114453800
0.915998100 0.479782960 0.842259650
0.670303330 0.399184530 0.363502920
0.670122770 0.167220180 0.115028570
0.916031610 0.399502680 0.619566570
0.920122550 0.167604870 0.859934440
0.913619810 0.611254580 0.793750610
0.179439450 0.115636650 0.312744360
0.429870480 0.115603170 0.661568190
0.680121490 0.115554120 0.312506640
0.929799000 0.116085370 0.661555510
0.355494500 0.640209060 0.289141250
0.416127340 0.585276320 0.352220070
0.080425180 0.112924310 0.433795190
0.330702730 0.112738430 0.540868030
0.580924990 0.112694310 0.433073970
0.830657820 0.113156110 0.540792200
0.809209290 0.635211820 0.792274170
0.402089130 0.666817230 0.422416280
0.206989920 0.598970660 0.207365110
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 92
number of dos NEDOS = 301 number of ions NIONS = 38
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 24 6 1 7
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 a.u.
SYSTEM = H2O hydrolysis H-Si HO-B(-Si)3 surface (
POSCAR = H2O hydrolysis H-Si HO-B(-Si)3 surface (
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. 12.50 41.30 8.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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= -0.134E-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 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.27E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.67 186.76
Fermi-wavevector in a.u.,A,eV,Ry = 0.839878 1.587140 9.597485 0.705395
Thomas-Fermi vector in A = 1.954169
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 21
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 : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.16680341 0.24568485 0.36000092
0.16610154 0.32267410 0.11468687
0.41640894 0.24545891 0.61737337
0.41551322 0.32267714 0.86097196
0.18196017 0.55356163 0.35975687
0.41463741 0.54458812 0.65640091
0.15560191 0.47634722 0.11730615
0.41498893 0.46945807 0.89318536
0.16120104 0.39937648 0.36277478
0.17007600 0.16731013 0.11522597
0.41547243 0.39909207 0.60821504
0.42005272 0.16704481 0.86034352
0.66596103 0.24555853 0.35983276
0.66487689 0.32258115 0.11495242
0.91631270 0.24619030 0.61625197
0.91544977 0.32276214 0.86592128
0.64813090 0.55203733 0.35834691
0.91405884 0.56136784 0.59859310
0.67530363 0.47557923 0.11445380
0.91599810 0.47978296 0.84225965
0.67030333 0.39918453 0.36350292
0.67012277 0.16722018 0.11502857
0.91603161 0.39950268 0.61956657
0.92012255 0.16760487 0.85993444
0.91361981 0.61125458 0.79375061
0.17943945 0.11563665 0.31274436
0.42987048 0.11560317 0.66156819
0.68012149 0.11555412 0.31250664
0.92979900 0.11608537 0.66155551
0.35549450 0.64020906 0.28914125
0.41612734 0.58527632 0.35222007
0.08042518 0.11292431 0.43379519
0.33070273 0.11273843 0.54086803
0.58092499 0.11269431 0.43307397
0.83065782 0.11315611 0.54079220
0.80920929 0.63521182 0.79227417
0.40208913 0.66681723 0.42241628
0.20698992 0.59897066 0.20736511
position of ions in cartesian coordinates (Angst):
1.27823121 6.22226365 1.95071179
1.27285271 8.17210879 0.62144571
3.19098335 6.21654145 3.34531786
3.18411936 8.17218578 4.66528849
1.39437898 14.01961255 1.94938937
3.17740794 13.79234764 3.55679366
1.19239300 12.06406496 0.63563862
3.18010167 11.88958897 4.83984099
1.23529969 10.11468861 1.96574231
1.30330940 4.23732981 0.62436690
3.18380678 10.10748558 3.29569226
3.21890600 4.23061027 4.66188321
5.10332597 6.21906444 1.94980059
5.09501810 8.16975472 0.62288463
7.02179585 6.23506478 3.33924141
7.01518313 8.17433851 4.69210703
4.96669190 13.98100783 1.94174932
7.00452430 14.21731419 3.24355453
5.17491925 12.04461469 0.62018279
7.01938504 12.15107920 4.56389341
5.13660145 10.10982724 1.96968783
5.13521780 4.23505172 0.62329726
7.01964183 10.11788477 3.35720200
7.05099111 4.24479446 4.65966655
7.00115997 15.48075574 4.30104087
1.37506245 2.92863693 1.69464597
3.29414048 2.92778900 3.58479324
5.21183899 2.92654675 1.69335785
7.12514272 2.94000130 3.58472453
2.72418990 16.21406270 1.56674945
3.18882542 14.82282514 1.90855024
0.61630620 2.85994366 2.35057563
2.53420809 2.85523603 2.93076373
4.45168629 2.85411863 2.34666761
6.36541394 2.86581427 2.93035284
6.20105171 16.08750160 4.29304059
3.08124921 16.88794653 2.28891753
1.58618446 15.16965073 1.12363481
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 99381. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3668. kBytes
fftplans : 10406. kBytes
grid : 26611. kBytes
one-center: 116. kBytes
wavefun : 28580. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1438
Maximum index for augmentation-charges 1107 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7433561E+03 (-0.4747414E+04)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14626.88358383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.33467574
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = -0.02115237
eigenvalues EBANDS = -133.46250873
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 743.35613158 eV
energy without entropy = 743.37728395 energy(sigma->0) = 743.36318237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.8396556E+03 (-0.8046495E+03)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14626.88358383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.33467574
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.00906107
eigenvalues EBANDS = -973.14828702
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.29943327 eV
energy without entropy = -96.30849434 energy(sigma->0) = -96.30245363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1141163E+03 (-0.1127761E+03)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14626.88358383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.33467574
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.01160399
eigenvalues EBANDS = -1087.26712951
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.41573284 eV
energy without entropy = -210.42733683 energy(sigma->0) = -210.41960084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4500890E+01 (-0.4478786E+01)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14626.88358383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.33467574
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.01098155
eigenvalues EBANDS = -1091.76739733
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.91662310 eV
energy without entropy = -214.92760465 energy(sigma->0) = -214.92028361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1478175E+00 (-0.1476633E+00)
number of electron 142.0000077 magnetization
augmentation part -0.7424195 magnetization
Broyden mixing:
rms(total) = 0.25835E+01 rms(broyden)= 0.25818E+01
rms(prec ) = 0.26911E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14626.88358383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.33467574
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.01105177
eigenvalues EBANDS = -1091.91528506
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215.06444062 eV
energy without entropy = -215.07549238 energy(sigma->0) = -215.06812454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1174076E+02 (-0.4337939E+01)
number of electron 142.0000060 magnetization
augmentation part -1.3585698 magnetization
Broyden mixing:
rms(total) = 0.15468E+01 rms(broyden)= 0.15463E+01
rms(prec ) = 0.15715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14767.71143603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.48901072
PAW double counting = 7472.65142032 -7063.39581826
entropy T*S EENTRO = 0.01540635
eigenvalues EBANDS = -946.21237542
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.32367678 eV
energy without entropy = -203.33908313 energy(sigma->0) = -203.32881223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.8249651E-01 (-0.1109720E+01)
number of electron 142.0000060 magnetization
augmentation part -1.6372114 magnetization
Broyden mixing:
rms(total) = 0.70559E+00 rms(broyden)= 0.70535E+00
rms(prec ) = 0.72645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2394
1.2394 1.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14817.85057360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.33433083
PAW double counting = 11400.18610016 -10991.66950772
entropy T*S EENTRO = 0.01972134
eigenvalues EBANDS = -898.57571962
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.40617329 eV
energy without entropy = -203.42589463 energy(sigma->0) = -203.41274707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.3590078E+00 (-0.1974629E+00)
number of electron 142.0000062 magnetization
augmentation part -1.4986732 magnetization
Broyden mixing:
rms(total) = 0.29340E+00 rms(broyden)= 0.29329E+00
rms(prec ) = 0.30576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.0562 0.9914 0.9914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14825.29926078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.78216246
PAW double counting = 12848.66897557 -12440.14922548
entropy T*S EENTRO = 0.01826086
eigenvalues EBANDS = -891.32189019
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.04716549 eV
energy without entropy = -203.06542635 energy(sigma->0) = -203.05325244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.5051129E-01 (-0.6688468E-01)
number of electron 142.0000062 magnetization
augmentation part -1.4430856 magnetization
Broyden mixing:
rms(total) = 0.12359E+00 rms(broyden)= 0.12354E+00
rms(prec ) = 0.13119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3559
2.4498 1.0364 1.0364 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14850.79678172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.09059421
PAW double counting = 14080.92999389 -13672.69361203
entropy T*S EENTRO = 0.01869890
eigenvalues EBANDS = -867.18249602
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.99665420 eV
energy without entropy = -203.01535310 energy(sigma->0) = -203.00288716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1319623E-01 (-0.2686698E-01)
number of electron 142.0000062 magnetization
augmentation part -1.4848410 magnetization
Broyden mixing:
rms(total) = 0.56075E-01 rms(broyden)= 0.55998E-01
rms(prec ) = 0.61399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
2.4712 1.2187 1.0793 0.9540 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14866.26480640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.29562727
PAW double counting = 14612.79861665 -14204.65520767
entropy T*S EENTRO = 0.01865431
eigenvalues EBANDS = -852.40322457
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98345797 eV
energy without entropy = -203.00211228 energy(sigma->0) = -202.98967607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3319883E-02 (-0.2452787E-02)
number of electron 142.0000062 magnetization
augmentation part -1.4882317 magnetization
Broyden mixing:
rms(total) = 0.27801E-01 rms(broyden)= 0.27791E-01
rms(prec ) = 0.32620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.4369 2.2194 0.9619 0.9619 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14869.57017541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.30715208
PAW double counting = 14564.28025296 -14156.05738455
entropy T*S EENTRO = 0.01834638
eigenvalues EBANDS = -849.16216236
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98013809 eV
energy without entropy = -202.99848446 energy(sigma->0) = -202.98625354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1461857E-03 (-0.2207925E-02)
number of electron 142.0000062 magnetization
augmentation part -1.4824640 magnetization
Broyden mixing:
rms(total) = 0.20467E-01 rms(broyden)= 0.20449E-01
rms(prec ) = 0.23952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
2.4322 2.4322 0.9129 0.9129 0.8166 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14875.04005585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.25448231
PAW double counting = 14478.43736320 -14070.16250062
entropy T*S EENTRO = 0.01814449
eigenvalues EBANDS = -843.79689016
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98028427 eV
energy without entropy = -202.99842876 energy(sigma->0) = -202.98633244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1003229E-02 (-0.4023372E-03)
number of electron 142.0000062 magnetization
augmentation part -1.4831241 magnetization
Broyden mixing:
rms(total) = 0.83983E-02 rms(broyden)= 0.83924E-02
rms(prec ) = 0.12665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
2.8869 2.3973 1.4837 0.9523 0.9523 0.8696 1.0224 1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14877.93882896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.20605325
PAW double counting = 14456.39335128 -14048.11788426
entropy T*S EENTRO = 0.01811969
eigenvalues EBANDS = -840.94612253
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.97928104 eV
energy without entropy = -202.99740073 energy(sigma->0) = -202.98532094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2735627E-03 (-0.6496037E-03)
number of electron 142.0000062 magnetization
augmentation part -1.4862716 magnetization
Broyden mixing:
rms(total) = 0.14422E-01 rms(broyden)= 0.14413E-01
rms(prec ) = 0.16218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
2.9703 2.5320 1.7200 0.8850 0.8850 0.9429 0.9429 0.8888 0.7990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14882.89834233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.13173450
PAW double counting = 14437.69965331 -14029.42770641
entropy T*S EENTRO = 0.01810940
eigenvalues EBANDS = -836.05767107
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.97955460 eV
energy without entropy = -202.99766400 energy(sigma->0) = -202.98559107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.8838291E-04 (-0.3748311E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4851595 magnetization
Broyden mixing:
rms(total) = 0.11743E-01 rms(broyden)= 0.11742E-01
rms(prec ) = 0.13244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4594
3.2914 2.4049 1.9855 1.0233 1.0233 1.0571 1.0571 0.8591 0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14884.09586260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.13413627
PAW double counting = 14418.44358887 -14010.17014837
entropy T*S EENTRO = 0.01802962
eigenvalues EBANDS = -834.85907446
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.97946622 eV
energy without entropy = -202.99749584 energy(sigma->0) = -202.98547610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2468029E-03 (-0.3021674E-03)
number of electron 142.0000062 magnetization
augmentation part -1.4821068 magnetization
Broyden mixing:
rms(total) = 0.45537E-02 rms(broyden)= 0.45360E-02
rms(prec ) = 0.57640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
3.4514 2.3722 2.0551 1.0023 1.0023 1.0830 1.0830 0.9597 0.9597 0.9459
0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14885.93569108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.13390644
PAW double counting = 14407.99021488 -13999.71534275
entropy T*S EENTRO = 0.01791736
eigenvalues EBANDS = -833.02104198
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.97971302 eV
energy without entropy = -202.99763038 energy(sigma->0) = -202.98568548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3911144E-03 (-0.7534524E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4815332 magnetization
Broyden mixing:
rms(total) = 0.56313E-02 rms(broyden)= 0.56289E-02
rms(prec ) = 0.64213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
3.6069 2.5635 1.9428 1.4872 1.0461 1.0461 0.9868 0.9868 0.9991 0.9991
0.9295 0.8280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14886.90882282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.13238029
PAW double counting = 14413.14439781 -14004.86918020
entropy T*S EENTRO = 0.01787471
eigenvalues EBANDS = -832.05013033
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98010414 eV
energy without entropy = -202.99797885 energy(sigma->0) = -202.98606238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4383549E-03 (-0.1298406E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4813382 magnetization
Broyden mixing:
rms(total) = 0.41573E-02 rms(broyden)= 0.41571E-02
rms(prec ) = 0.46905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
4.8247 2.6431 2.6431 1.8859 1.0994 1.0994 0.9830 0.9830 1.1420 0.9684
0.9684 0.8700 0.7657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14888.19339011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.13501343
PAW double counting = 14420.01962405 -14011.74237550
entropy T*S EENTRO = 0.01785724
eigenvalues EBANDS = -830.76538173
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98054249 eV
energy without entropy = -202.99839974 energy(sigma->0) = -202.98649491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3979304E-03 (-0.4635831E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4825311 magnetization
Broyden mixing:
rms(total) = 0.20353E-02 rms(broyden)= 0.20311E-02
rms(prec ) = 0.22776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6114
5.4843 2.6550 2.6550 1.9589 1.1094 1.1094 0.9656 0.9656 1.0427 1.0427
0.9615 0.9615 0.8358 0.8121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14889.70677520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.12062483
PAW double counting = 14436.45331346 -14028.17831918
entropy T*S EENTRO = 0.01786781
eigenvalues EBANDS = -829.26453947
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98094042 eV
energy without entropy = -202.99880824 energy(sigma->0) = -202.98689636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1935861E-03 (-0.7328856E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4830440 magnetization
Broyden mixing:
rms(total) = 0.13520E-02 rms(broyden)= 0.13513E-02
rms(prec ) = 0.15446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
5.7699 3.0713 2.4478 1.5562 1.1399 1.1399 1.2820 1.2820 0.9686 0.9686
1.0513 1.0513 0.9200 0.9200 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14889.95012633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.11973245
PAW double counting = 14434.10561751 -14025.83083460
entropy T*S EENTRO = 0.01786785
eigenvalues EBANDS = -829.02206297
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98113401 eV
energy without entropy = -202.99900186 energy(sigma->0) = -202.98708996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2278800E-03 (-0.3567471E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4828357 magnetization
Broyden mixing:
rms(total) = 0.74007E-03 rms(broyden)= 0.73934E-03
rms(prec ) = 0.89818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
6.7269 2.9423 2.2475 2.2475 1.1230 1.1230 1.4960 1.4960 0.9648 0.9648
1.0961 1.0961 0.9532 0.9532 0.8387 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14890.08870094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.12195782
PAW double counting = 14430.32179441 -14022.04718737
entropy T*S EENTRO = 0.01788731
eigenvalues EBANDS = -828.88133446
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98136189 eV
energy without entropy = -202.99924920 energy(sigma->0) = -202.98732433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2298806E-03 (-0.1112470E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4827527 magnetization
Broyden mixing:
rms(total) = 0.36839E-03 rms(broyden)= 0.36828E-03
rms(prec ) = 0.47029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
7.5738 3.9949 2.6429 2.4750 1.1316 1.1316 1.3237 1.3237 0.9681 0.9681
1.3146 1.0697 1.0697 0.9853 0.9853 0.8681 0.7939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14890.25001331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.12270706
PAW double counting = 14427.27302923 -14018.99788979
entropy T*S EENTRO = 0.01791005
eigenvalues EBANDS = -828.72005788
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98159177 eV
energy without entropy = -202.99950182 energy(sigma->0) = -202.98756179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.1581613E-03 (-0.1427268E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4826669 magnetization
Broyden mixing:
rms(total) = 0.23391E-03 rms(broyden)= 0.23374E-03
rms(prec ) = 0.26431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
7.9139 4.4720 2.7872 2.7872 2.2366 1.5302 1.5302 1.1276 1.1276 0.9676
0.9676 1.1056 1.1056 0.9743 0.9743 0.8700 0.8700 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14890.31040192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.12394498
PAW double counting = 14428.15256319 -14019.87720512
entropy T*S EENTRO = 0.01792870
eigenvalues EBANDS = -828.65882679
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98174993 eV
energy without entropy = -202.99967864 energy(sigma->0) = -202.98772617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.5676755E-04 (-0.7550356E-06)
number of electron 142.0000062 magnetization
augmentation part -1.4827447 magnetization
Broyden mixing:
rms(total) = 0.33018E-03 rms(broyden)= 0.33003E-03
rms(prec ) = 0.34576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
8.4591 5.3042 3.0166 2.4318 2.4318 1.1290 1.1290 1.4841 1.4841 0.9681
0.9681 1.1835 1.1835 0.9708 0.9708 0.8929 0.8929 0.8317 0.7871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14890.33037421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.12297792
PAW double counting = 14429.29735616 -14021.02228976
entropy T*S EENTRO = 0.01793117
eigenvalues EBANDS = -828.63958914
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98180670 eV
energy without entropy = -202.99973787 energy(sigma->0) = -202.98778376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5286643E-05 (-0.1468681E-06)
number of electron 142.0000062 magnetization
augmentation part -1.4827447 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 9847.70765522
-Hartree energ DENC = -14890.34476946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.12295464
PAW double counting = 14428.64785923 -14020.37284985
entropy T*S EENTRO = 0.01793099
eigenvalues EBANDS = -828.62516525
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.98181199 eV
energy without entropy = -202.99974298 energy(sigma->0) = -202.98778898
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.4220 2 -88.4323 3 -88.4035 4 -88.4259 5 -88.4231
6 -88.4304 7 -88.2660 8 -88.5197 9 -88.3707 10 -88.8237
11 -88.4460 12 -88.8123 13 -88.4109 14 -88.4157 15 -88.4382
16 -88.4413 17 -88.1405 18 -89.1704 19 -88.3445 20 -88.3509
21 -88.3956 22 -88.8197 23 -88.3996 24 -88.8313 25 -75.9551
26 -75.6698 27 -75.6698 28 -75.6743 29 -75.6819 30 -75.5439
31 -32.6225 32 -38.9992 33 -39.0026 34 -39.0103 35 -39.0055
36 -39.8590 37 -38.8217 38 -37.2647
E-fermi : 0.6951 XC(G=0): -5.6786 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.4084 2.00000
2 -20.1596 2.00000
3 -19.8750 2.00000
4 -19.8745 2.00000
5 -19.5634 2.00000
6 -19.3750 2.00000
7 -11.2637 2.00000
8 -10.8806 2.00000
9 -10.2516 2.00000
10 -9.5165 2.00000
11 -9.1544 2.00000
12 -9.0450 2.00000
13 -8.9233 2.00000
14 -8.8661 2.00000
15 -8.6008 2.00000
16 -8.4995 2.00000
17 -8.3223 2.00000
18 -7.9889 2.00000
19 -7.8368 2.00000
20 -7.8296 2.00000
21 -7.4937 2.00000
22 -7.2320 2.00000
23 -7.0042 2.00000
24 -6.7810 2.00000
25 -6.4761 2.00000
26 -6.3320 2.00000
27 -6.2942 2.00000
28 -6.0711 2.00000
29 -5.7428 2.00000
30 -5.6495 2.00000
31 -5.3369 2.00000
32 -5.0846 2.00000
33 -5.0286 2.00000
34 -4.6578 2.00000
35 -4.4728 2.00000
36 -4.2780 2.00000
37 -4.1664 2.00000
38 -3.7105 2.00000
39 -3.7019 2.00000
40 -3.6945 2.00000
41 -3.6613 2.00000
42 -3.4249 2.00000
43 -3.3854 2.00000
44 -3.2820 2.00000
45 -3.2769 2.00000
46 -3.1920 2.00000
47 -3.0893 2.00000
48 -2.8649 2.00000
49 -2.8118 2.00000
50 -2.7365 2.00000
51 -2.5104 2.00000
52 -2.3638 2.00000
53 -2.3327 2.00000
54 -2.2430 2.00000
55 -1.9865 2.00000
56 -1.9185 2.00000
57 -1.9121 2.00000
58 -1.6859 2.00000
59 -1.6093 2.00000
60 -1.5569 2.00000
61 -1.4218 2.00000
62 -1.1038 2.00000
63 -1.0512 2.00000
64 -1.0388 2.00000
65 -0.6818 2.00000
66 -0.5014 2.00000
67 -0.3106 2.00000
68 0.0304 2.00003
69 0.2226 2.00419
70 0.4149 2.06345
71 0.6092 1.65780
72 1.1052 -0.01354
73 1.6006 -0.00000
74 1.6710 -0.00000
75 1.8230 -0.00000
76 1.8968 -0.00000
77 2.0201 -0.00000
78 2.1275 -0.00000
79 2.3364 -0.00000
80 2.3565 -0.00000
81 2.7706 -0.00000
82 2.8303 -0.00000
83 2.8768 -0.00000
84 2.9701 -0.00000
85 3.2149 -0.00000
86 3.3345 -0.00000
87 3.4200 -0.00000
88 3.5278 -0.00000
89 3.6325 -0.00000
90 3.6854 -0.00000
91 3.7567 -0.00000
92 3.8698 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.2550 2.00000
2 -20.2452 2.00000
3 -20.1594 2.00000
4 -19.5634 2.00000
5 -19.5183 2.00000
6 -19.5133 2.00000
7 -11.0762 2.00000
8 -10.5028 2.00000
9 -10.4029 2.00000
10 -10.0044 2.00000
11 -9.7834 2.00000
12 -9.4335 2.00000
13 -9.0528 2.00000
14 -8.7871 2.00000
15 -8.5313 2.00000
16 -8.0706 2.00000
17 -8.0638 2.00000
18 -8.0537 2.00000
19 -7.8801 2.00000
20 -7.3105 2.00000
21 -7.2222 2.00000
22 -7.1338 2.00000
23 -6.9691 2.00000
24 -6.7539 2.00000
25 -6.5932 2.00000
26 -6.3926 2.00000
27 -6.1898 2.00000
28 -6.1888 2.00000
29 -5.8328 2.00000
30 -5.6469 2.00000
31 -5.3010 2.00000
32 -4.8738 2.00000
33 -4.6252 2.00000
34 -4.3168 2.00000
35 -4.2326 2.00000
36 -4.0779 2.00000
37 -4.0689 2.00000
38 -3.8311 2.00000
39 -3.8032 2.00000
40 -3.6018 2.00000
41 -3.5887 2.00000
42 -3.4810 2.00000
43 -3.4121 2.00000
44 -3.3687 2.00000
45 -3.2646 2.00000
46 -3.1774 2.00000
47 -2.9383 2.00000
48 -2.8817 2.00000
49 -2.7716 2.00000
50 -2.7157 2.00000
51 -2.6916 2.00000
52 -2.5390 2.00000
53 -2.4484 2.00000
54 -2.4347 2.00000
55 -2.3048 2.00000
56 -2.0370 2.00000
57 -1.8574 2.00000
58 -1.8233 2.00000
59 -1.8156 2.00000
60 -1.7834 2.00000
61 -1.5818 2.00000
62 -1.4788 2.00000
63 -1.3691 2.00000
64 -1.2852 2.00000
65 -1.1336 2.00000
66 -0.9038 2.00000
67 -0.8512 2.00000
68 -0.7356 2.00000
69 -0.5087 2.00000
70 -0.0019 2.00001
71 0.3130 2.02110
72 1.6287 -0.00000
73 1.8295 -0.00000
74 1.8631 -0.00000
75 2.0022 -0.00000
76 2.0695 -0.00000
77 2.4308 -0.00000
78 2.8415 -0.00000
79 2.9886 -0.00000
80 3.0880 -0.00000
81 3.1165 -0.00000
82 3.2075 -0.00000
83 3.4478 -0.00000
84 3.4988 -0.00000
85 3.6363 -0.00000
86 3.6934 -0.00000
87 3.8153 -0.00000
88 3.9574 -0.00000
89 4.1575 -0.00000
90 4.2764 -0.00000
91 4.3217 -0.00000
92 4.4106 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -20.3773 2.00000
2 -20.1588 2.00000
3 -19.8731 2.00000
4 -19.8726 2.00000
5 -19.5628 2.00000
6 -19.4180 2.00000
7 -11.0010 2.00000
8 -10.4897 2.00000
9 -9.9322 2.00000
10 -9.3884 2.00000
11 -9.1601 2.00000
12 -9.0299 2.00000
13 -9.0159 2.00000
14 -8.9315 2.00000
15 -8.8837 2.00000
16 -8.8116 2.00000
17 -8.5266 2.00000
18 -8.4600 2.00000
19 -8.0469 2.00000
20 -7.8876 2.00000
21 -7.7420 2.00000
22 -7.1464 2.00000
23 -7.0318 2.00000
24 -6.9247 2.00000
25 -6.5852 2.00000
26 -6.4154 2.00000
27 -6.0659 2.00000
28 -5.9712 2.00000
29 -5.7717 2.00000
30 -5.5700 2.00000
31 -5.5321 2.00000
32 -5.5284 2.00000
33 -5.0226 2.00000
34 -4.7636 2.00000
35 -4.5928 2.00000
36 -4.3455 2.00000
37 -4.2542 2.00000
38 -4.2432 2.00000
39 -4.0593 2.00000
40 -3.8334 2.00000
41 -3.7759 2.00000
42 -3.6599 2.00000
43 -3.5096 2.00000
44 -3.2756 2.00000
45 -3.2131 2.00000
46 -3.1952 2.00000
47 -2.9159 2.00000
48 -2.7412 2.00000
49 -2.6208 2.00000
50 -2.5117 2.00000
51 -2.4430 2.00000
52 -2.1426 2.00000
53 -1.9530 2.00000
54 -1.8590 2.00000
55 -1.6977 2.00000
56 -1.5539 2.00000
57 -1.4987 2.00000
58 -1.4583 2.00000
59 -1.3750 2.00000
60 -1.2457 2.00000
61 -1.1011 2.00000
62 -0.9628 2.00000
63 -0.8896 2.00000
64 -0.8507 2.00000
65 -0.5875 2.00000
66 -0.4606 2.00000
67 -0.3996 2.00000
68 -0.3816 2.00000
69 -0.0514 2.00000
70 -0.0106 2.00001
71 0.4186 2.06477
72 1.5598 -0.00000
73 1.8384 -0.00000
74 2.1653 -0.00000
75 2.4223 -0.00000
76 2.5261 -0.00000
77 2.5783 -0.00000
78 2.6005 -0.00000
79 2.6943 -0.00000
80 2.8313 -0.00000
81 2.8943 -0.00000
82 2.9682 -0.00000
83 3.0984 -0.00000
84 3.2740 -0.00000
85 3.4917 -0.00000
86 3.5627 -0.00000
87 3.6764 -0.00000
88 3.7221 -0.00000
89 3.8715 -0.00000
90 3.9360 -0.00000
91 4.0028 -0.00000
92 4.0958 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -20.2310 2.00000
2 -20.2212 2.00000
3 -20.1585 2.00000
4 -19.5627 2.00000
5 -19.5459 2.00000
6 -19.5409 2.00000
7 -10.8950 2.00000
8 -10.0645 2.00000
9 -10.0074 2.00000
10 -9.6562 2.00000
11 -9.5202 2.00000
12 -9.2453 2.00000
13 -9.0469 2.00000
14 -8.9080 2.00000
15 -8.7408 2.00000
16 -8.7053 2.00000
17 -8.6351 2.00000
18 -8.5759 2.00000
19 -8.2851 2.00000
20 -8.1186 2.00000
21 -8.0895 2.00000
22 -7.3663 2.00000
23 -6.9376 2.00000
24 -6.9222 2.00000
25 -6.0821 2.00000
26 -5.8195 2.00000
27 -5.7432 2.00000
28 -5.5802 2.00000
29 -5.4234 2.00000
30 -5.2625 2.00000
31 -5.1219 2.00000
32 -5.0477 2.00000
33 -4.7984 2.00000
34 -4.6562 2.00000
35 -4.3998 2.00000
36 -4.2696 2.00000
37 -4.1920 2.00000
38 -4.0045 2.00000
39 -3.9063 2.00000
40 -3.8435 2.00000
41 -3.8219 2.00000
42 -3.7643 2.00000
43 -3.6689 2.00000
44 -3.2892 2.00000
45 -3.2509 2.00000
46 -3.1263 2.00000
47 -3.0900 2.00000
48 -3.0047 2.00000
49 -2.9006 2.00000
50 -2.7924 2.00000
51 -2.6901 2.00000
52 -2.5988 2.00000
53 -2.4809 2.00000
54 -2.3717 2.00000
55 -2.2719 2.00000
56 -2.1966 2.00000
57 -1.9055 2.00000
58 -1.7006 2.00000
59 -1.5649 2.00000
60 -1.3803 2.00000
61 -1.3132 2.00000
62 -1.2360 2.00000
63 -1.1097 2.00000
64 -1.0307 2.00000
65 -0.9340 2.00000
66 -0.7391 2.00000
67 -0.6192 2.00000
68 -0.4805 2.00000
69 -0.3536 2.00000
70 0.0443 2.00004
71 0.4320 2.06866
72 2.0585 -0.00000
73 2.4177 -0.00000
74 2.6434 -0.00000
75 2.7167 -0.00000
76 2.7908 -0.00000
77 2.8291 -0.00000
78 2.9739 -0.00000
79 3.0895 -0.00000
80 3.1401 -0.00000
81 3.3212 -0.00000
82 3.5196 -0.00000
83 3.6142 -0.00000
84 3.7804 -0.00000
85 3.8890 -0.00000
86 4.0139 -0.00000
87 4.0794 -0.00000
88 4.1402 -0.00000
89 4.2450 -0.00000
90 4.3199 -0.00000
91 4.3854 -0.00000
92 4.5680 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.025 26.547 0.001 0.001 -0.000 0.001 0.002 -0.000
26.547 37.048 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.962 -0.000 0.000
0.001 0.001 -0.000 4.271 0.000 -0.000 7.962 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.962
0.001 0.002 7.962 -0.000 0.000 14.855 -0.001 0.000
0.002 0.002 -0.000 7.962 0.000 -0.001 14.856 0.000
-0.000 -0.000 0.000 0.000 7.962 0.000 0.000 14.855
total augmentation occupancy for first ion, spin component: 1
5.573 -2.087 0.013 0.040 0.003 -0.004 -0.011 -0.002
-2.087 0.896 -0.017 -0.037 -0.001 0.004 0.008 0.001
0.013 -0.017 2.979 -0.004 -0.010 -0.668 0.003 0.003
0.040 -0.037 -0.004 2.905 -0.001 0.003 -0.651 0.001
0.003 -0.001 -0.010 -0.001 2.912 0.003 0.001 -0.648
-0.004 0.004 -0.668 0.003 0.003 0.158 -0.001 -0.001
-0.011 0.008 0.003 -0.651 0.001 -0.001 0.154 -0.000
-0.002 0.001 0.003 0.001 -0.648 -0.001 -0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12451.96799-15031.03505 12426.76031 -36.45502 38.62757 45.16106
Hartree 13858.39533-12734.66451 13766.61073 -4.05224 1.61740 18.83886
E(xc) -516.19637 -516.74657 -516.03035 -0.09770 0.31580 0.24443
Local -28079.45248 25991.20380-27953.88223 35.46518 -28.12083 -54.23767
n-local 760.01746 761.02583 756.65574 -1.15369 -2.49266 -0.78609
augment -98.89107 -98.17410 -98.18784 0.70171 -0.56959 -0.27734
Kinetic 1577.55562 1576.86168 1562.51996 10.45817 -10.82513 -9.35215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8311578 -0.0942458 -4.1190111 4.8663975 -1.4474413 -0.4089122
in kB 7.3603384 -0.1435848 -6.2753726 7.4140266 -2.2051976 -0.6229837
external PRESSURE = 0.3137936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.269E+00 0.814E+02 0.308E+01 -.213E+00 -.816E+02 -.337E+01 -.548E-01 0.223E+00 0.241E+00 0.182E-04 0.393E-04 -.104E-04
-.500E+00 -.306E+01 -.898E+00 0.347E+00 0.322E+01 0.719E+00 0.170E+00 -.145E+00 0.233E+00 0.375E-04 0.106E-03 -.389E-05
0.209E+00 0.816E+02 -.320E+01 -.176E+00 -.818E+02 0.355E+01 -.295E-01 0.251E+00 -.283E+00 0.126E-04 0.685E-04 0.298E-04
-.482E-01 -.304E+01 0.951E+00 0.452E-01 0.316E+01 -.934E+00 0.116E-01 -.123E+00 -.106E+00 0.281E-04 0.147E-03 -.363E-04
0.478E+02 -.249E+03 -.655E+01 -.470E+02 0.252E+03 0.171E+01 -.337E+01 -.598E+01 0.537E+01 0.199E-03 0.496E-03 0.202E-04
-.577E+01 -.269E+03 -.528E+02 0.687E+01 0.271E+03 0.526E+02 -.486E+00 -.243E+01 0.861E+00 -.267E-04 0.383E-03 0.190E-06
0.956E+01 -.184E+03 0.123E+01 -.901E+01 0.184E+03 -.110E+01 -.573E+00 -.673E+00 -.215E-01 0.292E-04 0.834E-04 -.441E-04
-.176E+01 -.173E+03 -.820E+00 0.155E+01 0.172E+03 0.118E+01 -.720E-01 0.554E-01 -.597E+00 -.182E-04 -.462E-05 -.375E-04
0.419E+00 -.922E+02 0.726E+00 -.858E+00 0.925E+02 -.632E+00 0.480E+00 -.307E+00 -.145E+00 0.494E-04 -.580E-05 0.254E-04
0.223E+01 0.180E+03 0.503E+02 -.219E+01 -.178E+03 -.519E+02 -.349E-01 -.134E+01 0.165E+01 0.120E-04 -.361E-03 0.143E-03
-.476E+00 -.926E+02 0.176E+01 0.430E+00 0.924E+02 -.142E+01 0.418E-01 0.128E+00 -.194E+00 0.117E-04 -.529E-05 0.612E-04
0.238E+01 0.181E+03 -.507E+02 -.237E+01 -.179E+03 0.522E+02 -.655E-02 -.150E+01 -.159E+01 0.149E-05 -.302E-03 -.115E-03
0.183E+00 0.816E+02 0.304E+01 -.196E+00 -.818E+02 -.337E+01 0.110E-01 0.174E+00 0.280E+00 -.167E-04 0.578E-04 -.182E-04
0.630E+00 -.308E+01 -.788E+00 -.481E+00 0.323E+01 0.682E+00 -.168E+00 -.174E+00 0.180E+00 -.408E-04 0.119E-03 0.246E-05
0.236E+00 0.801E+02 -.306E+01 -.219E+00 -.805E+02 0.330E+01 -.216E-01 0.368E+00 -.212E+00 -.120E-04 0.425E-04 0.904E-05
0.141E+00 -.333E+01 0.119E+01 -.160E+00 0.352E+01 -.825E+00 -.557E-02 -.185E+00 -.384E+00 -.224E-04 0.955E-04 0.609E-06
-.406E+02 -.287E+03 0.139E+02 0.381E+02 0.288E+03 -.159E+02 0.282E+01 -.110E+01 0.188E+01 -.841E-04 0.411E-03 0.216E-04
0.361E+01 -.240E+03 0.553E+02 -.466E+01 0.240E+03 -.553E+02 0.805E+00 -.643E+00 -.190E+00 -.330E-04 0.286E-03 0.140E-03
-.835E+01 -.187E+03 0.130E+01 0.831E+01 0.188E+03 -.756E+00 0.980E-01 -.542E+00 -.439E+00 -.394E-04 0.221E-04 -.433E-04
0.142E+01 -.191E+03 0.275E+01 -.153E+01 0.191E+03 -.241E+01 0.999E-01 -.956E-01 -.209E+00 0.243E-04 0.137E-03 -.374E-04
-.465E+00 -.930E+02 0.211E+00 0.853E+00 0.932E+02 -.344E+00 -.478E+00 -.185E+00 -.301E-02 -.450E-04 -.354E-04 0.712E-05
0.239E+01 0.180E+03 0.503E+02 -.242E+01 -.178E+03 -.519E+02 0.290E-01 -.139E+01 0.162E+01 0.994E-06 -.371E-03 0.163E-03
0.533E+00 -.941E+02 -.393E+01 -.356E+00 0.941E+02 0.309E+01 -.152E+00 0.190E-01 0.832E+00 -.169E-04 0.834E-05 -.765E-05
0.229E+01 0.179E+03 -.503E+02 -.229E+01 -.178E+03 0.520E+02 -.189E-02 -.133E+01 -.170E+01 0.259E-05 -.364E-03 -.139E-03
-.218E+02 -.571E+03 -.556E+02 0.515E+02 0.574E+03 0.772E+02 -.307E+02 -.115E+01 -.212E+02 -.155E-03 -.172E-03 0.181E-03
-.258E+02 0.605E+03 0.507E+02 0.491E+02 -.626E+03 -.573E+02 -.234E+02 0.210E+02 0.658E+01 -.300E-04 -.804E-03 0.175E-03
-.258E+02 0.605E+03 -.503E+02 0.493E+02 -.625E+03 0.567E+02 -.235E+02 0.207E+02 -.639E+01 -.562E-04 -.793E-03 -.192E-03
-.258E+02 0.605E+03 0.507E+02 0.493E+02 -.626E+03 -.572E+02 -.235E+02 0.209E+02 0.656E+01 -.227E-04 -.811E-03 0.158E-03
-.257E+02 0.603E+03 -.507E+02 0.491E+02 -.624E+03 0.572E+02 -.234E+02 0.207E+02 -.648E+01 0.232E-05 -.830E-03 -.162E-03
0.477E+01 -.634E+03 0.553E+02 -.238E+02 0.639E+03 -.830E+02 0.216E+02 -.321E+01 0.303E+02 -.395E-03 -.274E-03 -.651E-03
-.419E+02 -.193E+03 0.200E+01 0.453E+02 0.194E+03 -.331E+01 -.207E+01 0.264E+01 0.837E+00 -.510E-03 0.201E-02 -.434E-03
0.412E+02 0.105E+03 -.311E+02 -.465E+02 -.105E+03 0.358E+02 0.526E+01 0.700E+00 -.469E+01 0.612E-04 -.124E-03 -.408E-04
0.414E+02 0.105E+03 0.310E+02 -.467E+02 -.106E+03 -.357E+02 0.528E+01 0.728E+00 0.468E+01 0.275E-04 -.124E-03 0.135E-04
0.415E+02 0.105E+03 -.310E+02 -.468E+02 -.106E+03 0.357E+02 0.529E+01 0.728E+00 -.469E+01 0.924E-04 -.119E-03 -.699E-04
0.413E+02 0.105E+03 0.308E+02 -.465E+02 -.105E+03 -.355E+02 0.527E+01 0.739E+00 0.468E+01 0.570E-04 -.123E-03 0.328E-04
0.623E+02 -.143E+03 -.399E+01 -.669E+02 0.146E+03 0.415E+01 0.576E+01 -.456E+01 -.124E+00 0.389E-04 -.114E-03 0.520E-05
-.259E+02 -.144E+03 -.506E+02 0.271E+02 0.146E+03 0.529E+02 -.194E+01 -.403E+01 -.422E+01 -.481E-03 -.938E-03 -.960E-03
0.252E+02 -.876E+02 0.249E+02 -.258E+02 0.909E+02 -.283E+02 -.343E+00 -.287E+01 0.185E+01 0.462E-03 0.510E-03 0.105E-03
-----------------------------------------------------------------------------------------------
0.813E+02 -.561E+02 -.148E+02 0.284E-13 -.284E-13 0.284E-13 -.813E+02 0.561E+02 0.148E+02 -.836E-03 -.166E-02 -.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27823 6.22226 1.95071 0.001414 -0.000376 -0.049745
1.27285 8.17211 0.62145 0.017412 0.013827 0.052717
3.19098 6.21654 3.34532 0.003946 -0.018554 0.066025
3.18412 8.17219 4.66529 0.008815 -0.008608 -0.089831
1.39438 14.01961 1.94939 -2.589777 -3.149050 0.527545
3.17741 13.79235 3.55679 0.616102 0.341555 0.580998
1.19239 12.06406 0.63564 -0.022718 -0.168225 0.110362
3.18010 11.88959 4.83984 -0.282271 -0.235232 -0.242425
1.23530 10.11469 1.96574 0.041083 -0.009069 -0.052527
1.30331 4.23733 0.62437 -0.000821 0.016699 0.018351
3.18381 10.10749 3.29569 -0.003937 -0.118686 0.147435
3.21891 4.23061 4.66188 -0.002908 0.030787 -0.040377
5.10333 6.21906 1.94980 -0.001998 -0.010884 -0.052221
5.09502 8.16975 0.62288 -0.017948 -0.023543 0.072420
7.02180 6.23506 3.33924 -0.004705 0.001619 0.028868
7.01518 8.17434 4.69211 -0.024025 0.000445 -0.023747
4.96669 13.98101 1.94175 0.268043 -0.569952 -0.119849
7.00452 14.21731 3.24355 -0.248988 -0.989011 -0.217105
5.17492 12.04461 0.62018 0.061486 0.161988 0.108187
7.01939 12.15108 4.56389 -0.010419 0.138514 0.120790
5.13660 10.10983 1.96969 -0.089740 -0.037895 -0.136365
5.13522 4.23505 0.62330 -0.005599 0.033978 0.024613
7.01964 10.11788 3.35720 0.024228 0.021411 -0.003620
7.05099 4.24479 4.65967 -0.005776 0.015919 -0.004353
7.00116 15.48076 4.30104 -1.048036 1.420813 0.368231
1.37506 2.92864 1.69465 -0.004893 -0.021631 0.005582
3.29414 2.92779 3.58479 -0.006785 -0.046208 -0.002166
5.21184 2.92655 1.69336 0.007997 -0.034675 0.009426
7.12514 2.94000 3.58472 -0.000217 -0.013645 -0.004339
2.72419 16.21406 1.56675 2.482222 1.832484 2.685334
3.18883 14.82283 1.90855 1.264279 3.274787 -0.479745
0.61631 2.85994 2.35058 0.007241 0.006887 0.000557
2.53421 2.85524 2.93076 0.006171 0.011913 0.004567
4.45169 2.85412 2.34667 0.001436 0.005158 0.005211
6.36541 2.86581 2.93035 -0.000329 0.006181 -0.002053
6.20105 16.08750 4.29304 1.116506 -0.870894 0.029482
3.08125 16.88795 2.28892 -0.658017 -1.466217 -1.924059
1.58618 15.16965 1.12363 -0.898470 0.457388 -1.522173
-----------------------------------------------------------------------------------
total drift: -0.008816 -0.030500 0.016892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -202.9818119865 eV
energy without entropy= -202.9997429784 energy(sigma->0) = -202.98778898
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3683715E+01 (-0.3345597E+02)
number of electron 142.0000036 magnetization
augmentation part -1.3383210 magnetization
free energy = -0.199298091527E+03 energy without entropy= -0.199315631972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2218293E+01 (-0.2575468E+01)
number of electron 142.0000037 magnetization
augmentation part -1.2548917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4855
0.4855
free energy = -0.201516384808E+03 energy without entropy= -0.201530975736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.2726036E+00 (-0.5835955E-01)
number of electron 142.0000038 magnetization
augmentation part -1.2798632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
1.1229 1.1229
free energy = -0.201243781195E+03 energy without entropy= -0.201259960782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1547049E+00 (-0.1415410E+00)
number of electron 142.0000038 magnetization
augmentation part -1.3453037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
1.1663 1.1663 0.7671
free energy = -0.201089076315E+03 energy without entropy= -0.201109138283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1389015E-04 (-0.1642487E-01)
number of electron 142.0000038 magnetization
augmentation part -1.3593281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
1.4741 1.4741 0.8812 0.8812
free energy = -0.201089090205E+03 energy without entropy= -0.201109534833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6410698E-02 (-0.1522790E-01)
number of electron 142.0000038 magnetization
augmentation part -1.3393224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.0834 1.1291 0.8120 0.9998 0.9998
free energy = -0.201095500904E+03 energy without entropy= -0.201116484562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.7292708E-02 (-0.3712405E-02)
number of electron 142.0000038 magnetization
augmentation part -1.3435938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.4024 1.0847 1.0847 0.7759 0.9310 0.9310
free energy = -0.201088208195E+03 energy without entropy= -0.201109589214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2412485E-02 (-0.3047641E-02)
number of electron 142.0000038 magnetization
augmentation part -1.3524482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2259
2.3961 1.3179 1.3179 0.9262 0.9262 0.8487 0.8487
free energy = -0.201090620681E+03 energy without entropy= -0.201112078572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.7672676E-03 (-0.2570050E-03)
number of electron 142.0000038 magnetization
augmentation part -1.3511163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.5602 1.4447 1.4447 0.9244 0.9244 0.9206 0.9206 0.7746
free energy = -0.201089853413E+03 energy without entropy= -0.201111296015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2009164E-03 (-0.2306204E-03)
number of electron 142.0000038 magnetization
augmentation part -1.3487914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.6562 1.8487 0.9128 0.9128 1.2659 1.0332 0.8038 0.8757 0.8757
free energy = -0.201090054329E+03 energy without entropy= -0.201111508902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.8497360E-04 (-0.1002904E-04)
number of electron 142.0000038 magnetization
augmentation part -1.3486001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.5838 2.0322 1.5352 0.9017 0.9017 1.0233 1.0233 0.7889 0.9129 0.9129
free energy = -0.201090139303E+03 energy without entropy= -0.201111600621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5214904E-04 (-0.1446796E-05)
number of electron 142.0000038 magnetization
augmentation part -1.3486417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.5928 2.0686 1.7765 0.9122 0.9122 1.0755 1.0755 1.0615 0.7980 0.8840
0.8840
free energy = -0.201090191452E+03 energy without entropy= -0.201111655795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4392979E-04 (-0.2527467E-05)
number of electron 142.0000038 magnetization
augmentation part -1.3488509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
2.6856 2.4435 1.6556 1.6556 0.9120 0.9120 1.0359 1.0359 0.7921 0.9743
0.8977 0.8977
free energy = -0.201090235382E+03 energy without entropy= -0.201111701027E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.3214052E-04 (-0.3855417E-06)
number of electron 142.0000038 magnetization
augmentation part -1.3489187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
3.2625 2.4516 1.8020 1.8020 0.9115 0.9115 1.0946 1.0946 1.0242 0.8638
0.8638 0.8028 0.8965
free energy = -0.201090267522E+03 energy without entropy= -0.201111734304E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1843118E-04 (-0.2468542E-06)
number of electron 142.0000038 magnetization
augmentation part -1.3489653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
3.7213 2.4703 1.9618 1.9618 0.9123 0.9123 1.2961 1.2961 1.0150 1.0150
0.8908 0.8908 0.7954 0.9246
free energy = -0.201090285954E+03 energy without entropy= -0.201111753069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1244688E-04 (-0.1457855E-06)
number of electron 142.0000038 magnetization
augmentation part -1.3489809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
4.4512 2.6877 2.0991 2.0991 0.9113 0.9113 1.3028 1.3028 1.1244 1.1244
0.8732 0.8732 0.8044 0.9571 0.8696
free energy = -0.201090298400E+03 energy without entropy= -0.201111765200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4672514E-05 (-0.7589367E-07)
number of electron 142.0000038 magnetization
augmentation part -1.3489809 magnetization
free energy = -0.201090303073E+03 energy without entropy= -0.201111769725E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.4598 2 -88.4731 3 -88.4318 4 -88.4557 5 -88.6579
6 -88.2362 7 -88.3737 8 -88.5144 9 -88.4263 10 -88.8603
11 -88.4839 12 -88.8445 13 -88.4520 14 -88.4647 15 -88.4787
16 -88.4840 17 -88.2145 18 -89.2773 19 -88.3748 20 -88.4228
21 -88.4412 22 -88.8567 23 -88.4507 24 -88.8677 25 -75.6695
26 -75.6994 27 -75.6942 28 -75.7021 29 -75.7099 30 -76.3003
31 -33.1388 32 -39.0333 33 -39.0355 34 -39.0346 35 -39.0318
36 -42.1245 37 -47.0005 38 -36.3129
E-fermi : 0.6965 XC(G=0): -5.6658 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2012 2.00000
2 -20.4821 2.00000
3 -20.4348 2.00000
4 -19.9010 2.00000
5 -19.9000 2.00000
6 -19.3999 2.00000
7 -11.2551 2.00000
8 -10.9196 2.00000
9 -10.4211 2.00000
10 -9.8485 2.00000
11 -9.2382 2.00000
12 -9.1490 2.00000
13 -9.0840 2.00000
14 -8.9170 2.00000
15 -8.7586 2.00000
16 -8.5419 2.00000
17 -8.3397 2.00000
18 -8.2315 2.00000
19 -7.9083 2.00000
20 -7.8617 2.00000
21 -7.5309 2.00000
22 -7.4462 2.00000
23 -7.1089 2.00000
24 -6.8600 2.00000
25 -6.6062 2.00000
26 -6.3515 2.00000
27 -6.3216 2.00000
28 -6.1656 2.00000
29 -5.7823 2.00000
30 -5.6678 2.00000
31 -5.4140 2.00000
32 -5.1279 2.00000
33 -5.0679 2.00000
34 -4.8208 2.00000
35 -4.5432 2.00000
36 -4.3167 2.00000
37 -4.1817 2.00000
38 -3.7347 2.00000
39 -3.7291 2.00000
40 -3.6865 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 51.43467 51.43467 51.43467
Ewald 12374.55695-14919.08957 12360.33157 -64.96853 75.22508 37.25510
Hartree 13797.89160-12658.77239 13703.88879 -10.21226 8.06008 15.98028
E(xc) -517.45133 -517.98150 -517.28243 -0.13134 0.19396 0.24151
Local -27939.29531 25818.86194-27819.96805 67.52112 -58.50873 -41.28969
n-local 752.65339 755.42866 750.83914 -1.62575 -0.61821 -2.60279
augment -97.80544 -97.71581 -97.35854 0.72540 -1.28414 -0.24569
Kinetic 1586.31248 1577.71651 1571.52113 11.58584 -12.30325 -5.79462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.2970038 9.8825008 3.4062798 2.8944801 10.7647927 3.5440975
in kB 12.6406047 15.0561321 5.1895163 4.4097821 16.4003165 5.3994835
external PRESSURE = 10.9620844 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27830 6.22225 1.94831 0.012542 0.007724 0.027683
1.27369 8.17278 0.62399 0.009294 -0.002365 -0.037855
3.19117 6.21565 3.34850 0.000113 -0.026349 -0.014154
3.18454 8.17177 4.66095 -0.006377 -0.074004 -0.001893
1.26944 13.86769 1.97484 1.048515 1.582583 -0.531358
3.20713 13.80883 3.58482 0.097098 0.725461 -0.469083
1.19130 12.05595 0.64096 -0.096286 -0.952864 -0.578337
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1.23728 10.11425 1.96321 0.012827 -0.109702 0.068909
1.30327 4.23814 0.62525 0.005677 -0.020135 -0.001937
3.18362 10.10176 3.30280 -0.031797 -0.123776 0.015272
3.21877 4.23210 4.65994 0.002089 -0.028489 -0.018019
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7.01402 8.17436 4.69096 0.003678 0.021501 0.041531
4.97962 13.95351 1.93597 -0.426568 -0.173501 0.101134
6.99251 14.16960 3.23308 -0.892242 1.073172 1.441560
5.17789 12.05243 0.62540 -0.195815 -0.138261 -0.187633
7.01888 12.15776 4.56972 -0.101156 -0.076100 0.212592
5.13227 10.10800 1.96311 -0.003642 0.063335 0.022964
5.13495 4.23669 0.62448 -0.004836 -0.032137 0.003754
7.02081 10.11892 3.35703 -0.029062 0.028771 -0.055449
7.05071 4.24556 4.65946 -0.004556 -0.022407 0.004597
6.95060 15.54930 4.31881 7.712826 -6.630867 -0.801640
1.37483 2.92759 1.69492 0.011523 0.018339 -0.031701
3.29381 2.92556 3.58469 0.015530 -0.001661 0.043084
5.21222 2.92487 1.69381 0.005363 0.023503 -0.021239
7.12513 2.93934 3.58452 0.004025 0.023687 0.023453
2.84394 16.30247 1.69630 -6.728722 -18.742020 -18.217063
3.24982 14.98081 1.88541 0.093879 0.814283 0.473880
0.61666 2.86028 2.35060 -0.012438 -0.001246 0.017823
2.53451 2.85581 2.93098 -0.015581 -0.000263 -0.015066
4.45176 2.85437 2.34692 -0.002776 -0.004360 0.010555
6.36540 2.86611 2.93025 -0.007334 -0.000490 -0.007912
6.25491 16.04549 4.29446 -7.436152 5.206628 -0.332072
3.04950 16.81721 2.19610 7.773129 19.388114 18.558127
1.54284 15.19172 1.05020 -0.840663 -1.805904 0.345526
-----------------------------------------------------------------------------------
total drift: -0.002719 -0.020611 0.002263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -201.0903030729 eV
energy without entropy= -201.1117697246 energy(sigma->0) = -201.09745862
d Force =-0.3453175E+01[-0.998E+01, 0.308E+01] d Energy =-0.1891509E+01-0.156E+01
d Force = 0.3011433E+02[ 0.986E+01, 0.504E+02] d Ewald = 0.3189437E+02-0.178E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 1.891509 1 .order 3.453175 -3.078532 9.984882
(g-gl).g = 0.308E+01 g.g = 0.308E+01 gl.gl = 0.000E+00
g(Force) = 0.308E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.40904 (harmonic = 0.23566) maximal distance =0.06462261
next E = -203.718320 (d E = -0.73651)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2247924E+01 (-0.1208540E+02)
number of electron 142.0000017 magnetization
augmentation part -1.4092889 magnetization
free energy = -0.203338222436E+03 energy without entropy= -0.203358989828E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3305117E+00 (-0.5894283E+00)
number of electron 142.0000018 magnetization
augmentation part -1.4594152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9741
0.9741
free energy = -0.203668734150E+03 energy without entropy= -0.203688220705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2945816E-01 (-0.6044290E-01)
number of electron 142.0000017 magnetization
augmentation part -1.4288607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
1.1161 1.1161
free energy = -0.203639275993E+03 energy without entropy= -0.203658461752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1291272E-01 (-0.8083041E-02)
number of electron 142.0000017 magnetization
augmentation part -1.4363389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
1.9669 1.0295 1.0295
free energy = -0.203626363269E+03 energy without entropy= -0.203645806224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9536357E-03 (-0.6824733E-02)
number of electron 142.0000018 magnetization
augmentation part -1.4488591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
1.9922 0.8394 0.8394 1.1338
free energy = -0.203627316904E+03 energy without entropy= -0.203646715455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.3404372E-02 (-0.1614815E-02)
number of electron 142.0000018 magnetization
augmentation part -1.4437202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
2.0513 0.8437 0.8437 0.9732 0.8421
free energy = -0.203623912533E+03 energy without entropy= -0.203643169165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8367628E-04 (-0.1147482E-02)
number of electron 142.0000017 magnetization
augmentation part -1.4373956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.1928 1.1372 1.1372 0.8689 0.9151 0.9151
free energy = -0.203623996209E+03 energy without entropy= -0.203643197868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7469677E-04 (-0.4089142E-04)
number of electron 142.0000017 magnetization
augmentation part -1.4369796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.4989 1.4215 1.4215 0.9301 0.9301 0.8553 0.8553
free energy = -0.203624070906E+03 energy without entropy= -0.203643233987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7230734E-04 (-0.1915272E-04)
number of electron 142.0000017 magnetization
augmentation part -1.4364543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.4500 1.4206 1.4206 0.8736 0.8736 0.7869 0.9106 0.9106
free energy = -0.203624143213E+03 energy without entropy= -0.203643285023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.4814457E-05 (-0.2133520E-05)
number of electron 142.0000017 magnetization
augmentation part -1.4364543 magnetization
free energy = -0.203624138399E+03 energy without entropy= -0.203643281350E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.4391 2 -88.4506 3 -88.4164 4 -88.4390 5 -88.5147
6 -88.3437 7 -88.3117 8 -88.5145 9 -88.3936 10 -88.8402
11 -88.4607 12 -88.8267 13 -88.4287 14 -88.4364 15 -88.4560
16 -88.4597 17 -88.1580 18 -89.2057 19 -88.3549 20 -88.3786
21 -88.4134 22 -88.8360 23 -88.4215 24 -88.8475 25 -75.8136
26 -75.6841 27 -75.6816 28 -75.6875 29 -75.6954 30 -75.6753
31 -32.8169 32 -39.0152 33 -39.0180 34 -39.0220 35 -39.0181
36 -40.4423 37 -40.4703 38 -36.7765
E-fermi : 0.6926 XC(G=0): -5.6629 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.4211 2.00000
2 -20.3864 2.00000
3 -20.2149 2.00000
4 -19.8875 2.00000
5 -19.8869 2.00000
6 -19.3871 2.00000
7 -11.2190 2.00000
8 -10.8547 2.00000
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10 -9.5567 2.00000
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13 -8.9699 2.00000
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18 -8.0914 2.00000
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23 -7.0668 2.00000
24 -6.8143 2.00000
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29 -5.7573 2.00000
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31 -5.3697 2.00000
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33 -5.0463 2.00000
34 -4.6887 2.00000
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36 -4.2959 2.00000
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45 -3.2909 2.00000
46 -3.2029 2.00000
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48 -2.8861 2.00000
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50 -2.7628 2.00000
51 -2.5322 2.00000
52 -2.3802 2.00000
53 -2.3511 2.00000
54 -2.2222 2.00000
55 -2.0456 2.00000
56 -1.9704 2.00000
57 -1.9367 2.00000
58 -1.7213 2.00000
59 -1.6692 2.00000
60 -1.5766 2.00000
61 -1.4225 2.00000
62 -1.1288 2.00000
63 -1.0648 2.00000
64 -1.0290 2.00000
65 -0.7343 2.00000
66 -0.5238 2.00000
67 -0.2926 2.00000
68 0.0125 2.00002
69 0.2361 2.00579
70 0.4011 2.05901
71 0.6037 1.67626
72 1.0488 -0.03034
73 1.5887 -0.00000
74 1.6517 -0.00000
75 1.7994 -0.00000
76 1.8650 -0.00000
77 2.0096 -0.00000
78 2.1217 -0.00000
79 2.3300 -0.00000
80 2.3365 -0.00000
81 2.7793 -0.00000
82 2.8043 -0.00000
83 2.8472 -0.00000
84 2.9490 -0.00000
85 3.1949 -0.00000
86 3.3503 -0.00000
87 3.4103 -0.00000
88 3.5162 -0.00000
89 3.6235 -0.00000
90 3.6846 -0.00000
91 3.8051 -0.00000
92 3.9179 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.3861 2.00000
2 -20.2676 2.00000
3 -20.2578 2.00000
4 -20.2148 2.00000
5 -19.5298 2.00000
6 -19.5262 2.00000
7 -10.9612 2.00000
8 -10.5293 2.00000
9 -10.4091 2.00000
10 -10.0445 2.00000
11 -9.8071 2.00000
12 -9.4664 2.00000
13 -9.1241 2.00000
14 -8.8106 2.00000
15 -8.5917 2.00000
16 -8.1242 2.00000
17 -8.0805 2.00000
18 -8.0757 2.00000
19 -7.8715 2.00000
20 -7.4579 2.00000
21 -7.2874 2.00000
22 -7.1656 2.00000
23 -6.9668 2.00000
24 -6.8414 2.00000
25 -6.6483 2.00000
26 -6.4276 2.00000
27 -6.2026 2.00000
28 -6.2005 2.00000
29 -5.8828 2.00000
30 -5.6754 2.00000
31 -5.3341 2.00000
32 -4.8946 2.00000
33 -4.6404 2.00000
34 -4.2984 2.00000
35 -4.2720 2.00000
36 -4.0918 2.00000
37 -4.0825 2.00000
38 -3.8204 2.00000
39 -3.7363 2.00000
40 -3.6130 2.00000
41 -3.6014 2.00000
42 -3.4539 2.00000
43 -3.4300 2.00000
44 -3.3882 2.00000
45 -3.2934 2.00000
46 -3.1483 2.00000
47 -2.9601 2.00000
48 -2.8885 2.00000
49 -2.7970 2.00000
50 -2.7478 2.00000
51 -2.7079 2.00000
52 -2.5268 2.00000
53 -2.4598 2.00000
54 -2.4501 2.00000
55 -2.3274 2.00000
56 -2.0704 2.00000
57 -1.8934 2.00000
58 -1.8406 2.00000
59 -1.8260 2.00000
60 -1.8160 2.00000
61 -1.5943 2.00000
62 -1.5406 2.00000
63 -1.4074 2.00000
64 -1.3284 2.00000
65 -1.1557 2.00000
66 -0.9265 2.00000
67 -0.8812 2.00000
68 -0.7529 2.00000
69 -0.5352 2.00000
70 -0.0387 2.00000
71 0.2979 2.01742
72 1.6729 -0.00000
73 1.8143 -0.00000
74 1.8503 -0.00000
75 1.9782 -0.00000
76 2.0956 -0.00000
77 2.4234 -0.00000
78 2.8192 -0.00000
79 2.9392 -0.00000
80 3.0722 -0.00000
81 3.1054 -0.00000
82 3.2025 -0.00000
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84 3.4775 -0.00000
85 3.6164 -0.00000
86 3.6800 -0.00000
87 3.8535 -0.00000
88 3.9753 -0.00000
89 4.1400 -0.00000
90 4.2738 -0.00000
91 4.3188 -0.00000
92 4.3740 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -20.3900 2.00000
2 -20.3858 2.00000
3 -20.2143 2.00000
4 -19.8856 2.00000
5 -19.8850 2.00000
6 -19.4300 2.00000
7 -10.9021 2.00000
8 -10.4901 2.00000
9 -9.9472 2.00000
10 -9.4174 2.00000
11 -9.1953 2.00000
12 -9.0689 2.00000
13 -9.0257 2.00000
14 -8.9489 2.00000
15 -8.9016 2.00000
16 -8.8374 2.00000
17 -8.6012 2.00000
18 -8.4789 2.00000
19 -8.0576 2.00000
20 -8.0392 2.00000
21 -7.7793 2.00000
22 -7.3167 2.00000
23 -7.0454 2.00000
24 -6.9600 2.00000
25 -6.6003 2.00000
26 -6.4442 2.00000
27 -6.0834 2.00000
28 -5.9906 2.00000
29 -5.8213 2.00000
30 -5.5899 2.00000
31 -5.5467 2.00000
32 -5.5422 2.00000
33 -5.0575 2.00000
34 -4.8248 2.00000
35 -4.6403 2.00000
36 -4.3463 2.00000
37 -4.2683 2.00000
38 -4.2563 2.00000
39 -4.0389 2.00000
40 -3.8401 2.00000
41 -3.7569 2.00000
42 -3.5821 2.00000
43 -3.5207 2.00000
44 -3.2943 2.00000
45 -3.2292 2.00000
46 -3.2107 2.00000
47 -2.9223 2.00000
48 -2.7460 2.00000
49 -2.6429 2.00000
50 -2.5285 2.00000
51 -2.4902 2.00000
52 -2.1510 2.00000
53 -1.9681 2.00000
54 -1.8787 2.00000
55 -1.7191 2.00000
56 -1.5711 2.00000
57 -1.5186 2.00000
58 -1.4910 2.00000
59 -1.4333 2.00000
60 -1.2359 2.00000
61 -1.1478 2.00000
62 -0.9848 2.00000
63 -0.9190 2.00000
64 -0.8560 2.00000
65 -0.6056 2.00000
66 -0.4726 2.00000
67 -0.4143 2.00000
68 -0.3964 2.00000
69 -0.0839 2.00000
70 -0.0238 2.00001
71 0.4166 2.06499
72 1.5114 -0.00000
73 1.8330 -0.00000
74 2.1938 -0.00000
75 2.4086 -0.00000
76 2.5026 -0.00000
77 2.5491 -0.00000
78 2.5837 -0.00000
79 2.6867 -0.00000
80 2.8186 -0.00000
81 2.8882 -0.00000
82 2.9526 -0.00000
83 3.0918 -0.00000
84 3.2689 -0.00000
85 3.4739 -0.00000
86 3.5322 -0.00000
87 3.6835 -0.00000
88 3.7613 -0.00000
89 3.8742 -0.00000
90 3.9213 -0.00000
91 4.0068 -0.00000
92 4.0756 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -20.3857 2.00000
2 -20.2436 2.00000
3 -20.2339 2.00000
4 -20.2141 2.00000
5 -19.5574 2.00000
6 -19.5537 2.00000
7 -10.7565 2.00000
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12 -9.2736 2.00000
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22 -7.5863 2.00000
23 -6.9528 2.00000
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25 -6.1330 2.00000
26 -5.8806 2.00000
27 -5.7717 2.00000
28 -5.6089 2.00000
29 -5.4395 2.00000
30 -5.2807 2.00000
31 -5.1405 2.00000
32 -5.0627 2.00000
33 -4.8274 2.00000
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69 -0.3724 2.00000
70 -0.0045 2.00001
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81 3.3209 -0.00000
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88 4.1349 -0.00000
89 4.2248 -0.00000
90 4.3001 -0.00000
91 4.4011 -0.00000
92 4.6025 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.027 26.550 0.001 0.001 -0.000 0.001 0.002 -0.000
26.550 37.052 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.271 -0.000 0.000 7.963 -0.000 0.000
0.001 0.001 -0.000 4.271 0.000 -0.000 7.963 0.000
-0.000 -0.000 0.000 0.000 4.271 0.000 0.000 7.963
0.001 0.002 7.963 -0.000 0.000 14.857 -0.001 0.000
0.002 0.002 -0.000 7.963 0.000 -0.001 14.857 0.000
-0.000 -0.000 0.000 0.000 7.963 0.000 0.000 14.856
total augmentation occupancy for first ion, spin component: 1
5.571 -2.086 0.013 0.036 0.003 -0.004 -0.010 -0.001
-2.086 0.895 -0.017 -0.035 -0.000 0.004 0.008 0.001
0.013 -0.017 2.982 -0.004 -0.010 -0.669 0.003 0.003
0.036 -0.035 -0.004 2.904 -0.002 0.003 -0.651 0.001
0.003 -0.000 -0.010 -0.002 2.908 0.003 0.001 -0.646
-0.004 0.004 -0.669 0.003 0.003 0.158 -0.001 -0.001
-0.010 0.008 0.003 -0.651 0.001 -0.001 0.154 -0.000
-0.001 0.001 0.003 0.001 -0.646 -0.001 -0.000 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12420.09724-14987.98368 12397.77991 -47.76537 52.03987 42.31100
Hartree 13833.59881-12704.78155 13740.04320 -6.20492 4.46255 17.76138
E(xc) -516.54215 -517.09493 -516.37401 -0.10986 0.27468 0.25052
Local -28022.36092 25922.28017-27897.56384 47.49799 -41.00446 -49.83418
n-local 756.90194 758.82375 754.14367 -1.40495 -1.82428 -1.61184
augment -98.45656 -97.92811 -97.82561 0.73410 -0.71827 -0.21327
Kinetic 1580.21773 1576.05572 1564.96983 10.82145 -11.69558 -8.06752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8907512 0.8060359 -3.3921919 3.5684317 1.5345051 0.5960863
in kB 7.4511297 1.2280073 -5.1680532 5.4365570 2.3378406 0.9081461
external PRESSURE = 1.1703613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.268E+00 0.813E+02 0.304E+01 -.212E+00 -.815E+02 -.332E+01 -.505E-01 0.233E+00 0.263E+00 -.927E-05 0.809E-03 -.239E-03
-.496E+00 -.317E+01 -.854E+00 0.340E+00 0.332E+01 0.651E+00 0.171E+00 -.141E+00 0.220E+00 0.648E-04 -.438E-03 0.155E-03
0.216E+00 0.815E+02 -.311E+01 -.183E+00 -.817E+02 0.348E+01 -.305E-01 0.240E+00 -.329E+00 0.812E-04 0.776E-03 0.197E-03
-.787E-01 -.310E+01 0.794E+00 0.706E-01 0.323E+01 -.820E+00 0.106E-01 -.168E+00 -.294E-01 0.655E-04 -.509E-03 -.202E-04
0.368E+02 -.256E+03 -.417E+01 -.370E+02 0.258E+03 0.172E+00 -.674E+00 -.267E+01 0.384E+01 0.284E-02 0.104E-01 -.125E-02
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0.831E+01 -.184E+03 0.251E+01 -.779E+01 0.184E+03 -.235E+01 -.577E+00 -.912E+00 -.300E+00 0.217E-03 0.214E-02 -.238E-03
-.163E+01 -.173E+03 -.125E+01 0.152E+01 0.173E+03 0.140E+01 -.239E-01 -.121E-02 -.324E+00 -.213E-03 0.839E-03 0.944E-03
0.187E+00 -.922E+02 0.633E+00 -.633E+00 0.925E+02 -.514E+00 0.475E+00 -.328E+00 -.119E+00 0.715E-04 -.504E-03 -.235E-03
0.220E+01 0.179E+03 0.503E+02 -.217E+01 -.178E+03 -.519E+02 -.318E-01 -.136E+01 0.165E+01 0.197E-04 0.311E-02 -.792E-03
-.641E+00 -.929E+02 0.206E+01 0.582E+00 0.926E+02 -.163E+01 0.405E-01 0.112E+00 -.330E+00 0.403E-05 -.693E-03 -.101E-03
0.236E+01 0.181E+03 -.506E+02 -.236E+01 -.179E+03 0.521E+02 -.346E-02 -.155E+01 -.158E+01 0.556E-04 0.273E-02 0.561E-03
0.183E+00 0.815E+02 0.298E+01 -.198E+00 -.817E+02 -.330E+01 0.802E-02 0.182E+00 0.306E+00 -.149E-04 0.793E-03 -.271E-03
0.632E+00 -.323E+01 -.733E+00 -.480E+00 0.337E+01 0.610E+00 -.172E+00 -.164E+00 0.151E+00 -.940E-04 -.532E-03 0.121E-03
0.226E+00 0.800E+02 -.304E+01 -.208E+00 -.804E+02 0.327E+01 -.204E-01 0.377E+00 -.224E+00 -.614E-04 0.774E-03 0.204E-03
0.169E+00 -.351E+01 0.118E+01 -.179E+00 0.369E+01 -.810E+00 -.366E-02 -.173E+00 -.369E+00 -.338E-04 -.442E-03 -.151E-03
-.374E+02 -.286E+03 0.141E+02 0.351E+02 0.286E+03 -.159E+02 0.231E+01 -.735E+00 0.179E+01 -.454E-03 0.596E-02 -.822E-03
0.217E+01 -.245E+03 0.487E+02 -.330E+01 0.244E+03 -.494E+02 0.647E+00 0.114E+01 0.132E+01 0.769E-03 0.898E-02 0.158E-02
-.730E+01 -.187E+03 0.172E+01 0.725E+01 0.188E+03 -.117E+01 0.516E-02 -.714E+00 -.564E+00 0.588E-04 0.172E-02 -.354E-04
0.124E+01 -.191E+03 0.249E+01 -.140E+01 0.191E+03 -.211E+01 0.118E+00 -.180E+00 -.219E+00 0.158E-03 0.238E-02 -.112E-03
-.266E+00 -.932E+02 0.147E+00 0.675E+00 0.934E+02 -.298E+00 -.465E+00 -.180E+00 0.790E-01 -.835E-04 -.507E-03 -.180E-03
0.242E+01 0.180E+03 0.502E+02 -.245E+01 -.178E+03 -.518E+02 0.268E-01 -.142E+01 0.162E+01 -.137E-03 0.312E-02 -.779E-03
0.697E+00 -.942E+02 -.406E+01 -.528E+00 0.941E+02 0.317E+01 -.165E+00 0.802E-01 0.861E+00 0.350E-04 -.235E-03 0.410E-03
0.229E+01 0.179E+03 -.503E+02 -.229E+01 -.177E+03 0.520E+02 -.135E-02 -.134E+01 -.170E+01 -.125E-03 0.312E-02 0.757E-03
-.292E+02 -.564E+03 -.523E+02 0.630E+02 0.563E+03 0.726E+02 -.324E+02 0.261E+00 -.207E+02 0.706E-02 0.588E-02 -.327E-02
-.258E+02 0.605E+03 0.508E+02 0.492E+02 -.626E+03 -.574E+02 -.234E+02 0.210E+02 0.661E+01 -.226E-03 0.391E-02 -.374E-03
-.258E+02 0.605E+03 -.504E+02 0.493E+02 -.625E+03 0.569E+02 -.235E+02 0.208E+02 -.644E+01 -.288E-03 0.366E-02 0.616E-03
-.258E+02 0.605E+03 0.508E+02 0.493E+02 -.626E+03 -.574E+02 -.235E+02 0.209E+02 0.660E+01 -.902E-03 0.394E-02 -.531E-03
-.257E+02 0.603E+03 -.508E+02 0.491E+02 -.623E+03 0.573E+02 -.234E+02 0.208E+02 -.649E+01 -.612E-03 0.368E-02 0.371E-03
0.144E+02 -.622E+03 0.605E+02 -.372E+02 0.622E+03 -.949E+02 0.232E+02 -.202E+01 0.332E+02 -.359E-01 -.204E-01 -.412E-01
-.386E+02 -.185E+03 0.322E+01 0.418E+02 0.185E+03 -.397E+01 -.276E+01 0.202E+01 0.754E+00 -.955E-02 0.168E-01 -.633E-02
0.412E+02 0.105E+03 -.311E+02 -.465E+02 -.105E+03 0.358E+02 0.527E+01 0.698E+00 -.470E+01 -.363E-03 0.404E-03 0.247E-03
0.414E+02 0.105E+03 0.311E+02 -.467E+02 -.106E+03 -.358E+02 0.528E+01 0.721E+00 0.469E+01 -.100E-03 0.407E-03 -.886E-05
0.415E+02 0.105E+03 -.310E+02 -.468E+02 -.106E+03 0.357E+02 0.529E+01 0.723E+00 -.469E+01 -.474E-03 0.400E-03 0.314E-03
0.413E+02 0.105E+03 0.308E+02 -.466E+02 -.105E+03 -.355E+02 0.527E+01 0.736E+00 0.468E+01 -.364E-03 0.398E-03 -.185E-03
0.680E+02 -.146E+03 -.340E+01 -.766E+02 0.153E+03 0.342E+01 0.727E+01 -.561E+01 -.599E-01 0.771E-03 0.176E-02 -.189E-03
-.283E+02 -.155E+03 -.597E+02 0.324E+02 0.164E+03 0.682E+02 -.293E+01 -.657E+01 -.661E+01 -.492E-02 -.697E-02 -.915E-02
0.223E+02 -.887E+02 0.237E+02 -.229E+02 0.905E+02 -.258E+02 -.309E+00 -.253E+01 0.159E+01 0.363E-02 0.485E-02 0.158E-02
-----------------------------------------------------------------------------------------------
0.796E+02 -.601E+02 -.144E+02 0.711E-13 -.597E-12 -.568E-13 -.796E+02 0.601E+02 0.145E+02 -.403E-01 0.686E-01 -.609E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27826 6.22226 1.94973 0.006192 0.003102 -0.018141
1.27320 8.17238 0.62249 0.016605 0.005645 0.017074
3.19106 6.21618 3.34662 0.002466 -0.022909 0.035111
3.18429 8.17202 4.66352 0.003086 -0.033688 -0.055297
1.34327 13.95747 1.95980 -0.791618 -0.830494 -0.156045
3.18957 13.79909 3.56826 0.404465 0.546636 0.078142
1.19194 12.06075 0.63782 -0.061739 -0.458552 -0.138837
3.17453 11.88495 4.83506 -0.138879 -0.134641 -0.174234
1.23611 10.11451 1.96471 0.030046 -0.047994 -0.000610
1.30329 4.23766 0.62473 0.001836 0.002655 0.011470
3.18373 10.10514 3.29860 -0.018240 -0.120431 0.096658
3.21885 4.23122 4.66109 -0.000782 0.005463 -0.030412
5.10329 6.21885 1.94877 -0.006424 -0.011584 -0.016891
5.09466 8.16929 0.62431 -0.019320 -0.025287 0.028563
7.02170 6.23510 3.33981 -0.002638 0.003443 0.007662
7.01471 8.17435 4.69164 -0.013109 0.008238 0.000230
4.97198 13.96976 1.93938 0.010306 -0.431418 -0.029687
6.99961 14.19780 3.23927 -0.478023 -0.026763 0.565072
5.17613 12.04781 0.62232 -0.047385 0.043757 -0.008282
7.01918 12.15381 4.56628 -0.046250 0.059267 0.161967
5.13483 10.10908 1.96700 -0.055890 0.002491 -0.072145
5.13511 4.23572 0.62378 -0.004267 0.008644 0.016996
7.02012 10.11831 3.35713 0.004323 0.024101 -0.022372
7.05088 4.24511 4.65958 -0.005116 0.000085 -0.000944
6.98048 15.50879 4.30831 1.441316 -1.291393 -0.308230
1.37497 2.92821 1.69476 0.001156 -0.005682 -0.008828
3.29401 2.92688 3.58475 0.001961 -0.029090 0.015752
5.21200 2.92586 1.69354 0.006266 -0.011504 -0.002217
7.12514 2.93973 3.58464 0.001007 0.001176 0.006599
2.77317 16.25022 1.61974 0.383929 -1.697126 -1.272055
3.21377 14.88745 1.89908 0.445437 2.261867 -0.005311
0.61645 2.86008 2.35059 0.000066 0.003284 0.007352
2.53433 2.85547 2.93085 -0.001887 0.006638 -0.002805
4.45171 2.85422 2.34677 0.000738 0.001089 0.007108
6.36541 2.86594 2.93031 -0.002340 0.003244 -0.003807
6.22308 16.07032 4.29362 -1.291804 0.901736 -0.044400
3.06826 16.85901 2.25095 1.111780 2.041510 1.837475
1.56845 15.17868 1.09360 -0.887270 -0.755515 -0.521679
-----------------------------------------------------------------------------------
total drift: -0.018022 -0.011431 0.002608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.6241383986 eV
energy without entropy= -203.6432813505 energy(sigma->0) = -203.63051938
d Force = 0.3002915E+01[ 0.105E+00, 0.590E+01] d Energy = 0.2533835E+01 0.469E+00
d Force =-0.1362781E+02[-0.214E+02,-0.582E+01] d Ewald =-0.1409459E+02 0.467E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3042920E+00 (-0.9365723E+01)
number of electron 142.0000028 magnetization
augmentation part -1.4597701 magnetization
free energy = -0.203319851219E+03 energy without entropy= -0.203339827810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3662081E+00 (-0.5498091E+00)
number of electron 142.0000028 magnetization
augmentation part -1.4558122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
0.8198
free energy = -0.203686059303E+03 energy without entropy= -0.203703037765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3319905E-01 (-0.2905711E-01)
number of electron 142.0000027 magnetization
augmentation part -1.4247856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
1.1773 1.1773
free energy = -0.203652860251E+03 energy without entropy= -0.203668420259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2779441E-01 (-0.1699933E-01)
number of electron 142.0000028 magnetization
augmentation part -1.4442184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
1.9264 0.8653 0.8653
free energy = -0.203625065838E+03 energy without entropy= -0.203638093226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3384676E-02 (-0.2370989E-02)
number of electron 142.0000028 magnetization
augmentation part -1.4503509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.2126 0.9471 0.9471 0.9830
free energy = -0.203621681162E+03 energy without entropy= -0.203632107967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1841518E-02 (-0.2344944E-02)
number of electron 142.0000028 magnetization
augmentation part -1.4428765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.1269 1.1561 1.1561 0.9585 0.9585
free energy = -0.203619839645E+03 energy without entropy= -0.203630252092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4325928E-03 (-0.7755898E-03)
number of electron 142.0000028 magnetization
augmentation part -1.4381777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.3661 1.1683 1.1683 0.8652 1.0135 1.0135
free energy = -0.203620272238E+03 energy without entropy= -0.203630376419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1616639E-03 (-0.7100225E-04)
number of electron 142.0000028 magnetization
augmentation part -1.4391188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
2.5105 1.3276 1.3276 1.0428 1.0428 0.9206 0.9206
free energy = -0.203620110574E+03 energy without entropy= -0.203630141908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3844929E-04 (-0.3438899E-04)
number of electron 142.0000028 magnetization
augmentation part -1.4400756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
2.7675 1.9788 1.0918 1.0918 0.9187 0.9187 1.0498 0.8582
free energy = -0.203620149023E+03 energy without entropy= -0.203630150292E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8844164E-04 (-0.6508806E-05)
number of electron 142.0000028 magnetization
augmentation part -1.4399416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
2.7254 2.2900 1.1995 1.1995 1.1145 1.1145 0.9386 0.9386 0.8210
free energy = -0.203620237465E+03 energy without entropy= -0.203630189903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2400112E-03 (-0.1918881E-04)
number of electron 142.0000028 magnetization
augmentation part -1.4394955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
3.1435 2.3414 1.4369 1.4369 1.0873 1.0873 0.8792 0.8792 0.8930 0.8930
free energy = -0.203620477476E+03 energy without entropy= -0.203630380490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1775992E-03 (-0.6840879E-05)
number of electron 142.0000028 magnetization
augmentation part -1.4395957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
3.8268 2.5911 1.1438 1.1438 1.4791 1.4791 0.9613 0.9613 0.8619 0.9077
0.9077
free energy = -0.203620655075E+03 energy without entropy= -0.203630512458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1306807E-03 (-0.8098473E-05)
number of electron 142.0000028 magnetization
augmentation part -1.4400453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
5.0323 2.5157 1.8572 1.0822 1.0822 1.1652 1.1652 0.9641 0.9641 1.0948
0.8636 0.8636
free energy = -0.203620785756E+03 energy without entropy= -0.203630664783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.8096341E-04 (-0.7080652E-06)
number of electron 142.0000028 magnetization
augmentation part -1.4399828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
5.2955 2.6004 2.0400 1.0950 1.0950 1.3929 1.3929 0.9740 0.9740 0.9994
0.8814 0.8612 0.8612
free energy = -0.203620866719E+03 energy without entropy= -0.203630747987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6781412E-04 (-0.1937740E-05)
number of electron 142.0000028 magnetization
augmentation part -1.4397785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
5.6517 2.4818 2.0792 1.6142 1.6142 1.0396 1.0396 1.0069 1.0069 0.9712
0.8517 0.8517 0.9408 0.9408
free energy = -0.203620934533E+03 energy without entropy= -0.203630825338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4457785E-04 (-0.2397685E-06)
number of electron 142.0000028 magnetization
augmentation part -1.4398040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
6.5723 3.2092 2.4610 1.6591 1.0432 1.0432 1.1479 1.1479 1.2215 1.0095
1.0095 1.0101 1.0101 0.8528 0.8528
free energy = -0.203620979111E+03 energy without entropy= -0.203630870057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.4538247E-04 (-0.5242677E-06)
number of electron 142.0000028 magnetization
augmentation part -1.4398533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
6.8467 3.4790 2.4330 1.6444 1.6444 1.0210 1.0210 1.1528 1.1528 1.1891
1.1891 0.9754 0.9754 0.8542 0.8542 0.8869
free energy = -0.203621024494E+03 energy without entropy= -0.203630923104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1416348E-04 (-0.9666324E-07)
number of electron 142.0000028 magnetization
augmentation part -1.4398632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
7.9076 3.8830 2.4856 2.3014 1.5466 1.5466 1.0319 1.0319 1.1802 1.1802
0.9896 0.9896 1.0050 1.0050 0.8549 0.8549 0.8806
free energy = -0.203621038657E+03 energy without entropy= -0.203630934447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.8883828E-05 (-0.6159016E-07)
number of electron 142.0000028 magnetization
augmentation part -1.4398632 magnetization
free energy = -0.203621047541E+03 energy without entropy= -0.203630942339E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.2339 2 -88.2433 3 -88.2103 4 -88.2316 5 -88.3974
6 -88.0279 7 -88.1583 8 -88.2987 9 -88.2063 10 -88.6483
11 -88.2641 12 -88.6351 13 -88.2312 14 -88.2395 15 -88.2535
16 -88.2534 17 -88.0322 18 -89.0304 19 -88.1837 20 -88.2018
21 -88.2208 22 -88.6471 23 -88.2269 24 -88.6556 25 -75.8360
26 -75.5131 27 -75.5109 28 -75.5179 29 -75.5228 30 -76.8125
31 -33.1575 32 -38.8447 33 -38.8481 34 -38.8495 35 -38.8444
36 -39.5955 37 -40.6415 38 -36.0794
E-fermi : 0.9840 XC(G=0): -5.6856 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8187 2.00000
2 -20.2488 2.00000
3 -19.8831 2.00000
4 -19.7150 2.00000
5 -19.7142 2.00000
6 -19.2142 2.00000
7 -10.9668 2.00000
8 -10.5932 2.00000
9 -10.1519 2.00000
10 -9.6474 2.00000
11 -8.9796 2.00000
12 -8.9727 2.00000
13 -8.8767 2.00000
14 -8.7030 2.00000
15 -8.5574 2.00000
16 -8.3251 2.00000
17 -8.1371 2.00000
18 -8.0454 2.00000
19 -7.6988 2.00000
20 -7.6712 2.00000
21 -7.3444 2.00000
22 -7.2591 2.00000
23 -6.8999 2.00000
24 -6.6585 2.00000
25 -6.5239 2.00000
26 -6.1908 2.00000
27 -6.1168 2.00000
28 -5.9700 2.00000
29 -5.8053 2.00000
30 -5.5434 2.00000
31 -5.3393 2.00000
32 -5.1979 2.00000
33 -4.9178 2.00000
34 -4.8459 2.00000
35 -4.5803 2.00000
36 -4.3597 2.00000
37 -4.1126 2.00000
38 -3.8875 2.00000
39 -3.5592 2.00000
40 -3.5440 2.00000
41 -3.5387 2.00000
42 -3.4550 2.00000
43 -3.2638 2.00000
44 -3.1143 2.00000
45 -3.1100 2.00000
46 -3.0469 2.00000
47 -2.9933 2.00000
48 -2.7264 2.00000
49 -2.6492 2.00000
50 -2.5966 2.00000
51 -2.3678 2.00000
52 -2.2288 2.00000
53 -2.1791 2.00000
54 -2.0729 2.00000
55 -1.9620 2.00000
56 -1.7868 2.00000
57 -1.7599 2.00000
58 -1.5791 2.00000
59 -1.5315 2.00000
60 -1.3670 2.00000
61 -1.2125 2.00000
62 -0.9699 2.00000
63 -0.8845 2.00000
64 -0.7616 2.00000
65 -0.5839 2.00000
66 -0.3829 2.00000
67 -0.0170 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
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26.516 37.004 0.001 0.001 -0.000 0.002 0.001 -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12414.51736-14982.53110 12418.33194 -68.69030 52.64104 40.29317
Hartree 13872.29235-12751.29255 13783.33885 -9.49982 4.52840 19.20071
E(xc) -516.25456 -516.84749 -516.10815 -0.14400 0.14741 0.27507
Local -28060.33900 25971.10726-27964.01632 68.77438 -43.35796 -50.91965
n-local 756.12361 760.64769 755.23726 -1.50447 1.40203 -2.15118
augment -98.39571 -97.96087 -97.77986 0.68865 -0.87194 -0.08033
Kinetic 1581.93752 1571.15413 1564.56122 11.82399 -13.43854 -7.09379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3162438 5.7117248 -5.0003989 1.4484299 1.0504431 -0.4760045
in kB 2.0053163 8.7018949 -7.6181797 2.2067037 1.6003652 -0.7251997
external PRESSURE = 1.0296772 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.779E+02 -.560E+02 -.116E+02 -.462E-13 -.654E-12 -.249E-13 -.779E+02 0.560E+02 0.116E+02 0.765E-03 -.168E-02 -.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27855 6.22238 1.94785 0.012530 0.002682 0.060960
1.27429 8.17293 0.62438 -0.000231 -0.023372 -0.082341
3.19125 6.21479 3.34958 -0.005796 -0.026415 -0.070968
3.18462 8.17039 4.65917 -0.008910 -0.089138 0.080535
1.25208 13.85220 1.96488 0.862252 1.504288 -0.290668
3.22046 13.82993 3.58449 -0.036718 0.615424 -0.554918
1.18881 12.03750 0.63436 -0.062122 -0.848768 -0.536877
3.16235 11.87399 4.82226 0.098239 0.194738 -0.083611
1.23830 10.11227 1.96351 0.002452 -0.165597 0.129670
1.30335 4.23814 0.62562 0.006571 0.008233 -0.041058
3.18287 10.09738 3.30599 -0.001060 -0.101398 -0.093762
3.21875 4.23213 4.65890 0.003753 -0.014385 0.041048
5.10297 6.21812 1.94689 -0.011214 -0.009829 0.079192
5.09344 8.16769 0.62714 -0.014954 -0.012479 -0.093171
7.02149 6.23528 3.34078 0.004167 0.006957 -0.053816
7.01362 8.17471 4.69112 0.008712 0.022451 0.072872
4.97837 13.93875 1.93546 -0.555215 0.130123 0.318259
6.97375 14.17469 3.25849 -0.520391 -0.371855 0.160933
5.17548 12.05327 0.62437 -0.220482 -0.284922 -0.262427
7.01698 12.15941 4.57585 -0.139386 -0.185542 0.131419
5.13046 10.10834 1.96090 0.003614 0.058194 0.099021
5.13480 4.23684 0.62505 -0.005038 -0.015271 -0.040223
7.02084 10.11981 3.35610 -0.069973 0.040291 -0.066784
7.05053 4.24547 4.65944 -0.001801 0.009496 0.037679
7.01852 15.48541 4.30337 -1.513792 1.317190 -0.104316
1.37491 2.92749 1.69450 -0.001140 -0.020858 0.004913
3.29394 2.92461 3.58537 -0.002495 -0.031947 0.003509
5.21244 2.92460 1.69366 -0.008457 -0.006995 0.007834
7.12518 2.93948 3.58482 -0.007238 -0.016451 -0.007289
2.84464 16.21873 1.62527 -0.514406 6.958747 -0.024610
3.26080 15.05640 1.88820 2.333121 -5.173684 1.613977
0.61661 2.86037 2.35091 0.001562 0.009927 0.006625
2.53439 2.85602 2.93084 0.000851 0.007383 -0.004121
4.45178 2.85438 2.34719 0.008465 0.004007 0.002499
6.36530 2.86621 2.93010 0.004321 0.010196 0.000529
6.19293 16.08933 4.29239 1.619856 -1.299839 0.007936
3.10095 16.91330 2.28638 -0.178764 -0.325508 -0.720898
1.51075 15.15669 1.03760 -1.090884 -1.876075 0.272447
-----------------------------------------------------------------------------------
total drift: -0.005873 -0.030359 0.003491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.6210475409 eV
energy without entropy= -203.6309423387 energy(sigma->0) = -203.62434581
d Force =-0.8897290E-01[-0.136E+01, 0.118E+01] d Energy =-0.3090858E-02-0.859E-01
d Force =-0.2068182E+02[-0.268E+02,-0.145E+02] d Ewald =-0.2042462E+02-0.257E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.003091 1 .order 0.088973 -1.178360 1.356305
(g-gl).g = 0.161E+01 g.g = 0.143E+01 gl.gl = 0.308E+01
g(Force) = 0.143E+01 g(Stress)= 0.000E+00 ortho =-0.178E+00
gamma = 0.52209
trial = 0.88181
opt step = 0.45472 (harmonic = 0.40995) maximal distance =0.08712545
next E = -203.939739 (d E = -0.31560)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2468038E+00 (-0.2257140E+01)
number of electron 142.0000038 magnetization
augmentation part -1.4175928 magnetization
free energy = -0.203867842489E+03 energy without entropy= -0.203876930859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.8257876E-01 (-0.1258089E+00)
number of electron 142.0000039 magnetization
augmentation part -1.4269046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9233
0.9233
free energy = -0.203950421249E+03 energy without entropy= -0.203961790805E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1229656E-01 (-0.5396545E-02)
number of electron 142.0000039 magnetization
augmentation part -1.4403973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2652 1.3177
free energy = -0.203938124690E+03 energy without entropy= -0.203949175052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.4932280E-02 (-0.2071595E-02)
number of electron 142.0000039 magnetization
augmentation part -1.4389972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
1.9556 1.0048 1.0048
free energy = -0.203933192410E+03 energy without entropy= -0.203943860447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2069214E-03 (-0.5438408E-03)
number of electron 142.0000039 magnetization
augmentation part -1.4369154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.2205 0.9083 1.1042 1.1042
free energy = -0.203933399332E+03 energy without entropy= -0.203944334156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3521492E-03 (-0.2315336E-03)
number of electron 142.0000039 magnetization
augmentation part -1.4394068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.3324 0.9548 0.9548 1.1613 1.1613
free energy = -0.203933751481E+03 energy without entropy= -0.203944644742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1865139E-03 (-0.2235036E-04)
number of electron 142.0000039 magnetization
augmentation part -1.4396951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
2.5472 1.9926 1.0637 0.9273 1.0291 1.0291
free energy = -0.203933937995E+03 energy without entropy= -0.203944902440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.3250149E-03 (-0.2663223E-04)
number of electron 142.0000039 magnetization
augmentation part -1.4390002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.7520 1.9247 0.9499 0.9499 1.1468 0.8863 0.8863
free energy = -0.203934263010E+03 energy without entropy= -0.203945272413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8480803E-04 (-0.3071681E-05)
number of electron 142.0000039 magnetization
augmentation part -1.4390270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
2.6147 2.0573 1.0848 1.0848 0.9088 0.9088 1.1455 1.1455
free energy = -0.203934347818E+03 energy without entropy= -0.203945373059E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1599553E-03 (-0.1086716E-04)
number of electron 142.0000039 magnetization
augmentation part -1.4395023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.9253 2.2373 1.4486 1.4486 1.0315 1.0315 0.8648 0.9333 0.9333
free energy = -0.203934507773E+03 energy without entropy= -0.203945542961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1599284E-03 (-0.5912592E-05)
number of electron 142.0000039 magnetization
augmentation part -1.4392982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
3.4158 2.5598 1.5252 1.5252 1.0005 1.0005 0.8651 0.8651 0.9603 0.9603
free energy = -0.203934667702E+03 energy without entropy= -0.203945743218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7794250E-04 (-0.1820982E-05)
number of electron 142.0000039 magnetization
augmentation part -1.4391875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
4.1143 2.5621 1.6580 1.0040 1.0040 1.2051 1.2051 1.1835 0.9612 0.9612
0.8407
free energy = -0.203934745644E+03 energy without entropy= -0.203945819044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4327623E-04 (-0.9947548E-06)
number of electron 142.0000039 magnetization
augmentation part -1.4392218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
4.4168 2.5186 0.9618 0.9618 1.3092 1.3092 1.2783 1.2783 0.8762 0.8762
0.9873 0.9873
free energy = -0.203934788920E+03 energy without entropy= -0.203945858380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2059275E-04 (-0.2275704E-06)
number of electron 142.0000039 magnetization
augmentation part -1.4392458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6309
5.3819 2.5438 1.8640 1.8640 1.0068 1.0068 1.2076 1.2076 1.1673 1.1673
0.9619 0.9113 0.9113
free energy = -0.203934809513E+03 energy without entropy= -0.203945884607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2358907E-04 (-0.3996013E-06)
number of electron 142.0000039 magnetization
augmentation part -1.4392565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
6.5731 2.7500 2.3543 1.4732 1.4732 0.9944 0.9944 1.1696 1.1696 1.0594
1.0594 0.8741 0.8741 0.9895
free energy = -0.203934833102E+03 energy without entropy= -0.203945906190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7842840E-05 (-0.1568724E-06)
number of electron 142.0000039 magnetization
augmentation part -1.4392565 magnetization
free energy = -0.203934840945E+03 energy without entropy= -0.203945908654E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3192 2 -88.3342 3 -88.2965 4 -88.3234 5 -88.4880
6 -88.2138 7 -88.2501 8 -88.4201 9 -88.2982 10 -88.7278
11 -88.3608 12 -88.7147 13 -88.3125 14 -88.3249 15 -88.3373
16 -88.3434 17 -88.1144 18 -89.1385 19 -88.2827 20 -88.3036
21 -88.3148 22 -88.7251 23 -88.3229 24 -88.7350 25 -75.8440
26 -75.5844 27 -75.5824 28 -75.5884 29 -75.5947 30 -76.2103
31 -32.9994 32 -38.9154 33 -38.9188 34 -38.9212 35 -38.9166
36 -39.9614 37 -40.4609 38 -36.4310
E-fermi : 0.8840 XC(G=0): -5.6600 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0314 2.00000
2 -20.3205 2.00000
3 -20.0538 2.00000
4 -19.7868 2.00000
5 -19.7863 2.00000
6 -19.2863 2.00000
7 -11.0841 2.00000
8 -10.7024 2.00000
9 -10.1410 2.00000
10 -9.5484 2.00000
11 -9.0876 2.00000
12 -9.0166 2.00000
13 -8.9251 2.00000
14 -8.7980 2.00000
15 -8.6133 2.00000
16 -8.4227 2.00000
17 -8.2314 2.00000
18 -8.0933 2.00000
19 -7.7920 2.00000
20 -7.7454 2.00000
21 -7.4178 2.00000
22 -7.3406 2.00000
23 -6.9887 2.00000
24 -6.7339 2.00000
25 -6.5351 2.00000
26 -6.2591 2.00000
27 -6.1962 2.00000
28 -6.0399 2.00000
29 -5.7216 2.00000
30 -5.5875 2.00000
31 -5.2985 2.00000
32 -5.1005 2.00000
33 -4.9558 2.00000
34 -4.8521 2.00000
35 -4.4806 2.00000
36 -4.3166 2.00000
37 -4.1681 2.00000
38 -3.8058 2.00000
39 -3.6170 2.00000
40 -3.6132 2.00000
41 -3.5816 2.00000
42 -3.5079 2.00000
43 -3.3347 2.00000
44 -3.1909 2.00000
45 -3.1858 2.00000
46 -3.1272 2.00000
47 -3.0596 2.00000
48 -2.8078 2.00000
49 -2.7372 2.00000
50 -2.6779 2.00000
51 -2.4517 2.00000
52 -2.3044 2.00000
53 -2.2609 2.00000
54 -2.1367 2.00000
55 -2.0276 2.00000
56 -1.8803 2.00000
57 -1.8481 2.00000
58 -1.6510 2.00000
59 -1.6081 2.00000
60 -1.4726 2.00000
61 -1.3166 2.00000
62 -1.0455 2.00000
63 -0.9656 2.00000
64 -0.8896 2.00000
65 -0.6679 2.00000
66 -0.4503 2.00000
67 -0.1595 2.00000
68 0.1080 2.00000
69 0.3602 2.00134
70 0.4624 2.01112
71 0.7261 1.97464
72 1.0900 -0.05597
73 1.6742 -0.00000
74 1.7436 -0.00000
75 1.8900 -0.00000
76 1.9461 -0.00000
77 2.1178 -0.00000
78 2.2217 -0.00000
79 2.4263 -0.00000
80 2.4332 -0.00000
81 2.8445 -0.00000
82 2.8699 -0.00000
83 2.9253 -0.00000
84 3.0322 -0.00000
85 3.2820 -0.00000
86 3.4592 -0.00000
87 3.5055 -0.00000
88 3.5973 -0.00000
89 3.7163 -0.00000
90 3.7591 -0.00000
91 3.8247 -0.00000
92 3.9317 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0313 2.00000
2 -20.1666 2.00000
3 -20.1576 2.00000
4 -20.0536 2.00000
5 -19.4285 2.00000
6 -19.4260 2.00000
7 -10.7600 2.00000
8 -10.4371 2.00000
9 -10.2932 2.00000
10 -9.9656 2.00000
11 -9.7451 2.00000
12 -9.3697 2.00000
13 -9.1681 2.00000
14 -8.6979 2.00000
15 -8.6180 2.00000
16 -8.0584 2.00000
17 -7.9771 2.00000
18 -7.9721 2.00000
19 -7.7784 2.00000
20 -7.4666 2.00000
21 -7.2156 2.00000
22 -7.0741 2.00000
23 -6.8580 2.00000
24 -6.7872 2.00000
25 -6.5735 2.00000
26 -6.3565 2.00000
27 -6.0895 2.00000
28 -6.0874 2.00000
29 -5.8892 2.00000
30 -5.6198 2.00000
31 -5.3963 2.00000
32 -4.8868 2.00000
33 -4.7692 2.00000
34 -4.4292 2.00000
35 -4.2856 2.00000
36 -3.9938 2.00000
37 -3.9884 2.00000
38 -3.7810 2.00000
39 -3.7156 2.00000
40 -3.5218 2.00000
41 -3.5030 2.00000
42 -3.4332 2.00000
43 -3.3964 2.00000
44 -3.3023 2.00000
45 -3.2370 2.00000
46 -3.0483 2.00000
47 -2.9212 2.00000
48 -2.7963 2.00000
49 -2.7150 2.00000
50 -2.6728 2.00000
51 -2.6236 2.00000
52 -2.4340 2.00000
53 -2.3922 2.00000
54 -2.3431 2.00000
55 -2.2702 2.00000
56 -1.9871 2.00000
57 -1.8683 2.00000
58 -1.7284 2.00000
59 -1.7144 2.00000
60 -1.7072 2.00000
61 -1.5370 2.00000
62 -1.4644 2.00000
63 -1.3178 2.00000
64 -1.2532 2.00000
65 -1.0620 2.00000
66 -0.8282 2.00000
67 -0.7871 2.00000
68 -0.6662 2.00000
69 -0.4517 2.00000
70 0.0048 2.00000
71 0.3674 2.00159
72 1.7932 -0.00000
73 1.9135 -0.00000
74 1.9420 -0.00000
75 2.0410 -0.00000
76 2.2303 -0.00000
77 2.5196 -0.00000
78 2.8985 -0.00000
79 2.9938 -0.00000
80 3.0951 -0.00000
81 3.1799 -0.00000
82 3.2799 -0.00000
83 3.5213 -0.00000
84 3.5550 -0.00000
85 3.7110 -0.00000
86 3.7733 -0.00000
87 3.9022 -0.00000
88 4.0044 -0.00000
89 4.2338 -0.00000
90 4.3564 -0.00000
91 4.3723 -0.00000
92 4.3889 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.0310 2.00000
2 -20.2895 2.00000
3 -20.0530 2.00000
4 -19.7849 2.00000
5 -19.7844 2.00000
6 -19.3290 2.00000
7 -10.7202 2.00000
8 -10.3641 2.00000
9 -9.8668 2.00000
10 -9.3657 2.00000
11 -9.1460 2.00000
12 -8.9702 2.00000
13 -8.9342 2.00000
14 -8.8740 2.00000
15 -8.8297 2.00000
16 -8.7798 2.00000
17 -8.5865 2.00000
18 -8.3853 2.00000
19 -8.0444 2.00000
20 -7.9525 2.00000
21 -7.6901 2.00000
22 -7.2916 2.00000
23 -6.9483 2.00000
24 -6.8783 2.00000
25 -6.5357 2.00000
26 -6.3854 2.00000
27 -5.9815 2.00000
28 -5.9060 2.00000
29 -5.7576 2.00000
30 -5.5219 2.00000
31 -5.4383 2.00000
32 -5.4321 2.00000
33 -5.2021 2.00000
34 -4.9562 2.00000
35 -4.6424 2.00000
36 -4.3058 2.00000
37 -4.1898 2.00000
38 -4.1584 2.00000
39 -4.1364 2.00000
40 -3.9246 2.00000
41 -3.7398 2.00000
42 -3.5779 2.00000
43 -3.4191 2.00000
44 -3.2473 2.00000
45 -3.1316 2.00000
46 -3.1169 2.00000
47 -2.8767 2.00000
48 -2.6793 2.00000
49 -2.5837 2.00000
50 -2.4814 2.00000
51 -2.4201 2.00000
52 -2.0725 2.00000
53 -1.8973 2.00000
54 -1.8013 2.00000
55 -1.6352 2.00000
56 -1.4795 2.00000
57 -1.4304 2.00000
58 -1.4159 2.00000
59 -1.3509 2.00000
60 -1.1038 2.00000
61 -1.0686 2.00000
62 -0.8870 2.00000
63 -0.8272 2.00000
64 -0.7250 2.00000
65 -0.5086 2.00000
66 -0.3750 2.00000
67 -0.3173 2.00000
68 -0.2816 2.00000
69 -0.0245 2.00000
70 0.0925 2.00000
71 0.4684 2.01232
72 1.5548 -0.00002
73 1.9318 -0.00000
74 2.2957 -0.00000
75 2.5104 -0.00000
76 2.5842 -0.00000
77 2.6367 -0.00000
78 2.6888 -0.00000
79 2.7828 -0.00000
80 2.9243 -0.00000
81 2.9848 -0.00000
82 3.0407 -0.00000
83 3.1612 -0.00000
84 3.3664 -0.00000
85 3.5529 -0.00000
86 3.6140 -0.00000
87 3.7491 -0.00000
88 3.8444 -0.00000
89 3.9603 -0.00000
90 4.0156 -0.00000
91 4.0925 -0.00000
92 4.1551 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.0308 2.00000
2 -20.1428 2.00000
3 -20.1338 2.00000
4 -20.0528 2.00000
5 -19.4560 2.00000
6 -19.4534 2.00000
7 -10.5365 2.00000
8 -9.9985 2.00000
9 -9.9310 2.00000
10 -9.6089 2.00000
11 -9.4857 2.00000
12 -9.1719 2.00000
13 -9.0361 2.00000
14 -8.8491 2.00000
15 -8.7932 2.00000
16 -8.6166 2.00000
17 -8.5478 2.00000
18 -8.5030 2.00000
19 -8.4617 2.00000
20 -8.0378 2.00000
21 -8.0202 2.00000
22 -7.5883 2.00000
23 -6.8512 2.00000
24 -6.8445 2.00000
25 -6.1785 2.00000
26 -5.8621 2.00000
27 -5.7058 2.00000
28 -5.5330 2.00000
29 -5.4045 2.00000
30 -5.2028 2.00000
31 -5.0773 2.00000
32 -4.9878 2.00000
33 -4.8681 2.00000
34 -4.6965 2.00000
35 -4.4845 2.00000
36 -4.2668 2.00000
37 -4.1659 2.00000
38 -3.9862 2.00000
39 -3.8086 2.00000
40 -3.7877 2.00000
41 -3.7507 2.00000
42 -3.6811 2.00000
43 -3.6016 2.00000
44 -3.2509 2.00000
45 -3.2428 2.00000
46 -3.0600 2.00000
47 -3.0264 2.00000
48 -2.9529 2.00000
49 -2.8662 2.00000
50 -2.7095 2.00000
51 -2.6218 2.00000
52 -2.5236 2.00000
53 -2.4096 2.00000
54 -2.3003 2.00000
55 -2.2148 2.00000
56 -2.0797 2.00000
57 -1.8845 2.00000
58 -1.6347 2.00000
59 -1.5056 2.00000
60 -1.3582 2.00000
61 -1.2614 2.00000
62 -1.2077 2.00000
63 -1.0495 2.00000
64 -1.0098 2.00000
65 -0.8745 2.00000
66 -0.6891 2.00000
67 -0.5478 2.00000
68 -0.4011 2.00000
69 -0.2694 2.00000
70 0.0516 2.00000
71 0.5026 2.02134
72 2.2696 -0.00000
73 2.4989 -0.00000
74 2.6923 -0.00000
75 2.7680 -0.00000
76 2.8521 -0.00000
77 2.9118 -0.00000
78 3.0760 -0.00000
79 3.1827 -0.00000
80 3.2216 -0.00000
81 3.3966 -0.00000
82 3.6156 -0.00000
83 3.6707 -0.00000
84 3.8296 -0.00000
85 3.9334 -0.00000
86 4.0632 -0.00000
87 4.1425 -0.00000
88 4.2209 -0.00000
89 4.2991 -0.00000
90 4.3798 -0.00000
91 4.4647 -0.00000
92 4.6206 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.013 26.530 0.001 0.001 -0.000 0.001 0.001 -0.000
26.530 37.024 0.001 0.001 -0.000 0.002 0.001 -0.000
0.001 0.001 4.269 -0.000 0.000 7.959 -0.000 0.000
0.001 0.001 -0.000 4.269 0.000 -0.000 7.959 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.958
0.001 0.002 7.959 -0.000 0.000 14.849 -0.001 0.000
0.001 0.001 -0.000 7.959 0.000 -0.001 14.849 0.000
-0.000 -0.000 0.000 0.000 7.958 0.000 0.000 14.848
total augmentation occupancy for first ion, spin component: 1
5.572 -2.087 0.013 0.031 0.002 -0.004 -0.009 -0.001
-2.087 0.895 -0.017 -0.032 -0.000 0.004 0.007 0.000
0.013 -0.017 2.985 -0.004 -0.010 -0.670 0.003 0.003
0.031 -0.032 -0.004 2.903 -0.002 0.003 -0.651 0.001
0.002 -0.000 -0.010 -0.002 2.911 0.003 0.001 -0.646
-0.004 0.004 -0.670 0.003 0.003 0.159 -0.001 -0.001
-0.009 0.007 0.003 -0.651 0.001 -0.001 0.154 -0.000
-0.001 0.000 0.003 0.001 -0.646 -0.001 -0.000 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12416.67219-14985.86385 12408.08005 -57.78786 52.90227 40.92403
Hartree 13853.25131-12728.75827 13761.73951 -7.76186 4.50913 18.50445
E(xc) -516.34247 -516.90848 -516.18063 -0.12633 0.20776 0.26320
Local -28041.67634 25947.66364-27930.70568 57.94467 -42.46957 -50.24108
n-local 756.49214 759.74947 754.59157 -1.48228 -0.16487 -1.85625
augment -98.41240 -97.89555 -97.76834 0.69795 -0.79801 -0.13969
Kinetic 1581.13345 1572.84811 1564.27075 11.34890 -12.62351 -7.55986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5525389 2.2697418 -4.5380990 2.8331814 1.5632069 -0.1052069
in kB 3.8888297 3.4579843 -6.9138592 4.3163926 2.3815682 -0.1602843
external PRESSURE = 0.1443183 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.280E+00 0.814E+02 0.305E+01 -.227E+00 -.817E+02 -.328E+01 -.437E-01 0.239E+00 0.266E+00 0.306E-05 -.119E-03 -.515E-05
-.482E+00 -.302E+01 -.841E+00 0.319E+00 0.314E+01 0.574E+00 0.171E+00 -.124E+00 0.213E+00 0.135E-04 -.389E-04 0.179E-04
0.216E+00 0.817E+02 -.307E+01 -.189E+00 -.820E+02 0.338E+01 -.284E-01 0.244E+00 -.350E+00 0.537E-05 -.133E-03 -.237E-05
-.143E+00 -.288E+01 0.685E+00 0.130E+00 0.301E+01 -.669E+00 0.944E-02 -.187E+00 0.182E-01 -.751E-06 -.554E-04 0.668E-05
0.282E+02 -.259E+03 -.347E+01 -.290E+02 0.261E+03 0.105E+00 0.997E+00 -.660E+00 0.306E+01 0.827E-04 0.547E-03 -.314E-04
-.238E+01 -.273E+03 -.462E+02 0.339E+01 0.275E+03 0.465E+02 -.826E+00 -.211E+01 -.568E+00 0.703E-04 0.653E-03 -.360E-04
0.680E+01 -.183E+03 0.342E+01 -.634E+01 0.184E+03 -.316E+01 -.514E+00 -.105E+01 -.590E+00 -.412E-04 0.178E-03 0.225E-04
-.171E+01 -.174E+03 -.133E+01 0.160E+01 0.174E+03 0.131E+01 0.869E-01 0.971E-01 -.100E+00 -.102E-04 0.153E-03 0.566E-04
-.772E-01 -.920E+02 0.360E+00 -.372E+00 0.922E+02 -.213E+00 0.468E+00 -.336E+00 -.674E-01 0.686E-05 0.394E-05 -.291E-04
0.219E+01 0.180E+03 0.502E+02 -.216E+01 -.178E+03 -.519E+02 -.288E-01 -.138E+01 0.165E+01 -.338E-05 -.240E-03 -.167E-04
-.873E+00 -.930E+02 0.237E+01 0.809E+00 0.928E+02 -.193E+01 0.559E-01 0.127E+00 -.463E+00 -.210E-04 -.531E-04 -.289E-04
0.236E+01 0.181E+03 -.505E+02 -.235E+01 -.179E+03 0.521E+02 0.762E-03 -.158E+01 -.157E+01 0.125E-04 -.324E-03 -.597E-04
0.172E+00 0.817E+02 0.298E+01 -.183E+00 -.819E+02 -.324E+01 0.198E-02 0.201E+00 0.304E+00 -.411E-05 -.127E-03 -.871E-05
0.630E+00 -.317E+01 -.763E+00 -.464E+00 0.328E+01 0.554E+00 -.181E+00 -.132E+00 0.155E+00 -.149E-04 -.687E-04 0.737E-05
0.218E+00 0.801E+02 -.307E+01 -.199E+00 -.805E+02 0.324E+01 -.182E-01 0.389E+00 -.217E+00 -.625E-05 -.134E-03 -.257E-05
0.222E+00 -.348E+01 0.125E+01 -.229E+00 0.363E+01 -.809E+00 0.369E-02 -.134E+00 -.380E+00 0.624E-06 -.579E-04 0.199E-05
-.339E+02 -.285E+03 0.144E+02 0.320E+02 0.285E+03 -.158E+02 0.160E+01 -.959E-01 0.151E+01 -.330E-05 0.527E-03 0.476E-04
0.356E+01 -.246E+03 0.486E+02 -.459E+01 0.244E+03 -.493E+02 0.536E+00 0.110E+01 0.108E+01 -.146E-03 0.392E-03 0.335E-04
-.607E+01 -.187E+03 0.204E+01 0.603E+01 0.188E+03 -.152E+01 -.113E+00 -.792E+00 -.658E+00 0.521E-04 0.247E-03 0.719E-05
0.128E+01 -.190E+03 0.236E+01 -.148E+01 0.191E+03 -.198E+01 0.988E-01 -.328E+00 -.224E+00 -.153E-04 0.268E-03 -.104E-04
-.507E-01 -.934E+02 0.121E+00 0.476E+00 0.935E+02 -.213E+00 -.453E+00 -.117E+00 0.116E+00 -.540E-05 -.139E-04 -.105E-04
0.245E+01 0.180E+03 0.501E+02 -.248E+01 -.178E+03 -.518E+02 0.196E-01 -.145E+01 0.164E+01 -.505E-05 -.235E-03 -.171E-04
0.919E+00 -.942E+02 -.415E+01 -.767E+00 0.941E+02 0.320E+01 -.183E+00 0.175E+00 0.895E+00 0.183E-04 0.155E-04 0.674E-05
0.230E+01 0.179E+03 -.502E+02 -.230E+01 -.178E+03 0.520E+02 -.335E-02 -.135E+01 -.172E+01 -.362E-05 -.309E-03 -.440E-04
-.278E+02 -.569E+03 -.521E+02 0.593E+02 0.570E+03 0.725E+02 -.318E+02 -.769E+00 -.206E+02 -.552E-03 -.268E-03 -.457E-03
-.258E+02 0.605E+03 0.508E+02 0.492E+02 -.626E+03 -.574E+02 -.234E+02 0.210E+02 0.663E+01 0.155E-04 -.553E-03 0.639E-05
-.258E+02 0.605E+03 -.505E+02 0.493E+02 -.626E+03 0.570E+02 -.235E+02 0.208E+02 -.649E+01 0.528E-04 -.623E-03 0.245E-04
-.258E+02 0.605E+03 0.509E+02 0.492E+02 -.626E+03 -.575E+02 -.235E+02 0.209E+02 0.664E+01 0.261E-05 -.568E-03 0.109E-04
-.257E+02 0.603E+03 -.509E+02 0.491E+02 -.623E+03 0.573E+02 -.234E+02 0.207E+02 -.650E+01 0.290E-04 -.587E-03 0.349E-04
0.196E+02 -.631E+03 0.611E+02 -.426E+02 0.639E+03 -.944E+02 0.235E+02 -.535E+01 0.331E+02 0.153E-03 0.124E-02 -.778E-03
-.422E+02 -.170E+03 -.231E+01 0.460E+02 0.168E+03 0.236E+01 -.285E+01 0.817E+00 0.602E+00 -.309E-03 0.139E-02 -.247E-03
0.412E+02 0.105E+03 -.311E+02 -.465E+02 -.105E+03 0.358E+02 0.527E+01 0.692E+00 -.470E+01 -.285E-04 -.764E-04 0.301E-04
0.414E+02 0.105E+03 0.311E+02 -.467E+02 -.105E+03 -.358E+02 0.528E+01 0.709E+00 0.469E+01 0.596E-04 -.727E-04 0.545E-04
0.415E+02 0.105E+03 -.310E+02 -.468E+02 -.106E+03 0.357E+02 0.529E+01 0.716E+00 -.468E+01 -.331E-04 -.749E-04 0.349E-04
0.413E+02 0.105E+03 0.308E+02 -.465E+02 -.105E+03 -.355E+02 0.526E+01 0.733E+00 0.468E+01 0.435E-04 -.743E-04 0.439E-04
0.641E+02 -.143E+03 -.358E+01 -.699E+02 0.148E+03 0.366E+01 0.625E+01 -.481E+01 -.862E-01 -.708E-04 -.933E-04 -.305E-04
-.242E+02 -.154E+03 -.567E+02 0.268E+02 0.161E+03 0.628E+02 -.230E+01 -.602E+01 -.577E+01 -.203E-03 -.519E-03 -.479E-03
0.206E+02 -.893E+02 0.222E+02 -.213E+02 0.902E+02 -.237E+02 -.283E+00 -.228E+01 0.146E+01 0.216E-03 0.300E-03 0.467E-04
-----------------------------------------------------------------------------------------------
0.785E+02 -.586E+02 -.129E+02 -.213E-13 0.128E-12 0.391E-13 -.785E+02 0.586E+02 0.129E+02 -.638E-03 0.496E-03 -.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27841 6.22232 1.94876 0.008483 0.003604 0.039837
1.27376 8.17266 0.62346 0.007242 -0.008314 -0.054572
3.19116 6.21546 3.34815 -0.000988 -0.024197 -0.038148
3.18446 8.17118 4.66127 -0.003375 -0.060689 0.034384
1.29625 13.90319 1.96242 0.212242 0.491770 -0.306759
3.20549 13.81499 3.57663 0.187193 0.601060 -0.291035
1.19033 12.04876 0.63603 -0.056299 -0.654546 -0.331432
3.16825 11.87930 4.82846 -0.023244 0.028018 -0.123778
1.23724 10.11335 1.96409 0.018854 -0.109090 0.079716
1.30332 4.23791 0.62519 0.004236 0.005137 -0.025516
3.18328 10.10114 3.30241 -0.007754 -0.112895 -0.019796
3.21880 4.23169 4.65996 0.001212 -0.004411 0.015754
5.10312 6.21847 1.94780 -0.008678 -0.010802 0.049402
5.09403 8.16847 0.62577 -0.014738 -0.021607 -0.054376
7.02159 6.23519 3.34031 0.000425 0.005699 -0.041961
7.01415 8.17453 4.69137 -0.002787 0.014309 0.056923
4.97528 13.95377 1.93736 -0.280221 -0.148120 0.133653
6.98627 14.18588 3.24918 -0.496011 -0.209879 0.377124
5.17580 12.05063 0.62338 -0.145454 -0.121912 -0.136482
7.01805 12.15670 4.57121 -0.097814 -0.056849 0.153007
5.13258 10.10870 1.96385 -0.027668 0.032898 0.025289
5.13495 4.23630 0.62444 -0.004921 -0.003777 -0.021357
7.02049 10.11908 3.35660 -0.030841 0.029899 -0.056121
7.05070 4.24529 4.65951 -0.003703 0.004531 0.027719
7.00009 15.49674 4.30576 -0.298497 0.217680 -0.207033
1.37494 2.92784 1.69463 0.000558 -0.012591 -0.000786
3.29397 2.92571 3.58507 -0.000045 -0.028835 0.008777
5.21223 2.92521 1.69360 -0.000966 -0.008278 0.003755
7.12516 2.93960 3.58473 -0.002540 -0.007058 -0.001157
2.81002 16.23398 1.62259 0.396450 1.924065 -0.251936
3.23803 14.97457 1.89347 0.886283 -0.666585 0.653105
0.61653 2.86023 2.35075 0.000040 0.006932 0.007438
2.53436 2.85575 2.93084 -0.001239 0.007231 -0.003803
4.45175 2.85430 2.34699 0.004091 0.002812 0.005064
6.36535 2.86608 2.93021 0.000380 0.007084 -0.001825
6.20753 16.08012 4.29299 0.421578 -0.392436 -0.008924
3.08512 16.88701 2.26922 0.357073 0.698526 0.366145
1.53870 15.16734 1.06472 -0.998559 -1.418383 -0.060292
-----------------------------------------------------------------------------------
total drift: -0.005670 -0.032668 -0.000023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -203.9348409449 eV
energy without entropy= -203.9459086536 energy(sigma->0) = -203.93853018
d Force = 0.3283089E+00[-0.279E-03, 0.657E+00] d Energy = 0.3137934E+00 0.145E-01
d Force = 0.1146280E+02[ 0.992E+01, 0.130E+02] d Ewald = 0.1142975E+02 0.331E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2298609E+00 (-0.4038459E+01)
number of electron 142.0000047 magnetization
augmentation part -1.4371689 magnetization
free energy = -0.204164693970E+03 energy without entropy= -0.204173387736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1261981E+00 (-0.1468979E+00)
number of electron 142.0000047 magnetization
augmentation part -1.4415385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8959
0.8959
free energy = -0.204290892068E+03 energy without entropy= -0.204299673548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.7565573E-02 (-0.3429452E-02)
number of electron 142.0000047 magnetization
augmentation part -1.4420317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
1.0761 1.9198
free energy = -0.204283326495E+03 energy without entropy= -0.204292159189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2481247E-02 (-0.1969180E-02)
number of electron 142.0000047 magnetization
augmentation part -1.4458414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
2.1003 1.0060 1.0060
free energy = -0.204280845248E+03 energy without entropy= -0.204289910297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1059613E-02 (-0.9691612E-03)
number of electron 142.0000047 magnetization
augmentation part -1.4480307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.1596 0.9133 0.9133 0.8100
free energy = -0.204281904861E+03 energy without entropy= -0.204291000546E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.6846908E-04 (-0.6883669E-04)
number of electron 142.0000047 magnetization
augmentation part -1.4462859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.2045 1.0118 1.0118 1.0283 1.0283
free energy = -0.204281836392E+03 energy without entropy= -0.204290942789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2617824E-04 (-0.1775715E-04)
number of electron 142.0000047 magnetization
augmentation part -1.4462421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
2.6036 1.7190 1.2226 0.8245 0.9621 0.9621
free energy = -0.204281862570E+03 energy without entropy= -0.204290999459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.6525536E-04 (-0.1115743E-04)
number of electron 142.0000047 magnetization
augmentation part -1.4459798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
2.5294 1.7951 1.0462 1.0462 0.9250 1.1010 1.1010
free energy = -0.204281927825E+03 energy without entropy= -0.204291082894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3573760E-04 (-0.5661082E-05)
number of electron 142.0000047 magnetization
augmentation part -1.4455974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
2.5374 1.8678 1.1415 1.1415 0.9620 0.8797 0.9078 0.9078
free energy = -0.204281963563E+03 energy without entropy= -0.204291118186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1828276E-04 (-0.1946019E-05)
number of electron 142.0000047 magnetization
augmentation part -1.4457686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
2.5594 1.7723 1.1746 1.1746 1.1449 1.1449 0.9029 0.9505 0.9505
free energy = -0.204281981846E+03 energy without entropy= -0.204291138920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1574265E-04 (-0.1078515E-05)
number of electron 142.0000047 magnetization
augmentation part -1.4459002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3841
2.5872 2.5872 1.3605 1.3605 0.9241 0.9241 1.0767 1.0767 0.9722 0.9722
free energy = -0.204281997588E+03 energy without entropy= -0.204291154257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4490044E-04 (-0.1146754E-05)
number of electron 142.0000047 magnetization
augmentation part -1.4458899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
3.2081 2.5567 1.4020 1.4020 0.9906 0.9906 0.9433 0.9433 0.9896 0.9896
0.8662
free energy = -0.204282042489E+03 energy without entropy= -0.204291204191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1158188E-04 (-0.1979541E-06)
number of electron 142.0000047 magnetization
augmentation part -1.4458712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4448
3.6592 2.5731 1.0689 1.0689 1.3376 1.3376 1.3616 1.1973 0.9477 0.9477
0.9192 0.9192
free energy = -0.204282054071E+03 energy without entropy= -0.204291216406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1703257E-04 (-0.9101854E-06)
number of electron 142.0000047 magnetization
augmentation part -1.4458671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
3.8694 2.5609 1.0531 1.0531 1.4059 1.4059 0.9438 0.9438 1.3933 0.9998
0.9998 1.0160 0.7513
free energy = -0.204282071103E+03 energy without entropy= -0.204291233651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3795600E-05 (-0.2080872E-06)
number of electron 142.0000047 magnetization
augmentation part -1.4458671 magnetization
free energy = -0.204282074899E+03 energy without entropy= -0.204291238495E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3540 2 -88.3712 3 -88.3385 4 -88.3724 5 -88.5098
6 -88.2425 7 -88.2942 8 -88.4901 9 -88.3413 10 -88.7611
11 -88.4059 12 -88.7524 13 -88.3520 14 -88.3663 15 -88.3747
16 -88.3856 17 -88.1289 18 -89.1520 19 -88.3221 20 -88.3458
21 -88.3540 22 -88.7611 23 -88.3724 24 -88.7697 25 -75.8877
26 -75.6077 27 -75.6104 28 -75.6151 29 -75.6195 30 -76.0070
31 -32.9994 32 -38.9356 33 -38.9410 34 -38.9468 35 -38.9400
36 -40.0650 37 -40.1895 38 -36.2083
E-fermi : 0.8637 XC(G=0): -5.6649 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6448 2.00000
2 -20.3430 2.00000
3 -20.1473 2.00000
4 -19.8091 2.00000
5 -19.8083 2.00000
6 -19.3082 2.00000
7 -11.1014 2.00000
8 -10.6780 2.00000
9 -10.0835 2.00000
10 -9.4287 2.00000
11 -9.1307 2.00000
12 -9.0461 2.00000
13 -8.8995 2.00000
14 -8.7887 2.00000
15 -8.6124 2.00000
16 -8.4549 2.00000
17 -8.2777 2.00000
18 -8.0740 2.00000
19 -7.8256 2.00000
20 -7.7668 2.00000
21 -7.4634 2.00000
22 -7.3439 2.00000
23 -7.0151 2.00000
24 -6.7881 2.00000
25 -6.5344 2.00000
26 -6.2792 2.00000
27 -6.2291 2.00000
28 -6.0821 2.00000
29 -5.7083 2.00000
30 -5.6031 2.00000
31 -5.3237 2.00000
32 -5.0466 2.00000
33 -4.9862 2.00000
34 -4.7764 2.00000
35 -4.5079 2.00000
36 -4.2657 2.00000
37 -4.1677 2.00000
38 -3.7391 2.00000
39 -3.6445 2.00000
40 -3.6414 2.00000
41 -3.6305 2.00000
42 -3.5425 2.00000
43 -3.3635 2.00000
44 -3.2222 2.00000
45 -3.2154 2.00000
46 -3.1686 2.00000
47 -3.0968 2.00000
48 -2.8607 2.00000
49 -2.7924 2.00000
50 -2.7281 2.00000
51 -2.5127 2.00000
52 -2.3638 2.00000
53 -2.3074 2.00000
54 -2.1960 2.00000
55 -2.0668 2.00000
56 -1.9171 2.00000
57 -1.9018 2.00000
58 -1.6985 2.00000
59 -1.6573 2.00000
60 -1.4955 2.00000
61 -1.3680 2.00000
62 -1.0977 2.00000
63 -1.0022 2.00000
64 -0.9041 2.00000
65 -0.7100 2.00000
66 -0.5133 2.00000
67 -0.1828 2.00000
68 0.0513 2.00000
69 0.3155 2.00074
70 0.4056 2.00561
71 0.6767 2.03393
72 1.0776 -0.06185
73 1.6245 -0.00000
74 1.6927 -0.00000
75 1.8465 -0.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength 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 51.43467 51.43467 51.43467
Ewald 12376.44839-14957.82419 12381.11915 -64.27958 50.40928 40.00727
Hartree 13814.09066-12694.77898 13725.41186 -9.76745 3.52041 19.46357
E(xc) -516.25054 -516.81536 -516.05731 -0.14460 0.21485 0.25738
Local -27962.62167 25883.96807-27866.56670 65.89391 -38.90170 -50.79237
n-local 756.51028 760.30615 755.15297 -1.66170 -0.51766 -1.91108
augment -98.39221 -97.85674 -97.82582 0.72702 -0.77868 -0.10987
Kinetic 1581.15774 1571.54477 1562.94611 11.49097 -12.54992 -7.77200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.3773169 -0.0216186 -4.3850705 2.2585571 1.3965782 -0.8570925
in kB 3.6218764 -0.0329362 -6.6807181 3.4409443 2.1277070 -1.3057927
external PRESSURE = -1.0305926 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27885 6.22250 1.94960 0.003343 -0.004004 0.018484
1.27444 8.17255 0.62207 -0.003589 -0.043066 -0.030680
3.19119 6.21402 3.34778 -0.005582 -0.019984 -0.051057
3.18445 8.16824 4.66098 -0.007978 -0.071765 0.067578
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3.22415 13.84952 3.57147 -0.127082 0.254812 -0.129759
1.18701 12.01499 0.62202 0.007199 -0.357552 -0.164274
3.16284 11.87631 4.81896 0.063087 0.274190 -0.211865
1.23878 10.10833 1.96671 0.006502 -0.206403 0.099876
1.30351 4.23829 0.62454 0.003414 -0.017321 0.006649
3.18267 10.09393 3.30439 0.025603 -0.063248 -0.093506
3.21881 4.23186 4.65975 0.001812 -0.042622 0.010680
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7.01363 8.17522 4.69337 0.001624 0.016133 0.019748
4.96688 13.93657 1.94104 -0.025407 -0.173163 0.099458
6.95762 14.16925 3.27080 -0.202423 -0.215889 0.064226
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7.01347 12.15659 4.58064 -0.151783 -0.204009 0.087385
5.12989 10.10969 1.96256 -0.023366 -0.003768 0.029631
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1.37493 2.92709 1.69450 -0.001336 0.012360 -0.014372
3.29395 2.92376 3.58564 -0.007129 0.007041 0.018607
5.21235 2.92443 1.69379 -0.003762 0.019518 -0.015681
7.12507 2.93924 3.58476 -0.001937 0.018780 0.019261
2.85177 16.29622 1.61496 0.665909 0.519038 0.143983
3.28952 15.01164 1.91453 0.132432 0.624395 0.371025
0.61660 2.86061 2.35116 0.004067 0.004076 0.002449
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4.45193 2.85447 2.34734 0.003171 -0.003716 0.005188
6.36533 2.86645 2.93006 -0.000059 0.003295 -0.001594
6.21254 16.07210 4.29219 0.186379 -0.179821 0.014420
3.11096 16.93398 2.29643 0.112707 0.315667 0.090686
1.47893 15.10469 1.04163 -0.689161 -0.907434 -0.073491
-----------------------------------------------------------------------------------
total drift: -0.013242 -0.005153 -0.005370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.2820748987 eV
energy without entropy= -204.2912384950 energy(sigma->0) = -204.28512943
d Force = 0.3504954E+00[ 0.241E+00, 0.460E+00] d Energy = 0.3472340E+00 0.326E-02
d Force = 0.3916403E+02[ 0.383E+02, 0.400E+02] d Ewald = 0.3914504E+02 0.190E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.347234 1 .order -0.350495 -0.460490 -0.240501
(g-gl).g = 0.587E+00 g.g = 0.578E+00 gl.gl = 0.143E+01
g(Force) = 0.578E+00 g(Stress)= 0.000E+00 ortho = 0.653E-03
gamma = 0.41076
trial = 0.79639
opt step = 1.90189 (harmonic = 1.66704) maximal distance =0.14863283
next E = -204.440274 (d E = -0.50543)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.6293301E-01 (-0.7747110E+01)
number of electron 142.0000053 magnetization
augmentation part -1.4467724 magnetization
free energy = -0.204219138097E+03 energy without entropy= -0.204227704599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2345342E+00 (-0.2744299E+00)
number of electron 142.0000053 magnetization
augmentation part -1.4503281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
0.8792
free energy = -0.204453672317E+03 energy without entropy= -0.204462382341E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1285618E-01 (-0.6405913E-02)
number of electron 142.0000053 magnetization
augmentation part -1.4498284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
1.0882 1.8258
free energy = -0.204440816137E+03 energy without entropy= -0.204449588819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3878710E-02 (-0.4676434E-02)
number of electron 142.0000053 magnetization
augmentation part -1.4594282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
2.0856 0.9224 0.8683
free energy = -0.204436937427E+03 energy without entropy= -0.204445765647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1407250E-02 (-0.1705598E-02)
number of electron 142.0000053 magnetization
augmentation part -1.4623050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
2.1730 0.9256 0.9207 0.9207
free energy = -0.204438344677E+03 energy without entropy= -0.204447184784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.3390613E-03 (-0.3670413E-03)
number of electron 142.0000053 magnetization
augmentation part -1.4581833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.1909 1.0665 1.0665 0.9916 0.9916
free energy = -0.204438005616E+03 energy without entropy= -0.204446850101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.8085343E-04 (-0.4095591E-04)
number of electron 142.0000053 magnetization
augmentation part -1.4578622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
2.6212 1.7188 1.1347 0.9072 0.9928 0.9928
free energy = -0.204438086469E+03 energy without entropy= -0.204446941097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.1151535E-03 (-0.1857723E-04)
number of electron 142.0000053 magnetization
augmentation part -1.4575209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
2.5235 0.9708 0.9708 1.4429 1.4429 1.0804 0.9228
free energy = -0.204438201623E+03 energy without entropy= -0.204447062582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4077677E-04 (-0.4162390E-05)
number of electron 142.0000053 magnetization
augmentation part -1.4575289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
2.5162 2.0590 1.3367 1.3367 1.0055 1.0055 1.0394 0.9284
free energy = -0.204438242400E+03 energy without entropy= -0.204447102928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5280814E-04 (-0.4265605E-05)
number of electron 142.0000053 magnetization
augmentation part -1.4574986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.5708 2.1516 1.3478 1.3478 0.9778 0.9778 0.9014 0.9014 0.8986
free energy = -0.204438295208E+03 energy without entropy= -0.204447155949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2524009E-04 (-0.4626935E-06)
number of electron 142.0000053 magnetization
augmentation part -1.4574576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
2.6747 2.6747 1.0088 1.0088 1.1677 1.1677 1.3424 1.3424 0.9322 0.9322
free energy = -0.204438320448E+03 energy without entropy= -0.204447181687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4663432E-04 (-0.1537206E-05)
number of electron 142.0000053 magnetization
augmentation part -1.4573813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
3.1074 2.5793 1.0149 1.0149 1.3675 1.3675 0.9894 0.9894 0.8540 0.9874
0.9874
free energy = -0.204438367082E+03 energy without entropy= -0.204447229253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1505097E-04 (-0.8072562E-06)
number of electron 142.0000053 magnetization
augmentation part -1.4574476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
3.4519 2.5796 1.0675 1.0675 0.9952 0.9952 1.5125 1.2797 1.2797 1.0169
0.9241 0.9241
free energy = -0.204438382133E+03 energy without entropy= -0.204447244712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1456683E-04 (-0.3227493E-06)
number of electron 142.0000053 magnetization
augmentation part -1.4575351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
3.8298 2.5318 1.7744 1.4864 1.4864 1.0689 1.0689 0.9950 0.9950 0.9923
0.9923 0.8922 0.8922
free energy = -0.204438396700E+03 energy without entropy= -0.204447259355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1303845E-04 (-0.1718591E-06)
number of electron 142.0000053 magnetization
augmentation part -1.4575594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
5.3850 2.6860 2.3811 1.6930 1.0636 1.0636 0.9970 0.9970 1.2472 1.2472
1.0132 1.0132 0.8850 0.8850
free energy = -0.204438409738E+03 energy without entropy= -0.204447272531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8251371E-05 (-0.1114375E-06)
number of electron 142.0000053 magnetization
augmentation part -1.4575594 magnetization
free energy = -0.204438417990E+03 energy without entropy= -0.204447280736E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.4034 2 -88.4210 3 -88.3992 4 -88.4408 5 -88.5039
6 -88.2745 7 -88.3419 8 -88.5803 9 -88.3949 10 -88.8086
11 -88.4655 12 -88.8066 13 -88.4089 14 -88.4241 15 -88.4286
16 -88.4447 17 -88.1342 18 -89.1539 19 -88.3692 20 -88.3970
21 -88.4047 22 -88.8131 23 -88.4379 24 -88.8197 25 -75.9282
26 -75.6401 27 -75.6503 28 -75.6530 29 -75.6545 30 -75.8187
31 -32.9968 32 -38.9646 33 -38.9732 34 -38.9838 35 -38.9738
36 -40.1945 37 -39.8372 38 -36.0639
E-fermi : 0.8249 XC(G=0): -5.6681 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.3751 2.00000
2 -20.2535 2.00000
3 -20.1974 2.00000
4 -19.8419 2.00000
5 -19.8391 2.00000
6 -19.3395 2.00000
7 -11.1498 2.00000
8 -10.6907 2.00000
9 -10.0800 2.00000
10 -9.4075 2.00000
11 -9.1769 2.00000
12 -9.0915 2.00000
13 -8.9304 2.00000
14 -8.7470 2.00000
15 -8.5616 2.00000
16 -8.4459 2.00000
17 -8.2988 2.00000
18 -7.9982 2.00000
19 -7.8391 2.00000
20 -7.7976 2.00000
21 -7.5305 2.00000
22 -7.3356 2.00000
23 -7.0467 2.00000
24 -6.8596 2.00000
25 -6.5585 2.00000
26 -6.3023 2.00000
27 -6.2761 2.00000
28 -6.1368 2.00000
29 -5.7357 2.00000
30 -5.6252 2.00000
31 -5.3621 2.00000
32 -5.0809 2.00000
33 -5.0304 2.00000
34 -4.6722 2.00000
35 -4.5218 2.00000
36 -4.2638 2.00000
37 -4.1295 2.00000
38 -3.7051 2.00000
39 -3.6936 2.00000
40 -3.6803 2.00000
41 -3.6730 2.00000
42 -3.4731 2.00000
43 -3.3994 2.00000
44 -3.2653 2.00000
45 -3.2569 2.00000
46 -3.2145 2.00000
47 -3.1446 2.00000
48 -2.9321 2.00000
49 -2.8614 2.00000
50 -2.7847 2.00000
51 -2.5892 2.00000
52 -2.4401 2.00000
53 -2.3714 2.00000
54 -2.2617 2.00000
55 -2.1076 2.00000
56 -1.9742 2.00000
57 -1.9606 2.00000
58 -1.7627 2.00000
59 -1.7087 2.00000
60 -1.5248 2.00000
61 -1.4304 2.00000
62 -1.1694 2.00000
63 -1.0507 2.00000
64 -0.9250 2.00000
65 -0.7508 2.00000
66 -0.5944 2.00000
67 -0.2043 2.00000
68 -0.0171 2.00000
69 0.2615 2.00050
70 0.3358 2.00294
71 0.6097 2.06262
72 1.0695 -0.07092
73 1.5572 -0.00000
74 1.6240 -0.00000
75 1.7917 -0.00000
76 1.8278 -0.00000
77 2.0484 -0.00000
78 2.1250 -0.00000
79 2.3074 -0.00000
80 2.3340 -0.00000
81 2.7236 -0.00000
82 2.8101 -0.00000
83 2.8604 -0.00000
84 2.9349 -0.00000
85 3.1732 -0.00000
86 3.3933 -0.00000
87 3.4699 -0.00000
88 3.5046 -0.00000
89 3.6095 -0.00000
90 3.6960 -0.00000
91 3.8010 -0.00000
92 3.9031 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.2529 2.00000
2 -20.2214 2.00000
3 -20.2116 2.00000
4 -20.1976 2.00000
5 -19.4846 2.00000
6 -19.4767 2.00000
7 -10.6837 2.00000
8 -10.5621 2.00000
9 -10.2725 2.00000
10 -10.0792 2.00000
11 -9.6862 2.00000
12 -9.4545 2.00000
13 -8.9582 2.00000
14 -8.7962 2.00000
15 -8.2730 2.00000
16 -8.1171 2.00000
17 -8.0318 2.00000
18 -8.0246 2.00000
19 -7.8404 2.00000
20 -7.4326 2.00000
21 -7.3284 2.00000
22 -7.1783 2.00000
23 -6.9624 2.00000
24 -6.8427 2.00000
25 -6.6430 2.00000
26 -6.4627 2.00000
27 -6.1759 2.00000
28 -6.1726 2.00000
29 -5.8990 2.00000
30 -5.6720 2.00000
31 -5.2642 2.00000
32 -4.8680 2.00000
33 -4.6572 2.00000
34 -4.3410 2.00000
35 -4.1613 2.00000
36 -4.0598 2.00000
37 -4.0431 2.00000
38 -3.8612 2.00000
39 -3.7797 2.00000
40 -3.6103 2.00000
41 -3.5703 2.00000
42 -3.5284 2.00000
43 -3.4452 2.00000
44 -3.3996 2.00000
45 -3.3410 2.00000
46 -3.1436 2.00000
47 -2.9377 2.00000
48 -2.8813 2.00000
49 -2.8340 2.00000
50 -2.7533 2.00000
51 -2.7350 2.00000
52 -2.5504 2.00000
53 -2.5063 2.00000
54 -2.4511 2.00000
55 -2.2265 2.00000
56 -2.1121 2.00000
57 -1.9877 2.00000
58 -1.8265 2.00000
59 -1.8134 2.00000
60 -1.7762 2.00000
61 -1.6236 2.00000
62 -1.5805 2.00000
63 -1.3634 2.00000
64 -1.3576 2.00000
65 -1.1621 2.00000
66 -0.9361 2.00000
67 -0.8860 2.00000
68 -0.7986 2.00000
69 -0.5393 2.00000
70 -0.1439 2.00000
71 0.1399 2.00001
72 1.7065 -0.00000
73 1.8153 -0.00000
74 1.8268 -0.00000
75 1.9755 -0.00000
76 2.2038 -0.00000
77 2.4664 -0.00000
78 2.8312 -0.00000
79 2.9054 -0.00000
80 2.9504 -0.00000
81 3.1360 -0.00000
82 3.2251 -0.00000
83 3.4477 -0.00000
84 3.4738 -0.00000
85 3.6191 -0.00000
86 3.6643 -0.00000
87 3.8772 -0.00000
88 3.9328 -0.00000
89 4.1412 -0.00000
90 4.2224 -0.00000
91 4.2751 -0.00000
92 4.3421 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -20.3441 2.00000
2 -20.2526 2.00000
3 -20.1971 2.00000
4 -19.8400 2.00000
5 -19.8372 2.00000
6 -19.3824 2.00000
7 -10.6992 2.00000
8 -10.3170 2.00000
9 -9.8337 2.00000
10 -9.3919 2.00000
11 -9.1698 2.00000
12 -9.0723 2.00000
13 -8.9994 2.00000
14 -8.9327 2.00000
15 -8.8672 2.00000
16 -8.7241 2.00000
17 -8.5281 2.00000
18 -8.2928 2.00000
19 -8.0065 2.00000
20 -7.9929 2.00000
21 -7.7841 2.00000
22 -7.3249 2.00000
23 -7.0182 2.00000
24 -6.9589 2.00000
25 -6.6221 2.00000
26 -6.3688 2.00000
27 -6.0843 2.00000
28 -6.0247 2.00000
29 -5.8418 2.00000
30 -5.5867 2.00000
31 -5.5209 2.00000
32 -5.5194 2.00000
33 -5.0537 2.00000
34 -4.7874 2.00000
35 -4.6035 2.00000
36 -4.3644 2.00000
37 -4.2346 2.00000
38 -4.2285 2.00000
39 -4.0851 2.00000
40 -3.8249 2.00000
41 -3.7533 2.00000
42 -3.6487 2.00000
43 -3.4803 2.00000
44 -3.3415 2.00000
45 -3.2037 2.00000
46 -3.1834 2.00000
47 -3.0167 2.00000
48 -2.8058 2.00000
49 -2.6776 2.00000
50 -2.5543 2.00000
51 -2.5121 2.00000
52 -2.2091 2.00000
53 -2.0258 2.00000
54 -1.9227 2.00000
55 -1.7398 2.00000
56 -1.5895 2.00000
57 -1.5493 2.00000
58 -1.4935 2.00000
59 -1.4195 2.00000
60 -1.1896 2.00000
61 -1.1352 2.00000
62 -0.9928 2.00000
63 -0.9117 2.00000
64 -0.7517 2.00000
65 -0.5942 2.00000
66 -0.4973 2.00000
67 -0.4208 2.00000
68 -0.3713 2.00000
69 -0.1618 2.00000
70 -0.0040 2.00000
71 0.2984 2.00125
72 1.4888 -0.00003
73 1.8457 -0.00000
74 2.2381 -0.00000
75 2.4023 -0.00000
76 2.5068 -0.00000
77 2.5255 -0.00000
78 2.6016 -0.00000
79 2.7002 -0.00000
80 2.8286 -0.00000
81 2.8640 -0.00000
82 2.9506 -0.00000
83 3.0465 -0.00000
84 3.2903 -0.00000
85 3.4691 -0.00000
86 3.5145 -0.00000
87 3.6712 -0.00000
88 3.8246 -0.00000
89 3.8641 -0.00000
90 3.9485 -0.00000
91 4.0156 -0.00000
92 4.1321 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -20.2522 2.00000
2 -20.1975 2.00000
3 -20.1971 2.00000
4 -20.1877 2.00000
5 -19.5121 2.00000
6 -19.5043 2.00000
7 -10.3063 2.00000
8 -10.1248 2.00000
9 -9.9476 2.00000
10 -9.7119 2.00000
11 -9.4697 2.00000
12 -9.2531 2.00000
13 -9.0208 2.00000
14 -8.9454 2.00000
15 -8.7354 2.00000
16 -8.7038 2.00000
17 -8.6279 2.00000
18 -8.5765 2.00000
19 -8.1620 2.00000
20 -8.0862 2.00000
21 -8.0680 2.00000
22 -7.5931 2.00000
23 -6.9297 2.00000
24 -6.9103 2.00000
25 -6.1853 2.00000
26 -5.8624 2.00000
27 -5.7827 2.00000
28 -5.5852 2.00000
29 -5.4319 2.00000
30 -5.2624 2.00000
31 -5.1246 2.00000
32 -5.0465 2.00000
33 -4.8073 2.00000
34 -4.6451 2.00000
35 -4.4606 2.00000
36 -4.2686 2.00000
37 -4.1697 2.00000
38 -4.0323 2.00000
39 -3.8923 2.00000
40 -3.8473 2.00000
41 -3.8130 2.00000
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43 -3.6626 2.00000
44 -3.3960 2.00000
45 -3.2485 2.00000
46 -3.1348 2.00000
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48 -3.0373 2.00000
49 -2.9459 2.00000
50 -2.7694 2.00000
51 -2.6951 2.00000
52 -2.5888 2.00000
53 -2.5051 2.00000
54 -2.4038 2.00000
55 -2.3139 2.00000
56 -2.1368 2.00000
57 -2.0048 2.00000
58 -1.7502 2.00000
59 -1.6220 2.00000
60 -1.4734 2.00000
61 -1.3496 2.00000
62 -1.3048 2.00000
63 -1.1705 2.00000
64 -1.0631 2.00000
65 -0.9506 2.00000
66 -0.7887 2.00000
67 -0.6206 2.00000
68 -0.5321 2.00000
69 -0.3684 2.00000
70 -0.1344 2.00000
71 0.2962 2.00119
72 2.2437 -0.00000
73 2.4209 -0.00000
74 2.6005 -0.00000
75 2.6526 -0.00000
76 2.7526 -0.00000
77 2.7993 -0.00000
78 3.0177 -0.00000
79 3.1025 -0.00000
80 3.1358 -0.00000
81 3.3253 -0.00000
82 3.5292 -0.00000
83 3.6397 -0.00000
84 3.7640 -0.00000
85 3.8431 -0.00000
86 3.9386 -0.00000
87 4.0694 -0.00000
88 4.1739 -0.00000
89 4.1957 -0.00000
90 4.2945 -0.00000
91 4.4023 -0.00000
92 4.5783 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.023 26.544 0.001 0.001 -0.000 0.001 0.002 -0.000
26.544 37.044 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.962 -0.000 0.000
0.001 0.001 -0.000 4.270 0.000 -0.000 7.962 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.001 0.002 7.962 -0.000 0.000 14.854 -0.001 0.000
0.002 0.002 -0.000 7.962 0.000 -0.001 14.855 0.000
-0.000 -0.000 0.000 0.000 7.961 0.000 0.000 14.854
total augmentation occupancy for first ion, spin component: 1
5.576 -2.089 0.011 0.039 0.003 -0.003 -0.011 -0.001
-2.089 0.896 -0.015 -0.037 -0.001 0.004 0.008 0.001
0.011 -0.015 2.980 -0.005 -0.011 -0.668 0.003 0.004
0.039 -0.037 -0.005 2.904 -0.002 0.003 -0.652 0.001
0.003 -0.001 -0.011 -0.002 2.921 0.004 0.001 -0.649
-0.003 0.004 -0.668 0.003 0.004 0.158 -0.001 -0.001
-0.011 0.008 0.003 -0.652 0.001 -0.001 0.154 -0.000
-0.001 0.001 0.004 0.001 -0.649 -0.001 -0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12321.23581-14917.62409 12344.34416 -72.94663 46.30926 38.46985
Hartree 13760.09177-12647.48770 13676.68924 -13.10648 2.05197 20.52969
E(xc) -516.14989 -516.71596 -515.92094 -0.16455 0.23386 0.25212
Local -27853.56531 25794.34717-27780.29346 77.22256 -33.44223 -50.98818
n-local 756.69522 761.27247 756.26727 -1.95336 -1.13109 -1.97747
augment -98.41879 -97.85818 -97.95349 0.75961 -0.73573 -0.06978
Kinetic 1581.22846 1570.39121 1561.35510 11.67324 -12.40958 -8.08239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.5519358 -2.2404148 -4.0774496 1.4843956 0.8764601 -1.8661502
in kB 3.8879109 -3.4133042 -6.2120531 2.2614981 1.3352996 -2.8431067
external PRESSURE = -1.9124821 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.421E+00 0.811E+02 0.307E+01 -.382E+00 -.813E+02 -.334E+01 -.437E-01 0.223E+00 0.241E+00 -.987E-05 -.134E-03 0.670E-05
-.370E+00 -.318E+01 -.663E+00 0.188E+00 0.334E+01 0.521E+00 0.161E+00 -.255E+00 0.157E+00 -.164E-04 -.371E-04 -.624E-05
0.206E+00 0.816E+02 -.303E+01 -.187E+00 -.819E+02 0.330E+01 -.318E-01 0.292E+00 -.335E+00 -.576E-05 -.132E-03 -.198E-04
-.322E+00 -.304E+01 0.574E+00 0.324E+00 0.311E+01 -.461E+00 -.162E-01 -.158E+00 -.353E-02 -.253E-05 -.349E-05 -.745E-05
0.163E+02 -.263E+03 -.596E+01 -.179E+02 0.265E+03 0.223E+01 0.222E+01 -.117E+01 0.411E+01 0.165E-03 0.418E-03 0.724E-04
0.643E+01 -.275E+03 -.499E+02 -.519E+01 0.278E+03 0.488E+02 -.183E+01 -.315E+01 0.122E+01 -.174E-03 0.275E-03 0.252E-04
0.359E+01 -.184E+03 0.249E+01 -.316E+01 0.184E+03 -.207E+01 -.334E+00 -.344E+00 -.354E+00 0.591E-04 0.210E-03 -.148E-05
-.791E+00 -.181E+03 0.591E+00 0.549E+00 0.180E+03 -.222E+00 0.426E+00 0.133E+01 -.669E+00 0.344E-04 0.246E-03 -.240E-04
-.572E+00 -.928E+02 -.143E+01 0.138E+00 0.931E+02 0.130E+01 0.426E+00 -.600E+00 0.254E+00 -.553E-05 0.287E-04 0.525E-04
0.218E+01 0.179E+03 0.498E+02 -.216E+01 -.178E+03 -.515E+02 -.177E-01 -.145E+01 0.171E+01 0.897E-05 -.361E-03 0.549E-04
-.109E+01 -.942E+02 0.279E+01 0.108E+01 0.941E+02 -.233E+01 0.998E-01 0.784E-01 -.659E+00 0.202E-04 0.711E-04 -.570E-05
0.233E+01 0.181E+03 -.501E+02 -.233E+01 -.179E+03 0.517E+02 0.846E-02 -.164E+01 -.163E+01 -.510E-05 -.377E-03 -.442E-04
0.291E-01 0.812E+02 0.303E+01 -.254E-01 -.815E+02 -.327E+01 -.639E-03 0.250E+00 0.248E+00 0.121E-04 -.125E-03 0.115E-04
0.518E+00 -.374E+01 -.997E+00 -.329E+00 0.387E+01 0.793E+00 -.190E+00 -.111E+00 0.204E+00 0.160E-04 0.554E-05 0.126E-04
0.210E+00 0.795E+02 -.317E+01 -.186E+00 -.799E+02 0.334E+01 -.141E-01 0.420E+00 -.156E+00 0.614E-05 -.114E-03 -.190E-04
0.379E+00 -.426E+01 0.159E+01 -.396E+00 0.435E+01 -.111E+01 0.239E-01 -.634E-01 -.516E+00 0.482E-05 -.359E-05 -.109E-04
-.323E+02 -.278E+03 0.183E+02 0.300E+02 0.278E+03 -.186E+02 0.261E+01 -.453E+00 0.385E+00 -.126E-03 0.220E-03 -.124E-03
0.170E+01 -.240E+03 0.473E+02 -.276E+01 0.239E+03 -.480E+02 0.124E+01 0.973E+00 0.355E+00 0.181E-03 0.497E-03 0.207E-03
-.357E+01 -.188E+03 0.223E+01 0.363E+01 0.188E+03 -.166E+01 -.335E+00 -.958E+00 -.693E+00 -.613E-04 0.185E-03 0.470E-05
-.247E+00 -.191E+03 0.227E+01 -.561E-01 0.191E+03 -.194E+01 0.845E-01 -.844E+00 -.305E+00 -.754E-05 0.159E-03 0.615E-05
0.265E+00 -.946E+02 -.234E-01 0.143E+00 0.947E+02 -.810E-01 -.433E+00 -.192E+00 0.134E+00 -.491E-07 0.471E-04 0.376E-05
0.248E+01 0.180E+03 0.498E+02 -.248E+01 -.178E+03 -.515E+02 0.123E-02 -.151E+01 0.170E+01 0.110E-05 -.356E-03 0.477E-04
0.102E+01 -.956E+02 -.389E+01 -.944E+00 0.954E+02 0.296E+01 -.188E+00 0.214E+00 0.933E+00 -.112E-04 0.101E-04 -.642E-05
0.229E+01 0.179E+03 -.499E+02 -.228E+01 -.177E+03 0.516E+02 -.397E-02 -.138E+01 -.181E+01 0.127E-04 -.327E-03 -.187E-04
-.377E+02 -.569E+03 -.493E+02 0.720E+02 0.571E+03 0.677E+02 -.342E+02 -.243E+01 -.185E+02 0.642E-03 -.398E-05 0.332E-03
-.257E+02 0.604E+03 0.510E+02 0.490E+02 -.626E+03 -.577E+02 -.233E+02 0.211E+02 0.669E+01 0.607E-04 -.501E-03 -.478E-04
-.257E+02 0.605E+03 -.507E+02 0.491E+02 -.626E+03 0.574E+02 -.234E+02 0.211E+02 -.662E+01 0.244E-04 -.509E-03 0.200E-04
-.257E+02 0.605E+03 0.511E+02 0.492E+02 -.626E+03 -.578E+02 -.235E+02 0.210E+02 0.669E+01 0.408E-04 -.526E-03 -.536E-04
-.257E+02 0.602E+03 -.510E+02 0.491E+02 -.623E+03 0.576E+02 -.234E+02 0.208E+02 -.653E+01 0.615E-04 -.506E-03 0.381E-04
0.262E+02 -.606E+03 0.646E+02 -.453E+02 0.612E+03 -.100E+03 0.201E+02 -.679E+01 0.363E+02 -.196E-02 -.177E-02 -.957E-03
-.281E+02 -.186E+03 -.171E+01 0.309E+02 0.187E+03 0.155E+01 -.340E+01 0.154E+01 0.142E+00 -.364E-03 0.631E-03 -.285E-03
0.411E+02 0.104E+03 -.311E+02 -.463E+02 -.105E+03 0.358E+02 0.525E+01 0.674E+00 -.470E+01 0.400E-04 -.781E-04 -.313E-04
0.413E+02 0.104E+03 0.311E+02 -.466E+02 -.105E+03 -.358E+02 0.526E+01 0.669E+00 0.469E+01 0.324E-04 -.790E-04 0.230E-04
0.415E+02 0.104E+03 -.310E+02 -.468E+02 -.105E+03 0.357E+02 0.529E+01 0.702E+00 -.469E+01 0.188E-04 -.804E-04 -.165E-04
0.412E+02 0.104E+03 0.308E+02 -.465E+02 -.105E+03 -.355E+02 0.526E+01 0.722E+00 0.468E+01 0.377E-05 -.809E-04 -.246E-05
0.652E+02 -.143E+03 -.537E+01 -.720E+02 0.148E+03 0.567E+01 0.667E+01 -.502E+01 -.245E+00 0.270E-03 -.233E-03 0.291E-04
-.188E+02 -.145E+03 -.597E+02 0.204E+02 0.150E+03 0.651E+02 -.179E+01 -.509E+01 -.576E+01 -.168E-03 -.335E-03 -.210E-03
0.114E+02 -.919E+02 0.181E+02 -.115E+02 0.942E+02 -.202E+02 -.286E+00 -.241E+01 0.183E+01 0.117E-03 0.165E-03 0.945E-05
-----------------------------------------------------------------------------------------------
0.815E+02 -.562E+02 -.185E+02 -.142E-13 0.824E-12 0.711E-13 -.816E+02 0.562E+02 0.185E+02 -.109E-02 -.350E-02 -.935E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27945 6.22276 1.95076 -0.004142 -0.014394 -0.021853
1.27539 8.17239 0.62014 -0.021315 -0.093751 0.015036
3.19124 6.21201 3.34727 -0.012515 -0.017000 -0.065033
3.18444 8.16417 4.66058 -0.012961 -0.087261 0.109120
1.23493 13.85505 1.93877 0.582735 0.385070 0.385860
3.25004 13.89746 3.56430 -0.589130 -0.195660 0.099253
1.18239 11.96811 0.60256 0.090091 0.028478 0.067087
3.15533 11.87217 4.80577 0.184610 0.578400 -0.299773
1.24091 10.10136 1.97035 -0.007697 -0.351426 0.121225
1.30377 4.23881 0.62364 0.001028 -0.045457 0.052666
3.18181 10.08391 3.30714 0.080680 0.009941 -0.200673
3.21882 4.23210 4.65946 0.002317 -0.093847 0.001172
5.10205 6.21683 1.95067 0.003574 0.002454 0.008950
5.09160 8.16507 0.62328 -0.000533 0.023992 0.000597
7.02144 6.23588 3.33732 0.010256 0.019952 0.018369
7.01292 8.17617 4.69614 0.007412 0.019363 -0.037655
4.95523 13.91270 1.94615 0.335587 -0.189974 0.042708
6.91785 14.14616 3.30081 0.180325 -0.198816 -0.346169
5.16188 12.04428 0.61267 -0.272428 -0.313937 -0.123886
7.00712 12.15644 4.59373 -0.218627 -0.403172 0.021715
5.12617 10.11107 1.96077 -0.024040 -0.052573 0.030137
5.13423 4.23695 0.62360 -0.001056 -0.065261 0.035695
7.01830 10.12315 3.35053 -0.115601 0.040365 0.000105
7.05005 4.24602 4.66193 0.007733 -0.036818 -0.054403
7.00640 15.49600 4.28240 0.121220 -0.123009 -0.079162
1.37493 2.92604 1.69433 -0.003338 0.045368 -0.033447
3.29391 2.92106 3.58643 -0.016901 0.057501 0.032076
5.21253 2.92334 1.69405 -0.007644 0.057995 -0.042926
7.12496 2.93873 3.58479 -0.001100 0.054540 0.047865
2.90971 16.38261 1.60437 1.035736 -0.785961 0.808253
3.36101 15.06309 1.94376 -0.630067 2.001582 -0.022800
0.61668 2.86113 2.35172 0.009440 0.001555 -0.004441
2.53430 2.85690 2.93048 0.010039 -0.011169 0.002896
4.45218 2.85470 2.34782 0.001592 -0.011505 0.005583
6.36529 2.86697 2.92985 -0.000911 -0.000592 -0.001396
6.21950 16.06096 4.29107 -0.159036 0.126398 0.053359
3.14683 16.99919 2.33421 -0.186654 -0.178190 -0.382339
1.39596 15.01773 1.00958 -0.378679 -0.183179 -0.243771
-----------------------------------------------------------------------------------
total drift: -0.018915 -0.008915 -0.014353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.4384179897 eV
energy without entropy= -204.4472807357 energy(sigma->0) = -204.44137224
d Force = 0.1633767E+00[-0.709E-02, 0.334E+00] d Energy = 0.1563431E+00 0.703E-02
d Force = 0.5182750E+02[ 0.504E+02, 0.532E+02] d Ewald = 0.5178753E+02 0.400E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6858128E-01 (-0.4224572E+01)
number of electron 142.0000046 magnetization
augmentation part -1.4599780 magnetization
free energy = -0.204506991015E+03 energy without entropy= -0.204514302439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1243048E+00 (-0.1529626E+00)
number of electron 142.0000046 magnetization
augmentation part -1.4432598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
0.7577
free energy = -0.204631295853E+03 energy without entropy= -0.204639217840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.9943292E-02 (-0.3188806E-02)
number of electron 142.0000046 magnetization
augmentation part -1.4378885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
1.0213 1.9867
free energy = -0.204621352561E+03 energy without entropy= -0.204629362706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9589602E-03 (-0.9327034E-02)
number of electron 142.0000046 magnetization
augmentation part -1.4510357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.9798 0.9383 0.5324
free energy = -0.204620393601E+03 energy without entropy= -0.204628500554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2260428E-02 (-0.1057448E-02)
number of electron 142.0000046 magnetization
augmentation part -1.4510764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
2.3346 0.8921 0.9271 0.9271
free energy = -0.204618133173E+03 energy without entropy= -0.204626287140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.1075287E-02 (-0.1288071E-02)
number of electron 142.0000046 magnetization
augmentation part -1.4450463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
2.3357 0.9586 0.9586 0.8515 0.8515
free energy = -0.204617057886E+03 energy without entropy= -0.204625251760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1605417E-03 (-0.1839453E-03)
number of electron 142.0000046 magnetization
augmentation part -1.4443722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.4411 0.9105 0.9105 0.8257 1.0614 1.0614
free energy = -0.204617218427E+03 energy without entropy= -0.204625424391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3427462E-05 (-0.1173307E-04)
number of electron 142.0000046 magnetization
augmentation part -1.4438982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.5067 1.5782 0.9643 0.9643 1.1015 0.8240 0.8240
free energy = -0.204617221855E+03 energy without entropy= -0.204625420473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2694457E-04 (-0.8422569E-05)
number of electron 142.0000046 magnetization
augmentation part -1.4437478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
2.5517 1.9019 0.9560 0.9560 1.0306 1.0306 1.0637 0.7953
free energy = -0.204617248799E+03 energy without entropy= -0.204625440775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4057359E-04 (-0.4979210E-05)
number of electron 142.0000046 magnetization
augmentation part -1.4441977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
2.7580 1.9927 0.9691 0.9691 1.0640 1.0640 0.9643 0.9643 0.7672
free energy = -0.204617289373E+03 energy without entropy= -0.204625488620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3222925E-04 (-0.8151305E-06)
number of electron 142.0000046 magnetization
augmentation part -1.4442502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
2.8966 2.3406 0.9552 0.9552 1.1108 1.1108 1.1580 1.1580 1.1383 0.8080
free energy = -0.204617321602E+03 energy without entropy= -0.204625523720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.6387010E-04 (-0.8403081E-06)
number of electron 142.0000046 magnetization
augmentation part -1.4441992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
3.8804 2.4903 1.6894 0.9565 0.9565 1.1219 1.1219 1.0973 0.9651 0.9651
0.7810
free energy = -0.204617385472E+03 energy without entropy= -0.204625592032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5269675E-04 (-0.9165368E-06)
number of electron 142.0000046 magnetization
augmentation part -1.4441310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
4.5365 2.4898 1.9416 0.9551 0.9551 1.1872 1.1872 1.2181 1.2181 1.0964
0.7982 0.9723
free energy = -0.204617438169E+03 energy without entropy= -0.204625647455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3637216E-04 (-0.2339373E-06)
number of electron 142.0000046 magnetization
augmentation part -1.4441195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
5.2684 2.4718 2.4718 0.9561 0.9561 1.1457 1.1457 1.4129 1.4129 0.9609
0.9609 0.8015 0.9395
free energy = -0.204617474541E+03 energy without entropy= -0.204625684852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1710932E-04 (-0.1845968E-06)
number of electron 142.0000046 magnetization
augmentation part -1.4441506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
5.8700 2.4979 2.4672 1.5373 1.1393 1.1393 0.9530 0.9530 1.3436 1.0071
1.0071 0.7940 0.9511 0.9511
free energy = -0.204617491651E+03 energy without entropy= -0.204625701639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8384292E-05 (-0.5544942E-07)
number of electron 142.0000046 magnetization
augmentation part -1.4441506 magnetization
free energy = -0.204617500035E+03 energy without entropy= -0.204625709257E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3428 2 -88.3571 3 -88.3447 4 -88.3855 5 -88.3792
6 -88.1799 7 -88.2582 8 -88.5034 9 -88.3230 10 -88.7502
11 -88.3966 12 -88.7525 13 -88.3514 14 -88.3607 15 -88.3706
16 -88.3861 17 -88.0789 18 -89.0595 19 -88.3052 20 -88.3208
21 -88.3390 22 -88.7588 23 -88.3754 24 -88.7633 25 -75.8678
26 -75.6046 27 -75.6202 28 -75.6238 29 -75.6211 30 -76.2772
31 -33.0795 32 -38.9280 33 -38.9418 34 -38.9494 35 -38.9341
36 -40.0767 37 -40.4100 38 -36.0341
E-fermi : 0.8468 XC(G=0): -5.6939 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9183 2.00000
2 -20.3454 2.00000
3 -20.1555 2.00000
4 -19.8146 2.00000
5 -19.8110 2.00000
6 -19.3143 2.00000
7 -11.0789 2.00000
8 -10.6054 2.00000
9 -10.0069 2.00000
10 -9.3833 2.00000
11 -9.0990 2.00000
12 -9.0423 2.00000
13 -8.8978 2.00000
14 -8.7537 2.00000
15 -8.6216 2.00000
16 -8.4497 2.00000
17 -8.2792 2.00000
18 -8.0938 2.00000
19 -7.8243 2.00000
20 -7.7654 2.00000
21 -7.4713 2.00000
22 -7.3367 2.00000
23 -6.9876 2.00000
24 -6.8009 2.00000
25 -6.5130 2.00000
26 -6.2493 2.00000
27 -6.2323 2.00000
28 -6.0687 2.00000
29 -5.6958 2.00000
30 -5.5841 2.00000
31 -5.3070 2.00000
32 -5.0781 2.00000
33 -4.9873 2.00000
34 -4.8779 2.00000
35 -4.5463 2.00000
36 -4.2412 2.00000
37 -4.1346 2.00000
38 -3.7738 2.00000
39 -3.6532 2.00000
40 -3.6500 2.00000
41 -3.6400 2.00000
42 -3.6218 2.00000
43 -3.3632 2.00000
44 -3.2252 2.00000
45 -3.2188 2.00000
46 -3.1619 2.00000
47 -3.0935 2.00000
48 -2.8685 2.00000
49 -2.8097 2.00000
50 -2.7551 2.00000
51 -2.5579 2.00000
52 -2.3929 2.00000
53 -2.3167 2.00000
54 -2.2242 2.00000
55 -2.0651 2.00000
56 -1.9216 2.00000
57 -1.8928 2.00000
58 -1.7095 2.00000
59 -1.6316 2.00000
60 -1.4613 2.00000
61 -1.3751 2.00000
62 -1.1150 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 51.43467 51.43467 51.43467
Ewald 12289.33170-14881.17216 12325.92350 -78.17632 41.01693 37.80533
Hartree 13744.64651-12631.14545 13665.50471 -14.85581 0.59943 20.09966
E(xc) -516.37057 -516.85578 -516.10237 -0.20504 0.24253 0.21724
Local -27807.70360 25744.57509-27751.06345 83.45575 -26.94250 -50.62442
n-local 756.43944 760.44497 756.13464 -1.54643 -1.35922 -1.69777
augment -98.31666 -97.73414 -97.87584 0.69881 -0.77164 -0.01053
Kinetic 1582.82137 1570.21991 1562.53585 12.06164 -12.56085 -7.50238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2828639 -0.2328933 -3.5082856 1.4326009 0.2246747 -1.7128650
in kB 3.4779761 -0.3548163 -5.3449236 2.1825881 0.3422952 -2.6095745
external PRESSURE = -0.7405879 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27969 6.22249 1.95080 -0.017981 -0.038879 -0.043592
1.27533 8.16952 0.61942 -0.039407 -0.127663 0.021357
3.19090 6.21031 3.34505 -0.013801 -0.026799 -0.027215
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3.24815 13.92037 3.56294 -0.588913 -0.093166 -0.149528
1.18229 11.94090 0.59290 0.136841 0.268159 0.237961
3.15628 11.88675 4.78903 0.047457 0.486169 -0.302014
1.24196 10.08682 1.97610 -0.023802 -0.293992 0.080517
1.30395 4.23778 0.62466 -0.006041 0.013560 0.005148
3.18367 10.07821 3.30286 0.076855 0.064044 -0.099311
3.21890 4.22947 4.65932 -0.005901 -0.015861 0.044894
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7.02169 6.23670 3.33682 0.009752 0.013970 0.039389
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4.95815 13.89282 1.95046 -0.149081 0.163659 0.070318
6.89937 14.12648 3.30855 0.418359 -0.141484 -0.432539
5.14900 12.03281 0.60529 -0.238685 -0.268384 -0.076959
6.99688 12.14446 4.60221 -0.156162 -0.378272 -0.005815
5.12323 10.11034 1.96059 -0.026350 -0.113901 -0.003530
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7.01413 10.12576 3.34843 -0.110040 -0.018052 0.011806
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7.01217 15.49211 4.27194 -0.144112 0.026554 -0.086657
1.37483 2.92676 1.69324 -0.019810 -0.019681 0.034185
3.29339 2.92114 3.58785 -0.023595 -0.010489 -0.034766
5.21241 2.92440 1.69294 -0.031532 -0.016522 0.039608
7.12486 2.94004 3.58622 -0.031665 -0.014521 -0.036132
2.97493 16.41112 1.62187 0.389538 0.298644 0.054414
3.38519 15.15291 1.96057 0.309785 -0.098249 0.427815
0.61701 2.86148 2.35193 0.027485 0.005330 -0.020282
2.53457 2.85697 2.93044 0.019547 -0.009143 0.012146
4.45238 2.85450 2.34828 0.026143 -0.006477 -0.017124
6.36524 2.86727 2.92969 0.030896 0.005928 0.024876
6.21897 16.05803 4.29198 0.061403 -0.061046 0.055917
3.16279 17.03294 2.34553 -0.185136 0.217436 -0.011562
1.33515 14.96029 0.98321 -0.225191 0.279937 -0.430934
-----------------------------------------------------------------------------------
total drift: -0.002857 -0.006538 -0.006431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6175000350 eV
energy without entropy= -204.6257092566 energy(sigma->0) = -204.62023644
d Force = 0.1743994E+00[ 0.638E-01, 0.285E+00] d Energy = 0.1790820E+00-0.468E-02
d Force = 0.1386852E+02[ 0.133E+02, 0.145E+02] d Ewald = 0.1387288E+02-0.436E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.179082 1 .order -0.174399 -0.285004 -0.063795
(g-gl).g = 0.625E+00 g.g = 0.473E+00 gl.gl = 0.578E+00
g(Force) = 0.473E+00 g(Stress)= 0.000E+00 ortho =-0.642E-02
gamma = 1.08185
trial = 0.61137
opt step = 0.76355 (harmonic = 0.78769) maximal distance =0.11217669
next E = -204.625512 (d E = -0.18709)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1844385E-02 (-0.2649359E+00)
number of electron 142.0000042 magnetization
augmentation part -1.4454722 magnetization
free energy = -0.204619336035E+03 energy without entropy= -0.204627039277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.6981368E-02 (-0.8753080E-02)
number of electron 142.0000042 magnetization
augmentation part -1.4415914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
0.8285
free energy = -0.204626317404E+03 energy without entropy= -0.204634137322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.5715959E-03 (-0.1769349E-03)
number of electron 142.0000042 magnetization
augmentation part -1.4401185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
1.0326 2.0099
free energy = -0.204625745808E+03 energy without entropy= -0.204633596943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9363960E-04 (-0.3316543E-03)
number of electron 142.0000042 magnetization
augmentation part -1.4417454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.0029 0.9613 0.6384
free energy = -0.204625652168E+03 energy without entropy= -0.204633526569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5832517E-04 (-0.4587269E-04)
number of electron 142.0000042 magnetization
augmentation part -1.4418084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
2.3558 1.0776 1.0776 0.8534
free energy = -0.204625593843E+03 energy without entropy= -0.204633477182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1206818E-04 (-0.5467919E-04)
number of electron 142.0000042 magnetization
augmentation part -1.4407630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
2.3474 0.9951 0.9951 0.8608 0.8608
free energy = -0.204625581775E+03 energy without entropy= -0.204633470967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3143292E-05 (-0.7235305E-05)
number of electron 142.0000042 magnetization
augmentation part -1.4407630 magnetization
free energy = -0.204625584918E+03 energy without entropy= -0.204633472407E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3299 2 -88.3430 3 -88.3335 4 -88.3738 5 -88.3468
6 -88.1581 7 -88.2378 8 -88.4849 9 -88.3064 10 -88.7380
11 -88.3812 12 -88.7416 13 -88.3395 14 -88.3470 15 -88.3585
16 -88.3735 17 -88.0665 18 -89.0362 19 -88.2900 20 -88.3026
21 -88.3241 22 -88.7477 23 -88.3613 24 -88.7517 25 -75.8513
26 -75.5984 27 -75.6161 28 -75.6194 29 -75.6157 30 -76.4057
31 -33.1034 32 -38.9219 33 -38.9371 34 -38.9438 35 -38.9273
36 -40.0486 37 -40.5543 38 -36.0301
E-fermi : 0.8492 XC(G=0): -5.6885 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1106 2.00000
2 -20.3410 2.00000
3 -20.1306 2.00000
4 -19.8108 2.00000
5 -19.8069 2.00000
6 -19.3109 2.00000
7 -11.0634 2.00000
8 -10.5869 2.00000
9 -9.9946 2.00000
10 -9.4044 2.00000
11 -9.0809 2.00000
12 -9.0376 2.00000
13 -8.9175 2.00000
14 -8.7739 2.00000
15 -8.6283 2.00000
16 -8.4419 2.00000
17 -8.2711 2.00000
18 -8.0956 2.00000
19 -7.8133 2.00000
20 -7.7603 2.00000
21 -7.4579 2.00000
22 -7.3301 2.00000
23 -6.9739 2.00000
24 -6.7880 2.00000
25 -6.5021 2.00000
26 -6.2383 2.00000
27 -6.2240 2.00000
28 -6.0534 2.00000
29 -5.6924 2.00000
30 -5.5761 2.00000
31 -5.2963 2.00000
32 -5.1141 2.00000
33 -4.9798 2.00000
34 -4.9185 2.00000
35 -4.5466 2.00000
36 -4.2428 2.00000
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41 -3.6296 2.00000
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46 -3.1494 2.00000
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50 -2.7467 2.00000
51 -2.5510 2.00000
52 -2.3823 2.00000
53 -2.3040 2.00000
54 -2.2137 2.00000
55 -2.0524 2.00000
56 -1.9099 2.00000
57 -1.8775 2.00000
58 -1.6980 2.00000
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60 -1.4456 2.00000
61 -1.3627 2.00000
62 -1.1020 2.00000
63 -0.9721 2.00000
64 -0.8431 2.00000
65 -0.6784 2.00000
66 -0.5471 2.00000
67 -0.1045 2.00000
68 0.0966 2.00000
69 0.3475 2.00223
70 0.4329 2.01218
71 0.6722 2.01737
72 1.1682 -0.04657
73 1.6448 -0.00000
74 1.6966 -0.00000
75 1.8685 -0.00000
76 1.9178 -0.00000
77 2.1255 -0.00000
78 2.2042 -0.00000
79 2.3731 -0.00000
80 2.4143 -0.00000
81 2.7705 -0.00000
82 2.8961 -0.00000
83 2.9430 -0.00000
84 3.0315 -0.00000
85 3.2466 -0.00000
86 3.4894 -0.00000
87 3.5499 -0.00000
88 3.5679 -0.00000
89 3.6767 -0.00000
90 3.7338 -0.00000
91 3.8250 -0.00000
92 3.9519 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1105 2.00000
2 -20.1885 2.00000
3 -20.1776 2.00000
4 -20.1304 2.00000
5 -19.4578 2.00000
6 -19.4445 2.00000
7 -10.5709 2.00000
8 -10.4933 2.00000
9 -10.1694 2.00000
10 -9.9966 2.00000
11 -9.6373 2.00000
12 -9.3758 2.00000
13 -9.0592 2.00000
14 -8.7166 2.00000
15 -8.6136 2.00000
16 -8.0549 2.00000
17 -7.9951 2.00000
18 -7.9866 2.00000
19 -7.8259 2.00000
20 -7.4308 2.00000
21 -7.2435 2.00000
22 -7.1109 2.00000
23 -6.9075 2.00000
24 -6.7914 2.00000
25 -6.5618 2.00000
26 -6.3885 2.00000
27 -6.1234 2.00000
28 -6.1147 2.00000
29 -5.8593 2.00000
30 -5.5993 2.00000
31 -5.3091 2.00000
32 -4.9617 2.00000
33 -4.8019 2.00000
34 -4.3560 2.00000
35 -4.2654 2.00000
36 -4.0268 2.00000
37 -4.0103 2.00000
38 -3.8179 2.00000
39 -3.7534 2.00000
40 -3.5725 2.00000
41 -3.5296 2.00000
42 -3.4847 2.00000
43 -3.4259 2.00000
44 -3.3560 2.00000
45 -3.3334 2.00000
46 -3.1027 2.00000
47 -2.9658 2.00000
48 -2.8194 2.00000
49 -2.7540 2.00000
50 -2.6839 2.00000
51 -2.6715 2.00000
52 -2.4810 2.00000
53 -2.4568 2.00000
54 -2.3851 2.00000
55 -2.1925 2.00000
56 -2.0503 2.00000
57 -1.9348 2.00000
58 -1.7606 2.00000
59 -1.7489 2.00000
60 -1.7091 2.00000
61 -1.5453 2.00000
62 -1.4953 2.00000
63 -1.3044 2.00000
64 -1.2784 2.00000
65 -1.0816 2.00000
66 -0.8648 2.00000
67 -0.8117 2.00000
68 -0.7203 2.00000
69 -0.4529 2.00000
70 -0.0653 2.00000
71 0.2336 2.00012
72 1.8302 -0.00000
73 1.8768 -0.00000
74 1.9004 -0.00000
75 2.0642 -0.00000
76 2.3047 -0.00000
77 2.5637 -0.00000
78 2.8526 -0.00000
79 2.9709 -0.00000
80 3.0348 -0.00000
81 3.2111 -0.00000
82 3.3363 -0.00000
83 3.5235 -0.00000
84 3.5678 -0.00000
85 3.6920 -0.00000
86 3.7304 -0.00000
87 3.9130 -0.00000
88 3.9950 -0.00000
89 4.2178 -0.00000
90 4.2579 -0.00000
91 4.3449 -0.00000
92 4.3763 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.1102 2.00000
2 -20.3097 2.00000
3 -20.1299 2.00000
4 -19.8089 2.00000
5 -19.8050 2.00000
6 -19.3539 2.00000
7 -10.6033 2.00000
8 -10.2080 2.00000
9 -9.7625 2.00000
10 -9.3389 2.00000
11 -9.1351 2.00000
12 -8.9958 2.00000
13 -8.9177 2.00000
14 -8.8839 2.00000
15 -8.8415 2.00000
16 -8.7610 2.00000
17 -8.6135 2.00000
18 -8.4077 2.00000
19 -8.0322 2.00000
20 -7.9743 2.00000
21 -7.7266 2.00000
22 -7.2701 2.00000
23 -6.9626 2.00000
24 -6.8892 2.00000
25 -6.5436 2.00000
26 -6.3284 2.00000
27 -6.0222 2.00000
28 -5.9742 2.00000
29 -5.7660 2.00000
30 -5.5107 2.00000
31 -5.4619 2.00000
32 -5.4571 2.00000
33 -5.1546 2.00000
34 -4.9587 2.00000
35 -4.6337 2.00000
36 -4.3371 2.00000
37 -4.2002 2.00000
38 -4.1867 2.00000
39 -4.1229 2.00000
40 -3.9690 2.00000
41 -3.7717 2.00000
42 -3.5877 2.00000
43 -3.4455 2.00000
44 -3.3269 2.00000
45 -3.1708 2.00000
46 -3.1488 2.00000
47 -3.0397 2.00000
48 -2.7849 2.00000
49 -2.6321 2.00000
50 -2.5203 2.00000
51 -2.4390 2.00000
52 -2.1619 2.00000
53 -1.9688 2.00000
54 -1.8516 2.00000
55 -1.6490 2.00000
56 -1.5279 2.00000
57 -1.4831 2.00000
58 -1.4262 2.00000
59 -1.3233 2.00000
60 -1.1331 2.00000
61 -1.0504 2.00000
62 -0.9180 2.00000
63 -0.8280 2.00000
64 -0.6620 2.00000
65 -0.5139 2.00000
66 -0.4177 2.00000
67 -0.3588 2.00000
68 -0.2814 2.00000
69 -0.0663 2.00000
70 0.0665 2.00000
71 0.3765 2.00417
72 1.5788 -0.00000
73 1.9315 -0.00000
74 2.3584 -0.00000
75 2.4610 -0.00000
76 2.5853 -0.00000
77 2.6253 -0.00000
78 2.6766 -0.00000
79 2.7903 -0.00000
80 2.8883 -0.00000
81 2.9388 -0.00000
82 3.0237 -0.00000
83 3.1123 -0.00000
84 3.3654 -0.00000
85 3.5466 -0.00000
86 3.5889 -0.00000
87 3.7325 -0.00000
88 3.8861 -0.00000
89 3.9323 -0.00000
90 4.0238 -0.00000
91 4.0837 -0.00000
92 4.2484 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.1100 2.00000
2 -20.1645 2.00000
3 -20.1536 2.00000
4 -20.1297 2.00000
5 -19.4854 2.00000
6 -19.4722 2.00000
7 -10.1753 2.00000
8 -10.0526 2.00000
9 -9.8660 2.00000
10 -9.6295 2.00000
11 -9.4312 2.00000
12 -9.1735 2.00000
13 -8.9855 2.00000
14 -8.8792 2.00000
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17 -8.5810 2.00000
18 -8.5285 2.00000
19 -8.4926 2.00000
20 -8.0585 2.00000
21 -8.0476 2.00000
22 -7.5625 2.00000
23 -6.8754 2.00000
24 -6.8557 2.00000
25 -6.1479 2.00000
26 -5.8128 2.00000
27 -5.7092 2.00000
28 -5.5191 2.00000
29 -5.3879 2.00000
30 -5.2012 2.00000
31 -5.1020 2.00000
32 -5.0135 2.00000
33 -4.9483 2.00000
34 -4.7003 2.00000
35 -4.5120 2.00000
36 -4.2619 2.00000
37 -4.1817 2.00000
38 -4.0235 2.00000
39 -3.8454 2.00000
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43 -3.6383 2.00000
44 -3.3590 2.00000
45 -3.2707 2.00000
46 -3.1125 2.00000
47 -3.0520 2.00000
48 -3.0071 2.00000
49 -2.8982 2.00000
50 -2.7464 2.00000
51 -2.6566 2.00000
52 -2.5157 2.00000
53 -2.4581 2.00000
54 -2.3332 2.00000
55 -2.2506 2.00000
56 -2.0662 2.00000
57 -1.9444 2.00000
58 -1.6984 2.00000
59 -1.5524 2.00000
60 -1.4104 2.00000
61 -1.2746 2.00000
62 -1.2271 2.00000
63 -1.0891 2.00000
64 -0.9668 2.00000
65 -0.8713 2.00000
66 -0.7161 2.00000
67 -0.5398 2.00000
68 -0.4630 2.00000
69 -0.2963 2.00000
70 -0.0566 2.00000
71 0.3634 2.00316
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73 2.4648 -0.00000
74 2.6716 -0.00000
75 2.7352 -0.00000
76 2.8311 -0.00000
77 2.8746 -0.00000
78 3.0849 -0.00000
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80 3.2212 -0.00000
81 3.4014 -0.00000
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88 4.2575 -0.00000
89 4.2738 -0.00000
90 4.3693 -0.00000
91 4.4511 -0.00000
92 4.5896 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.015 26.533 0.001 0.001 -0.000 0.001 0.002 -0.000
26.533 37.027 0.001 0.001 -0.000 0.002 0.003 -0.000
0.001 0.001 4.269 -0.000 0.000 7.959 -0.000 0.000
0.001 0.001 -0.000 4.269 0.000 -0.000 7.959 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.959
0.001 0.002 7.959 -0.000 0.000 14.850 -0.001 0.000
0.002 0.003 -0.000 7.959 0.000 -0.001 14.850 0.000
-0.000 -0.000 0.000 0.000 7.959 0.000 0.000 14.850
total augmentation occupancy for first ion, spin component: 1
5.589 -2.096 0.013 0.040 0.007 -0.004 -0.011 -0.003
-2.096 0.899 -0.015 -0.038 -0.004 0.004 0.009 0.001
0.013 -0.015 2.987 -0.009 -0.011 -0.670 0.004 0.004
0.040 -0.038 -0.009 2.910 -0.001 0.004 -0.654 0.000
0.007 -0.004 -0.011 -0.001 2.926 0.004 0.000 -0.651
-0.004 0.004 -0.670 0.004 0.004 0.158 -0.001 -0.001
-0.011 0.009 0.004 -0.654 0.000 -0.001 0.155 -0.000
-0.003 0.001 0.004 0.000 -0.651 -0.001 -0.000 0.154
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12281.43889-14871.99620 12321.37335 -79.43603 39.59921 37.63729
Hartree 13740.98136-12627.17315 13662.97234 -15.29516 0.23488 19.96835
E(xc) -516.42632 -516.89032 -516.14869 -0.21417 0.24438 0.20808
Local -27796.47790 25732.27563-27744.08881 84.92370 -25.28190 -50.50089
n-local 756.38392 760.20592 756.11583 -1.45130 -1.39367 -1.61026
augment -98.29777 -97.70362 -97.85852 0.68552 -0.78017 0.00334
Kinetic 1583.22218 1570.28951 1562.87187 12.16249 -12.60153 -7.36341
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.2590369 0.4424332 -3.3279593 1.3750449 0.0211966 -1.6574943
in kB 3.4416753 0.6740533 -5.0701939 2.0949007 0.0322933 -2.5252165
external PRESSURE = -0.3181551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.543E+00 0.810E+02 0.300E+01 -.503E+00 -.812E+02 -.331E+01 -.614E-01 0.165E+00 0.260E+00 0.134E-03 0.153E-02 -.162E-03
-.282E+00 -.331E+01 -.194E+00 0.115E+00 0.353E+01 0.177E+00 0.124E+00 -.350E+00 0.412E-01 0.144E-03 0.451E-03 0.395E-03
0.174E+00 0.815E+02 -.314E+01 -.148E+00 -.818E+02 0.340E+01 -.398E-01 0.277E+00 -.281E+00 -.660E-04 0.147E-02 0.767E-05
-.289E+00 -.341E+01 0.680E+00 0.321E+00 0.347E+01 -.536E+00 -.327E-01 -.956E-01 -.863E-01 -.140E-04 0.114E-03 0.915E-04
0.124E+02 -.264E+03 -.625E+01 -.142E+02 0.265E+03 0.269E+01 0.223E+01 -.181E+01 0.426E+01 -.165E-02 0.191E-02 0.178E-03
0.873E+01 -.276E+03 -.481E+02 -.723E+01 0.279E+03 0.471E+02 -.209E+01 -.280E+01 0.769E+00 0.419E-03 0.272E-02 0.112E-02
0.247E+01 -.184E+03 0.181E+01 -.203E+01 0.185E+03 -.135E+01 -.291E+00 -.499E-01 -.185E+00 -.249E-03 -.148E-02 0.791E-04
0.323E+00 -.183E+03 0.100E+01 -.618E+00 0.182E+03 -.530E+00 0.307E+00 0.122E+01 -.767E+00 0.322E-03 -.987E-03 -.290E-03
-.609E+00 -.933E+02 -.196E+01 0.241E+00 0.936E+02 0.167E+01 0.342E+00 -.559E+00 0.351E+00 0.202E-03 -.126E-02 -.494E-03
0.225E+01 0.179E+03 0.502E+02 -.224E+01 -.178E+03 -.518E+02 -.269E-01 -.137E+01 0.161E+01 0.852E-04 0.130E-02 0.415E-04
-.818E+00 -.948E+02 0.209E+01 0.818E+00 0.949E+02 -.170E+01 0.742E-01 0.477E-01 -.471E+00 0.136E-03 -.106E-02 -.491E-03
0.230E+01 0.180E+03 -.505E+02 -.231E+01 -.179E+03 0.521E+02 0.336E-02 -.151E+01 -.156E+01 -.930E-04 0.167E-02 0.393E-03
-.102E+00 0.810E+02 0.310E+01 0.104E+00 -.813E+02 -.335E+01 0.128E-01 0.236E+00 0.215E+00 -.136E-03 0.143E-02 -.455E-04
0.401E+00 -.398E+01 -.981E+00 -.225E+00 0.415E+01 0.791E+00 -.155E+00 -.160E+00 0.221E+00 -.192E-03 0.398E-03 0.903E-04
0.239E+00 0.792E+02 -.324E+01 -.220E+00 -.796E+02 0.343E+01 -.102E-01 0.400E+00 -.146E+00 0.614E-04 0.139E-02 0.114E-04
0.363E+00 -.471E+01 0.165E+01 -.406E+00 0.479E+01 -.118E+01 0.285E-01 -.635E-01 -.542E+00 0.268E-04 0.335E-03 0.720E-04
-.272E+02 -.276E+03 0.198E+02 0.256E+02 0.276E+03 -.195E+02 0.135E+01 0.366E+00 -.259E+00 0.142E-02 0.194E-02 0.161E-02
0.139E+01 -.239E+03 0.453E+02 -.230E+01 0.237E+03 -.463E+02 0.138E+01 0.116E+01 0.495E+00 0.124E-03 0.506E-02 0.100E-02
-.254E+01 -.188E+03 0.175E+01 0.264E+01 0.189E+03 -.131E+01 -.326E+00 -.785E+00 -.503E+00 0.215E-03 -.154E-02 -.159E-03
-.129E+01 -.191E+03 0.168E+01 0.950E+00 0.192E+03 -.139E+01 0.193E+00 -.765E+00 -.296E+00 -.471E-03 -.128E-02 -.865E-04
0.205E+00 -.951E+02 0.277E-01 0.123E+00 0.952E+02 -.114E+00 -.353E+00 -.249E+00 0.738E-01 -.279E-03 -.851E-03 -.242E-04
0.245E+01 0.179E+03 0.502E+02 -.245E+01 -.178E+03 -.519E+02 0.553E-02 -.139E+01 0.162E+01 -.682E-04 0.131E-02 -.826E-04
0.692E+00 -.962E+02 -.339E+01 -.623E+00 0.961E+02 0.257E+01 -.175E+00 0.467E-01 0.830E+00 -.183E-03 -.828E-03 0.180E-03
0.234E+01 0.178E+03 -.502E+02 -.232E+01 -.177E+03 0.520E+02 -.900E-02 -.127E+01 -.172E+01 0.473E-04 0.132E-02 0.143E-03
-.404E+02 -.568E+03 -.478E+02 0.749E+02 0.571E+03 0.649E+02 -.347E+02 -.271E+01 -.172E+02 0.771E-02 0.119E-01 -.281E-02
-.255E+02 0.605E+03 0.506E+02 0.488E+02 -.626E+03 -.572E+02 -.232E+02 0.211E+02 0.670E+01 0.191E-03 0.789E-03 -.160E-02
-.257E+02 0.606E+03 -.503E+02 0.490E+02 -.627E+03 0.568E+02 -.234E+02 0.211E+02 -.661E+01 -.443E-03 0.575E-03 0.161E-02
-.257E+02 0.605E+03 0.506E+02 0.491E+02 -.626E+03 -.572E+02 -.235E+02 0.210E+02 0.667E+01 -.128E-03 0.756E-03 -.169E-02
-.256E+02 0.602E+03 -.505E+02 0.489E+02 -.623E+03 0.570E+02 -.233E+02 0.208E+02 -.651E+01 0.207E-04 0.974E-03 0.181E-02
0.306E+02 -.609E+03 0.710E+02 -.480E+02 0.618E+03 -.109E+03 0.176E+02 -.880E+01 0.381E+02 0.358E-01 0.314E-01 0.194E-01
-.305E+02 -.172E+03 -.797E+01 0.339E+02 0.170E+03 0.854E+01 -.285E+01 0.856E+00 -.449E-02 0.383E-02 0.581E-02 0.447E-02
0.410E+02 0.104E+03 -.312E+02 -.462E+02 -.105E+03 0.359E+02 0.523E+01 0.674E+00 -.469E+01 0.331E-04 -.175E-03 -.962E-04
0.412E+02 0.104E+03 0.313E+02 -.465E+02 -.105E+03 -.359E+02 0.525E+01 0.666E+00 0.469E+01 -.386E-03 -.198E-03 -.274E-03
0.414E+02 0.105E+03 -.311E+02 -.466E+02 -.105E+03 0.357E+02 0.525E+01 0.709E+00 -.468E+01 -.478E-04 -.198E-03 -.786E-04
0.410E+02 0.104E+03 0.308E+02 -.462E+02 -.105E+03 -.355E+02 0.522E+01 0.726E+00 0.466E+01 -.124E-03 -.189E-03 -.334E-04
0.641E+02 -.142E+03 -.653E+01 -.705E+02 0.147E+03 0.693E+01 0.650E+01 -.486E+01 -.349E+00 0.117E-02 0.257E-02 -.919E-04
-.140E+02 -.147E+03 -.614E+02 0.152E+02 0.153E+03 0.675E+02 -.145E+01 -.551E+01 -.612E+01 0.182E-02 0.573E-02 0.320E-02
0.882E+01 -.928E+02 0.174E+02 -.887E+01 0.955E+02 -.200E+02 -.148E+00 -.238E+01 0.208E+01 -.108E-02 0.151E-02 -.267E-03
-----------------------------------------------------------------------------------------------
0.849E+02 -.541E+02 -.207E+02 0.604E-13 -.384E-12 -.533E-13 -.849E+02 0.540E+02 0.207E+02 0.483E-01 0.764E-01 0.271E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27975 6.22242 1.95082 -0.021362 -0.045127 -0.049714
1.27532 8.16881 0.61925 -0.043522 -0.135387 0.024839
3.19081 6.20989 3.34449 -0.014459 -0.028085 -0.017984
3.18396 8.15791 4.66429 -0.000576 -0.035466 0.058371
1.22976 13.84832 1.94271 0.427396 -0.245936 0.700798
3.24768 13.92607 3.56260 -0.592911 -0.063421 -0.213683
1.18226 11.93413 0.59050 0.149478 0.319333 0.276152
3.15652 11.89038 4.78487 0.012491 0.460287 -0.296662
1.24222 10.08320 1.97753 -0.026668 -0.279942 0.068097
1.30400 4.23753 0.62491 -0.007377 0.027703 -0.007164
3.18414 10.07679 3.30180 0.073626 0.077511 -0.076032
3.21892 4.22882 4.65929 -0.008221 0.004393 0.056184
5.10171 6.21621 1.95225 0.014174 0.008525 -0.030184
5.09052 8.16447 0.62222 0.021525 0.005951 0.031137
7.02175 6.23691 3.33669 0.009155 0.012433 0.044316
7.01267 8.17759 4.69682 -0.014567 0.017368 -0.076865
4.95888 13.88787 1.95154 -0.259691 0.255098 0.079112
6.89477 14.12158 3.31048 0.479397 -0.131590 -0.451823
5.14579 12.02996 0.60346 -0.226714 -0.257202 -0.064355
6.99433 12.14148 4.60431 -0.141958 -0.371926 -0.011877
5.12250 10.11016 1.96054 -0.025921 -0.128907 -0.012218
5.13387 4.23483 0.62456 0.005614 0.027842 -0.028501
7.01309 10.12641 3.34791 -0.106411 -0.034143 0.014928
7.05006 4.24499 4.66098 0.006774 0.050690 0.014265
7.01361 15.49114 4.26933 -0.209862 0.062051 -0.088767
1.37481 2.92693 1.69297 -0.023922 -0.036735 0.051654
3.29326 2.92116 3.58820 -0.025394 -0.027868 -0.051716
5.21238 2.92466 1.69266 -0.037591 -0.035674 0.060765
7.12483 2.94036 3.58658 -0.039396 -0.032240 -0.057187
2.99116 16.41822 1.62623 0.205281 0.710667 -0.158603
3.39121 15.17527 1.96476 0.569139 -0.755049 0.572708
0.61709 2.86157 2.35198 0.032108 0.006273 -0.024133
2.53464 2.85699 2.93043 0.022175 -0.008645 0.014817
4.45242 2.85445 2.34839 0.032408 -0.005199 -0.022672
6.36523 2.86734 2.92965 0.038965 0.007555 0.031716
6.21884 16.05730 4.29221 0.114621 -0.105257 0.055798
3.16676 17.04135 2.34835 -0.195311 0.318170 0.066834
1.32002 14.94600 0.97665 -0.192492 0.391948 -0.482350
-----------------------------------------------------------------------------------
total drift: 0.000085 -0.006976 -0.011872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.6255849180 eV
energy without entropy= -204.6334724065 energy(sigma->0) = -204.62821408
d Force = 0.8009495E-02[ 0.140E-03, 0.159E-01] d Energy = 0.8084883E-02-0.754E-04
d Force = 0.3266902E+01[ 0.323E+01, 0.330E+01] d Ewald = 0.3266994E+01-0.918E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5210951E-01 (-0.2588912E+01)
number of electron 142.0000066 magnetization
augmentation part -1.4350907 magnetization
free energy = -0.204677691289E+03 energy without entropy= -0.204686245197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.7782064E-01 (-0.8745879E-01)
number of electron 142.0000066 magnetization
augmentation part -1.4325953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8145
0.8145
free energy = -0.204755511931E+03 energy without entropy= -0.204764447299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3473432E-02 (-0.1713736E-02)
number of electron 142.0000066 magnetization
augmentation part -1.4343695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
1.0861 1.8821
free energy = -0.204752038499E+03 energy without entropy= -0.204761023528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.9443179E-03 (-0.1713112E-02)
number of electron 142.0000066 magnetization
augmentation part -1.4363984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
2.0825 1.0196 0.6722
free energy = -0.204751094181E+03 energy without entropy= -0.204760081629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4261481E-03 (-0.5837097E-03)
number of electron 142.0000066 magnetization
augmentation part -1.4379316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.2449 0.8995 0.9611 0.9611
free energy = -0.204751520329E+03 energy without entropy= -0.204760513284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1588355E-03 (-0.1975210E-03)
number of electron 142.0000066 magnetization
augmentation part -1.4371701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
2.3051 0.9443 0.9443 0.9871 0.9871
free energy = -0.204751361494E+03 energy without entropy= -0.204760360901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3109722E-04 (-0.3357545E-04)
number of electron 142.0000066 magnetization
augmentation part -1.4371365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.5083 1.4117 1.2796 0.8312 0.9557 0.9557
free energy = -0.204751392591E+03 energy without entropy= -0.204760390614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1704304E-04 (-0.7070654E-05)
number of electron 142.0000066 magnetization
augmentation part -1.4369057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.5620 1.4097 1.4097 0.9638 0.9638 0.9679 0.8402
free energy = -0.204751409634E+03 energy without entropy= -0.204760406113E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1250924E-04 (-0.3012519E-05)
number of electron 142.0000066 magnetization
augmentation part -1.4369295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
2.5979 1.5982 0.9779 0.9779 1.1911 0.8670 0.9567 0.9567
free energy = -0.204751422143E+03 energy without entropy= -0.204760418091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6495482E-05 (-0.2762094E-06)
number of electron 142.0000066 magnetization
augmentation part -1.4369295 magnetization
free energy = -0.204751428639E+03 energy without entropy= -0.204760424564E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3331 2 -88.3461 3 -88.3441 4 -88.3869 5 -88.3669
6 -88.1889 7 -88.2462 8 -88.5153 9 -88.3069 10 -88.7410
11 -88.3930 12 -88.7489 13 -88.3420 14 -88.3499 15 -88.3627
16 -88.3817 17 -88.0903 18 -89.0412 19 -88.3037 20 -88.3071
21 -88.3380 22 -88.7534 23 -88.3748 24 -88.7566 25 -75.7908
26 -75.5946 27 -75.6130 28 -75.6154 29 -75.6114 30 -76.4249
31 -33.1381 32 -38.9444 33 -38.9570 34 -38.9695 35 -38.9539
36 -40.0785 37 -40.6895 38 -35.8798
E-fermi : 0.8676 XC(G=0): -5.6940 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1331 2.00000
2 -20.3466 2.00000
3 -20.0697 2.00000
4 -19.8156 2.00000
5 -19.8122 2.00000
6 -19.3149 2.00000
7 -11.0774 2.00000
8 -10.6010 2.00000
9 -10.0129 2.00000
10 -9.4122 2.00000
11 -9.0854 2.00000
12 -9.0351 2.00000
13 -8.9309 2.00000
14 -8.7757 2.00000
15 -8.6412 2.00000
16 -8.4429 2.00000
17 -8.2777 2.00000
18 -8.1096 2.00000
19 -7.8181 2.00000
20 -7.7713 2.00000
21 -7.4638 2.00000
22 -7.3343 2.00000
23 -6.9855 2.00000
24 -6.7953 2.00000
25 -6.4849 2.00000
26 -6.2523 2.00000
27 -6.2283 2.00000
28 -6.0492 2.00000
29 -5.6916 2.00000
30 -5.5750 2.00000
31 -5.2986 2.00000
32 -5.1207 2.00000
33 -4.9827 2.00000
34 -4.9329 2.00000
35 -4.5452 2.00000
36 -4.2297 2.00000
37 -4.1302 2.00000
38 -3.8181 2.00000
39 -3.6453 2.00000
40 -3.6411 2.00000
41 -3.6132 2.00000
42 -3.5835 2.00000
43 -3.3474 2.00000
44 -3.2181 2.00000
45 -3.2125 2.00000
46 -3.1497 2.00000
47 -3.0868 2.00000
48 -2.8636 2.00000
49 -2.8067 2.00000
50 -2.7436 2.00000
51 -2.5696 2.00000
52 -2.3982 2.00000
53 -2.3167 2.00000
54 -2.2212 2.00000
55 -2.0612 2.00000
56 -1.9257 2.00000
57 -1.8848 2.00000
58 -1.7038 2.00000
59 -1.6068 2.00000
60 -1.4541 2.00000
61 -1.3749 2.00000
62 -1.1217 2.00000
63 -0.9766 2.00000
64 -0.8637 2.00000
65 -0.7053 2.00000
66 -0.5654 2.00000
67 -0.1366 2.00000
68 0.0652 2.00000
69 0.3301 2.00096
70 0.4227 2.00726
71 0.6606 2.05675
72 1.1246 -0.06988
73 1.6474 -0.00000
74 1.6856 -0.00000
75 1.8533 -0.00000
76 1.9155 -0.00000
77 2.0987 -0.00000
78 2.1949 -0.00000
79 2.3529 -0.00000
80 2.4168 -0.00000
81 2.7644 -0.00000
82 2.8930 -0.00000
83 2.9326 -0.00000
84 3.0424 -0.00000
85 3.2295 -0.00000
86 3.4773 -0.00000
87 3.5341 -0.00000
88 3.5657 -0.00000
89 3.6705 -0.00000
90 3.7467 -0.00000
91 3.8335 -0.00000
92 3.9396 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1329 2.00000
2 -20.1940 2.00000
3 -20.1831 2.00000
4 -20.0695 2.00000
5 -19.4619 2.00000
6 -19.4491 2.00000
7 -10.5884 2.00000
8 -10.5068 2.00000
9 -10.1912 2.00000
10 -9.9961 2.00000
11 -9.6480 2.00000
12 -9.3776 2.00000
13 -9.0676 2.00000
14 -8.7189 2.00000
15 -8.6304 2.00000
16 -8.0396 2.00000
17 -8.0041 2.00000
18 -7.9949 2.00000
19 -7.8472 2.00000
20 -7.4270 2.00000
21 -7.2464 2.00000
22 -7.1226 2.00000
23 -6.9322 2.00000
24 -6.7841 2.00000
25 -6.5725 2.00000
26 -6.3889 2.00000
27 -6.1291 2.00000
28 -6.1176 2.00000
29 -5.8416 2.00000
30 -5.5957 2.00000
31 -5.2928 2.00000
32 -4.9650 2.00000
33 -4.8091 2.00000
34 -4.3395 2.00000
35 -4.2480 2.00000
36 -4.0253 2.00000
37 -4.0079 2.00000
38 -3.8108 2.00000
39 -3.7501 2.00000
40 -3.5563 2.00000
41 -3.5276 2.00000
42 -3.4728 2.00000
43 -3.4305 2.00000
44 -3.3544 2.00000
45 -3.3460 2.00000
46 -3.1114 2.00000
47 -2.9725 2.00000
48 -2.8356 2.00000
49 -2.7530 2.00000
50 -2.6977 2.00000
51 -2.6824 2.00000
52 -2.4833 2.00000
53 -2.4500 2.00000
54 -2.3924 2.00000
55 -2.2207 2.00000
56 -2.0675 2.00000
57 -1.9444 2.00000
58 -1.7657 2.00000
59 -1.7552 2.00000
60 -1.7367 2.00000
61 -1.5541 2.00000
62 -1.4884 2.00000
63 -1.3204 2.00000
64 -1.2992 2.00000
65 -1.0920 2.00000
66 -0.8719 2.00000
67 -0.8217 2.00000
68 -0.7434 2.00000
69 -0.4627 2.00000
70 -0.0846 2.00000
71 0.1827 2.00001
72 1.8309 -0.00000
73 1.8742 -0.00000
74 1.8931 -0.00000
75 2.0596 -0.00000
76 2.2924 -0.00000
77 2.5712 -0.00000
78 2.8100 -0.00000
79 2.9646 -0.00000
80 3.0011 -0.00000
81 3.2287 -0.00000
82 3.3362 -0.00000
83 3.5073 -0.00000
84 3.5709 -0.00000
85 3.6730 -0.00000
86 3.7219 -0.00000
87 3.9301 -0.00000
88 4.0005 -0.00000
89 4.2187 -0.00000
90 4.2323 -0.00000
91 4.3386 -0.00000
92 4.3753 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.1327 2.00000
2 -20.3156 2.00000
3 -20.0690 2.00000
4 -19.8137 2.00000
5 -19.8103 2.00000
6 -19.3576 2.00000
7 -10.6180 2.00000
8 -10.2263 2.00000
9 -9.7783 2.00000
10 -9.3436 2.00000
11 -9.1443 2.00000
12 -8.9971 2.00000
13 -8.9260 2.00000
14 -8.8910 2.00000
15 -8.8518 2.00000
16 -8.7636 2.00000
17 -8.6292 2.00000
18 -8.4148 2.00000
19 -8.0364 2.00000
20 -7.9778 2.00000
21 -7.7324 2.00000
22 -7.2637 2.00000
23 -6.9689 2.00000
24 -6.8918 2.00000
25 -6.5434 2.00000
26 -6.3282 2.00000
27 -6.0386 2.00000
28 -5.9844 2.00000
29 -5.7776 2.00000
30 -5.5141 2.00000
31 -5.4667 2.00000
32 -5.4596 2.00000
33 -5.1562 2.00000
34 -4.9597 2.00000
35 -4.6155 2.00000
36 -4.3319 2.00000
37 -4.1984 2.00000
38 -4.1858 2.00000
39 -4.1235 2.00000
40 -3.9420 2.00000
41 -3.7589 2.00000
42 -3.5365 2.00000
43 -3.4407 2.00000
44 -3.3450 2.00000
45 -3.1711 2.00000
46 -3.1488 2.00000
47 -3.0314 2.00000
48 -2.7968 2.00000
49 -2.6330 2.00000
50 -2.5335 2.00000
51 -2.4366 2.00000
52 -2.1733 2.00000
53 -1.9841 2.00000
54 -1.8577 2.00000
55 -1.6535 2.00000
56 -1.5399 2.00000
57 -1.4910 2.00000
58 -1.4389 2.00000
59 -1.3203 2.00000
60 -1.1480 2.00000
61 -1.0646 2.00000
62 -0.9221 2.00000
63 -0.8345 2.00000
64 -0.6811 2.00000
65 -0.5407 2.00000
66 -0.4410 2.00000
67 -0.3745 2.00000
68 -0.3119 2.00000
69 -0.1034 2.00000
70 0.0583 2.00000
71 0.3496 2.00154
72 1.5230 -0.00004
73 1.9136 -0.00000
74 2.3604 -0.00000
75 2.4469 -0.00000
76 2.5754 -0.00000
77 2.6264 -0.00000
78 2.6690 -0.00000
79 2.7885 -0.00000
80 2.8708 -0.00000
81 2.9422 -0.00000
82 2.9992 -0.00000
83 3.1018 -0.00000
84 3.3541 -0.00000
85 3.5386 -0.00000
86 3.5846 -0.00000
87 3.7386 -0.00000
88 3.8856 -0.00000
89 3.9151 -0.00000
90 4.0080 -0.00000
91 4.0731 -0.00000
92 4.2625 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.1324 2.00000
2 -20.1702 2.00000
3 -20.1592 2.00000
4 -20.0688 2.00000
5 -19.4893 2.00000
6 -19.4766 2.00000
7 -10.1994 2.00000
8 -10.0638 2.00000
9 -9.8840 2.00000
10 -9.6290 2.00000
11 -9.4398 2.00000
12 -9.1763 2.00000
13 -8.9953 2.00000
14 -8.8791 2.00000
15 -8.7974 2.00000
16 -8.6467 2.00000
17 -8.5985 2.00000
18 -8.5414 2.00000
19 -8.5083 2.00000
20 -8.0601 2.00000
21 -8.0519 2.00000
22 -7.5418 2.00000
23 -6.8807 2.00000
24 -6.8604 2.00000
25 -6.1305 2.00000
26 -5.8170 2.00000
27 -5.7089 2.00000
28 -5.5279 2.00000
29 -5.3810 2.00000
30 -5.2049 2.00000
31 -5.1078 2.00000
32 -5.0116 2.00000
33 -4.9557 2.00000
34 -4.6849 2.00000
35 -4.5196 2.00000
36 -4.2529 2.00000
37 -4.1829 2.00000
38 -4.0137 2.00000
39 -3.8412 2.00000
40 -3.8195 2.00000
41 -3.7676 2.00000
42 -3.7079 2.00000
43 -3.6190 2.00000
44 -3.3557 2.00000
45 -3.2649 2.00000
46 -3.1266 2.00000
47 -3.0525 2.00000
48 -3.0106 2.00000
49 -2.9005 2.00000
50 -2.7501 2.00000
51 -2.6701 2.00000
52 -2.5258 2.00000
53 -2.4636 2.00000
54 -2.3361 2.00000
55 -2.2594 2.00000
56 -2.0915 2.00000
57 -1.9382 2.00000
58 -1.7246 2.00000
59 -1.5677 2.00000
60 -1.4108 2.00000
61 -1.2880 2.00000
62 -1.2385 2.00000
63 -1.0914 2.00000
64 -0.9823 2.00000
65 -0.8780 2.00000
66 -0.7349 2.00000
67 -0.5577 2.00000
68 -0.4751 2.00000
69 -0.3138 2.00000
70 -0.0894 2.00000
71 0.3294 2.00095
72 2.3919 -0.00000
73 2.4251 -0.00000
74 2.6635 -0.00000
75 2.7368 -0.00000
76 2.8296 -0.00000
77 2.8637 -0.00000
78 3.0574 -0.00000
79 3.1771 -0.00000
80 3.2167 -0.00000
81 3.4046 -0.00000
82 3.5525 -0.00000
83 3.7607 -0.00000
84 3.8393 -0.00000
85 3.9058 -0.00000
86 4.0000 -0.00000
87 4.1293 -0.00000
88 4.2497 -0.00000
89 4.2674 -0.00000
90 4.3618 -0.00000
91 4.4515 -0.00000
92 4.6041 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.016 26.534 0.001 0.001 -0.000 0.001 0.002 -0.000
26.534 37.029 0.001 0.001 -0.000 0.002 0.003 -0.000
0.001 0.001 4.269 -0.000 0.000 7.960 -0.000 0.000
0.001 0.001 -0.000 4.269 0.000 -0.000 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.000 0.000 14.851 -0.001 0.000
0.002 0.003 -0.000 7.960 0.000 -0.001 14.851 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.608 -2.107 0.017 0.031 0.010 -0.005 -0.008 -0.004
-2.107 0.904 -0.017 -0.034 -0.005 0.005 0.007 0.002
0.017 -0.017 3.001 -0.011 -0.012 -0.674 0.005 0.004
0.031 -0.034 -0.011 2.918 0.000 0.005 -0.656 -0.000
0.010 -0.005 -0.012 0.000 2.928 0.004 -0.000 -0.652
-0.005 0.005 -0.674 0.005 0.004 0.160 -0.002 -0.001
-0.008 0.007 0.005 -0.656 -0.000 -0.002 0.156 0.000
-0.004 0.002 0.004 -0.000 -0.652 -0.001 0.000 0.154
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12258.21171-14850.99497 12302.65699 -84.06502 37.20881 33.16030
Hartree 13717.31637-12603.58932 13640.96533 -17.29509 -1.11624 18.57633
E(xc) -516.49369 -516.86666 -516.14392 -0.22643 0.23532 0.17359
Local -27749.62431 25687.38038-27702.66212 91.09721 -21.23709 -45.69569
n-local 756.73270 759.33858 755.71461 -1.54236 -1.45763 -1.27176
augment -98.26634 -97.59429 -97.81930 0.71089 -0.79874 0.03219
Kinetic 1583.57592 1570.16714 1562.55052 12.79821 -12.46308 -6.64877
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.8870382 -0.7244747 -3.3032284 1.4774131 0.3713499 -1.6738088
in kB 4.3984442 -1.1037476 -5.0325159 2.2508601 0.5657569 -2.5500719
external PRESSURE = -0.5792731 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.568E+00 0.810E+02 0.280E+01 -.529E+00 -.812E+02 -.315E+01 -.700E-01 0.133E+00 0.329E+00 -.352E-05 -.395E-04 0.291E-04
-.264E+00 -.354E+01 0.302E+00 0.120E+00 0.378E+01 -.231E+00 0.919E-01 -.373E+00 -.842E-01 -.462E-05 0.204E-03 -.335E-04
0.148E+00 0.814E+02 -.321E+01 -.108E+00 -.817E+02 0.345E+01 -.470E-01 0.308E+00 -.248E+00 0.113E-04 -.190E-04 -.523E-05
-.168E+00 -.395E+01 0.869E+00 0.221E+00 0.397E+01 -.659E+00 -.442E-01 0.129E-01 -.182E+00 -.181E-04 0.220E-03 -.452E-04
0.105E+02 -.266E+03 -.456E+01 -.125E+02 0.267E+03 0.121E+01 0.233E+01 -.118E+01 0.357E+01 0.201E-03 -.578E-03 -.354E-03
0.925E+01 -.277E+03 -.486E+02 -.777E+01 0.280E+03 0.474E+02 -.200E+01 -.253E+01 0.105E+01 -.103E-03 -.561E-03 0.125E-03
0.236E+01 -.185E+03 0.185E+01 -.193E+01 0.185E+03 -.135E+01 -.306E+00 -.617E-01 -.207E+00 0.479E-04 0.622E-04 -.100E-03
0.115E+01 -.185E+03 0.101E+01 -.139E+01 0.184E+03 -.331E+00 0.113E+00 0.111E+01 -.879E+00 -.118E-03 0.623E-04 0.544E-04
-.461E+00 -.935E+02 -.186E+01 0.186E+00 0.937E+02 0.150E+01 0.253E+00 -.405E+00 0.341E+00 -.179E-04 0.331E-03 0.456E-05
0.226E+01 0.179E+03 0.502E+02 -.224E+01 -.178E+03 -.518E+02 -.357E-01 -.143E+01 0.161E+01 0.430E-04 -.352E-03 0.874E-04
-.495E+00 -.953E+02 0.119E+01 0.476E+00 0.954E+02 -.938E+00 0.268E-01 0.626E-01 -.219E+00 -.587E-04 0.305E-03 0.836E-04
0.223E+01 0.181E+03 -.504E+02 -.224E+01 -.179E+03 0.520E+02 -.193E-02 -.152E+01 -.161E+01 0.290E-05 -.303E-03 -.181E-04
-.138E+00 0.809E+02 0.306E+01 0.141E+00 -.811E+02 -.331E+01 0.215E-01 0.216E+00 0.228E+00 0.421E-05 -.297E-04 0.205E-04
0.360E+00 -.418E+01 -.821E+00 -.207E+00 0.434E+01 0.640E+00 -.122E+00 -.197E+00 0.200E+00 0.696E-05 0.147E-03 -.187E-04
0.264E+00 0.791E+02 -.322E+01 -.257E+00 -.795E+02 0.342E+01 -.721E-02 0.381E+00 -.174E+00 -.949E-05 -.771E-05 -.264E-04
0.254E+00 -.516E+01 0.156E+01 -.316E+00 0.522E+01 -.111E+01 0.297E-01 -.638E-01 -.501E+00 0.180E-04 0.154E-03 0.398E-05
-.269E+02 -.274E+03 0.207E+02 0.253E+02 0.274E+03 -.203E+02 0.132E+01 0.253E-01 -.428E+00 -.195E-03 -.105E-02 -.112E-03
0.832E+00 -.239E+03 0.437E+02 -.163E+01 0.237E+03 -.447E+02 0.120E+01 0.149E+01 0.878E+00 -.618E-04 -.214E-02 -.729E-03
-.240E+01 -.189E+03 0.117E+01 0.251E+01 0.189E+03 -.851E+00 -.298E+00 -.513E+00 -.290E+00 -.419E-04 0.925E-04 0.932E-04
-.183E+01 -.192E+03 0.812E+00 0.147E+01 0.192E+03 -.630E+00 0.341E+00 -.524E+00 -.159E+00 0.971E-04 -.160E-03 0.741E-04
0.367E-02 -.955E+02 0.859E-01 0.227E+00 0.956E+02 -.180E+00 -.268E+00 -.228E+00 0.540E-01 0.210E-04 0.314E-03 0.320E-04
0.233E+01 0.179E+03 0.501E+02 -.234E+01 -.178E+03 -.518E+02 0.160E-01 -.143E+01 0.165E+01 -.361E-04 -.220E-03 -.309E-05
0.332E+00 -.967E+02 -.286E+01 -.246E+00 0.967E+02 0.219E+01 -.131E+00 -.842E-01 0.661E+00 0.534E-04 0.268E-03 -.487E-04
0.228E+01 0.178E+03 -.501E+02 -.227E+01 -.177E+03 0.519E+02 -.593E-02 -.132E+01 -.174E+01 -.396E-05 -.138E-03 0.634E-04
-.416E+02 -.566E+03 -.466E+02 0.766E+02 0.568E+03 0.627E+02 -.349E+02 -.242E+01 -.164E+02 -.506E-03 -.305E-02 -.901E-03
-.256E+02 0.605E+03 0.509E+02 0.490E+02 -.626E+03 -.577E+02 -.233E+02 0.211E+02 0.677E+01 0.103E-03 -.491E-03 0.863E-04
-.258E+02 0.605E+03 -.505E+02 0.493E+02 -.626E+03 0.572E+02 -.234E+02 0.211E+02 -.662E+01 -.333E-04 -.565E-03 -.909E-04
-.259E+02 0.605E+03 0.509E+02 0.495E+02 -.626E+03 -.576E+02 -.235E+02 0.209E+02 0.672E+01 -.203E-03 -.481E-03 0.112E-03
-.258E+02 0.602E+03 -.509E+02 0.492E+02 -.623E+03 0.575E+02 -.234E+02 0.208E+02 -.659E+01 -.921E-04 -.438E-03 -.154E-03
0.297E+02 -.603E+03 0.737E+02 -.447E+02 0.611E+03 -.114E+03 0.152E+02 -.856E+01 0.394E+02 -.308E-02 -.178E-02 -.612E-03
-.277E+02 -.174E+03 -.925E+01 0.311E+02 0.173E+03 0.979E+01 -.294E+01 0.101E+01 -.167E+00 -.700E-03 0.489E-03 -.368E-03
0.413E+02 0.104E+03 -.315E+02 -.466E+02 -.105E+03 0.362E+02 0.529E+01 0.673E+00 -.474E+01 0.113E-03 -.853E-04 -.865E-04
0.414E+02 0.104E+03 0.315E+02 -.468E+02 -.105E+03 -.363E+02 0.529E+01 0.668E+00 0.474E+01 0.781E-06 -.101E-03 -.161E-04
0.416E+02 0.105E+03 -.314E+02 -.470E+02 -.105E+03 0.361E+02 0.531E+01 0.715E+00 -.473E+01 -.501E-04 -.103E-03 0.282E-04
0.413E+02 0.104E+03 0.311E+02 -.466E+02 -.105E+03 -.359E+02 0.529E+01 0.730E+00 0.472E+01 -.837E-04 -.972E-04 -.675E-04
0.645E+02 -.142E+03 -.754E+01 -.714E+02 0.147E+03 0.804E+01 0.667E+01 -.499E+01 -.455E+00 -.795E-03 0.114E-03 -.307E-04
-.104E+02 -.147E+03 -.630E+02 0.114E+02 0.154E+03 0.699E+02 -.116E+01 -.570E+01 -.644E+01 -.479E-03 -.635E-03 -.659E-03
0.775E+01 -.928E+02 0.167E+02 -.784E+01 0.951E+02 -.189E+02 -.187E-01 -.219E+01 0.207E+01 0.118E-03 -.352E-03 0.531E-05
-----------------------------------------------------------------------------------------------
0.872E+02 -.558E+02 -.221E+02 -.551E-13 -.711E-13 -.355E-14 -.872E+02 0.557E+02 0.222E+02 -.585E-02 -.110E-01 -.358E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27923 6.22086 1.94931 -0.031697 -0.065492 -0.019105
1.27393 8.16287 0.61958 -0.051965 -0.138049 -0.013419
3.19016 6.20798 3.34258 -0.007844 -0.018515 -0.007040
3.18370 8.15375 4.66792 0.008475 0.035262 0.027352
1.24047 13.83741 1.96634 0.344266 0.020525 0.219913
3.22817 13.93812 3.55516 -0.515883 -0.020445 -0.189537
1.18683 11.92739 0.59314 0.125046 0.262869 0.297740
3.15749 11.91354 4.76545 -0.131523 0.240113 -0.201139
1.24204 10.06564 1.98316 -0.021523 -0.131171 -0.013814
1.30388 4.23775 0.62531 -0.013559 -0.011491 0.007391
3.18756 10.07571 3.29683 0.007568 0.084768 0.034629
3.21871 4.22735 4.66095 -0.014645 -0.008510 0.018813
5.10198 6.21617 1.95208 0.024370 0.003346 -0.022544
5.09066 8.16437 0.62267 0.030924 -0.037970 0.018850
7.02219 6.23780 3.33776 0.000368 -0.003164 0.021658
7.01209 8.17882 4.69477 -0.031835 0.000240 -0.054157
4.95263 13.88361 1.95662 -0.209814 0.124857 -0.047420
6.89832 14.10547 3.30122 0.397977 0.099186 -0.152573
5.13090 12.01498 0.59695 -0.184772 -0.065136 0.024351
6.98366 12.12264 4.60913 -0.026341 -0.174970 0.022960
5.11990 10.10572 1.96005 -0.037127 -0.142602 -0.040155
5.13388 4.23465 0.62414 0.010718 0.006420 -0.001523
7.00725 10.12695 3.34708 -0.044943 -0.113196 -0.014535
7.05027 4.24605 4.66096 0.005425 0.014876 -0.004575
7.01064 15.49069 4.26019 0.109215 -0.381045 -0.237572
1.37401 2.92623 1.69390 0.041102 -0.009423 -0.030590
3.29215 2.92034 3.58746 0.034187 -0.000252 0.029898
5.21114 2.92420 1.69386 0.037248 -0.002648 -0.034905
7.12355 2.94016 3.58568 0.042689 0.009071 0.041522
3.03739 16.45765 1.63202 0.225009 -0.108373 -0.459112
3.42362 15.20681 1.99277 0.491265 -0.309919 0.376719
0.61829 2.86198 2.35136 -0.033616 -0.002895 0.029121
2.53549 2.85676 2.93086 -0.037337 -0.014115 -0.032027
4.45355 2.85417 2.34797 -0.039810 -0.011304 0.033659
6.36641 2.86775 2.93053 -0.038199 -0.000579 -0.030322
6.22206 16.05225 4.29449 -0.182285 0.064816 0.041335
3.17047 17.07184 2.35734 -0.182159 0.653029 0.485432
1.27688 14.92302 0.94559 -0.098974 0.151882 -0.125279
-----------------------------------------------------------------------------------
total drift: -0.001734 -0.027909 0.006266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.7514286386 eV
energy without entropy= -204.7604245640 energy(sigma->0) = -204.75442728
d Force = 0.1256693E+00[ 0.912E-01, 0.160E+00] d Energy = 0.1258437E+00-0.174E-03
d Force = 0.2094555E+02[ 0.209E+02, 0.210E+02] d Ewald = 0.2094226E+02 0.329E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.125844 1 .order -0.125669 -0.160152 -0.091187
(g-gl).g = 0.276E+00 g.g = 0.249E+00 gl.gl = 0.473E+00
g(Force) = 0.249E+00 g(Stress)= 0.000E+00 ortho = 0.918E-03
gamma = 0.58244
trial = 0.64181
opt step = 1.49042 (harmonic = 1.49042) maximal distance =0.10735921
next E = -204.811538 (d E = -0.18595)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6983175E-01 (-0.4523971E+01)
number of electron 142.0000075 magnetization
augmentation part -1.4300877 magnetization
free energy = -0.204681590396E+03 energy without entropy= -0.204690655468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.1391744E+00 (-0.1567768E+00)
number of electron 142.0000074 magnetization
augmentation part -1.4268503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
0.7987
free energy = -0.204820764838E+03 energy without entropy= -0.204829623066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.6288724E-02 (-0.3072798E-02)
number of electron 142.0000074 magnetization
augmentation part -1.4288708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4592
1.0920 1.8264
free energy = -0.204814476115E+03 energy without entropy= -0.204823324837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1806354E-02 (-0.3549820E-02)
number of electron 142.0000074 magnetization
augmentation part -1.4338110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
2.0437 1.0093 0.6375
free energy = -0.204812669761E+03 energy without entropy= -0.204821558156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.6071716E-03 (-0.1075287E-02)
number of electron 142.0000074 magnetization
augmentation part -1.4358238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.2427 0.9043 0.9544 0.9544
free energy = -0.204813276932E+03 energy without entropy= -0.204822174453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4031439E-03 (-0.4581449E-03)
number of electron 142.0000074 magnetization
augmentation part -1.4339792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
2.2673 0.9695 0.9695 0.9736 0.9736
free energy = -0.204812873788E+03 energy without entropy= -0.204821767373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6694449E-04 (-0.7217941E-04)
number of electron 142.0000074 magnetization
augmentation part -1.4339281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.4838 1.4126 1.2311 0.8246 0.9600 0.9600
free energy = -0.204812940733E+03 energy without entropy= -0.204821850633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4240521E-04 (-0.1458115E-04)
number of electron 142.0000074 magnetization
augmentation part -1.4334391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
2.5320 0.9659 0.9659 1.3649 1.3649 0.9673 0.7945
free energy = -0.204812983138E+03 energy without entropy= -0.204821903902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2151658E-04 (-0.4681713E-05)
number of electron 142.0000074 magnetization
augmentation part -1.4335470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
2.6076 1.5859 0.9795 0.9795 1.2095 0.8560 0.9715 0.9715
free energy = -0.204813004655E+03 energy without entropy= -0.204821925346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1335105E-04 (-0.7559347E-06)
number of electron 142.0000074 magnetization
augmentation part -1.4336225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
2.6078 1.8532 0.9960 0.9960 1.2313 1.2313 0.9567 0.9567 0.8451
free energy = -0.204813018006E+03 energy without entropy= -0.204821937675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1557672E-04 (-0.1408230E-05)
number of electron 142.0000074 magnetization
augmentation part -1.4336748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
2.6111 1.9098 0.9845 0.9845 1.2713 1.2713 0.9813 0.9813 0.8918 0.7124
free energy = -0.204813033583E+03 energy without entropy= -0.204821952903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.6833863E-05 (-0.1390199E-06)
number of electron 142.0000074 magnetization
augmentation part -1.4336748 magnetization
free energy = -0.204813040416E+03 energy without entropy= -0.204821960285E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3462 2 -88.3576 3 -88.3666 4 -88.4111 5 -88.3921
6 -88.2280 7 -88.2582 8 -88.5522 9 -88.3116 10 -88.7536
11 -88.4128 12 -88.7671 13 -88.3546 14 -88.3612 15 -88.3773
16 -88.3997 17 -88.1192 18 -89.0460 19 -88.3235 20 -88.3115
21 -88.3600 22 -88.7698 23 -88.3959 24 -88.7718 25 -75.7051
26 -75.5979 27 -75.6175 28 -75.6186 29 -75.6141 30 -76.4562
31 -33.1833 32 -38.9834 33 -38.9924 34 -39.0128 35 -38.9985
36 -40.1211 37 -40.8331 38 -35.6993
E-fermi : 0.8447 XC(G=0): -5.6865 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.9876 2.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1539 2.00000
2 -20.2100 2.00000
3 -20.1989 2.00000
4 -19.9874 2.00000
5 -19.4758 2.00000
6 -19.4639 2.00000
7 -10.6181 2.00000
8 -10.5266 2.00000
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14 -8.7246 2.00000
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18 -8.0106 2.00000
19 -7.8769 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.1534 2.00000
2 -20.1864 2.00000
3 -20.1752 2.00000
4 -19.9866 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
19.018 26.537 0.001 0.001 0.000 0.001 0.002 0.000
26.537 37.033 0.001 0.001 0.000 0.002 0.003 0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.000 0.000
0.001 0.001 -0.000 4.270 0.000 -0.000 7.961 0.000
0.000 0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.001 0.002 7.961 -0.000 0.000 14.853 -0.001 0.000
0.002 0.003 -0.000 7.961 0.000 -0.001 14.853 0.000
0.000 0.000 0.000 0.000 7.961 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.631 -2.120 0.023 0.020 0.013 -0.007 -0.005 -0.005
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-0.005 0.002 0.005 -0.001 -0.653 -0.001 0.000 0.154
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12228.74657-14823.67652 12277.36221 -89.76795 34.39642 27.10393
Hartree 13686.36097-12572.51962 13611.93525 -19.89294 -2.82954 16.74709
E(xc) -516.55118 -516.81505 -516.11225 -0.24406 0.21907 0.12744
Local -27688.94999 25628.42655-27647.52382 98.75927 -16.34075 -39.33784
n-local 757.27225 758.35763 755.26766 -1.59454 -1.46506 -0.77651
augment -98.24819 -97.47131 -97.79240 0.74567 -0.82207 0.07596
Kinetic 1583.76251 1570.15908 1562.11068 13.62689 -12.31399 -5.68612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.8276077 -2.1045828 -3.3179995 1.6323475 0.8440922 -1.7460439
in kB 5.8314154 -3.2063622 -5.0550200 2.4869050 1.2859867 -2.6601229
external PRESSURE = -0.8099890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.650E+02 -.142E+03 -.894E+01 -.725E+02 0.148E+03 0.958E+01 0.690E+01 -.516E+01 -.605E+00 0.780E-03 -.135E-02 -.303E-04
-.544E+01 -.147E+03 -.648E+02 0.592E+01 0.154E+03 0.726E+02 -.714E+00 -.588E+01 -.681E+01 -.239E-03 -.114E-03 0.839E-03
0.655E+01 -.925E+02 0.158E+02 -.664E+01 0.943E+02 -.174E+02 0.134E+00 -.193E+01 0.202E+01 0.555E-04 -.547E-03 -.303E-04
-----------------------------------------------------------------------------------------------
0.902E+02 -.580E+02 -.237E+02 0.790E-13 -.270E-12 0.639E-13 -.903E+02 0.580E+02 0.237E+02 -.458E-03 -.221E-01 0.428E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27855 6.21879 1.94731 -0.048116 -0.100138 0.014116
1.27210 8.15501 0.62002 -0.061606 -0.136265 -0.061020
3.18929 6.20545 3.34004 0.000907 -0.008371 0.010308
3.18336 8.14825 4.67272 0.021064 0.119141 -0.018978
1.25462 13.82299 1.99759 0.143041 0.319932 -0.444352
3.20237 13.95404 3.54531 -0.400213 0.061584 -0.167149
1.19286 11.91846 0.59664 0.093956 0.199846 0.332768
3.15877 11.94417 4.73978 -0.311705 -0.055015 -0.060976
1.24179 10.04243 1.99059 -0.008208 0.062786 -0.112661
1.30373 4.23806 0.62584 -0.020746 -0.063887 0.026976
3.19208 10.07427 3.29026 -0.078798 0.097777 0.182112
3.21844 4.22540 4.66313 -0.018619 -0.026912 -0.033910
5.10235 6.21611 1.95187 0.036130 -0.002951 -0.017707
5.09085 8.16423 0.62326 0.045528 -0.096638 0.002597
7.02276 6.23898 3.33917 -0.009297 -0.019357 -0.003389
7.01133 8.18045 4.69207 -0.050988 -0.023279 -0.033116
4.94437 13.87798 1.96335 -0.152624 -0.011477 -0.203024
6.90301 14.08418 3.28899 0.279861 0.397230 0.237084
5.11121 11.99518 0.58835 -0.126489 0.171128 0.143478
6.96957 12.09773 4.61549 0.110325 0.077118 0.075272
5.11646 10.09986 1.95940 -0.049000 -0.165818 -0.082924
5.13388 4.23441 0.62359 0.018548 -0.022699 0.037879
6.99952 10.12766 3.34599 0.030473 -0.225365 -0.055951
7.05055 4.24745 4.66092 0.003380 -0.033796 -0.033391
7.00671 15.49009 4.24810 0.556975 -0.954411 -0.431499
1.37295 2.92531 1.69514 0.129754 0.025483 -0.141131
3.29069 2.91926 3.58649 0.114872 0.035025 0.139727
5.20951 2.92360 1.69545 0.140162 0.040182 -0.164399
7.12185 2.93990 3.58450 0.155685 0.062108 0.175012
3.09852 16.50980 1.63968 0.339580 -1.084762 -0.751760
3.46648 15.24851 2.02981 0.414396 0.245979 0.091455
0.61987 2.86253 2.35054 -0.121416 -0.015373 0.101258
2.53662 2.85647 2.93143 -0.116222 -0.021822 -0.095163
4.45503 2.85380 2.34741 -0.137098 -0.020027 0.110517
6.36797 2.86830 2.93170 -0.142494 -0.011857 -0.115358
6.22632 16.04556 4.29751 -0.596421 0.305675 0.037385
3.17538 17.11215 2.36923 -0.234526 1.027270 0.959176
1.21984 14.89263 0.90453 0.049949 -0.148045 0.350741
-----------------------------------------------------------------------------------
total drift: -0.034789 -0.041516 0.035527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.8130404164 eV
energy without entropy= -204.8219602848 energy(sigma->0) = -204.81601371
d Force = 0.6194448E-01[ 0.332E-02, 0.121E+00] d Energy = 0.6161178E-01 0.333E-03
d Force = 0.2744730E+02[ 0.273E+02, 0.276E+02] d Ewald = 0.2744153E+02 0.577E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3145517E-01 (-0.1189061E+01)
number of electron 142.0000063 magnetization
augmentation part -1.4428974 magnetization
free energy = -0.204844488750E+03 energy without entropy= -0.204853602588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3023060E-01 (-0.3738866E-01)
number of electron 142.0000063 magnetization
augmentation part -1.4502093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
0.8519
free energy = -0.204874719351E+03 energy without entropy= -0.204883700305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.6142557E-03 (-0.1706405E-02)
number of electron 142.0000063 magnetization
augmentation part -1.4423239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
1.1458 1.1458
free energy = -0.204874105095E+03 energy without entropy= -0.204883036145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.4719095E-03 (-0.2722620E-03)
number of electron 142.0000063 magnetization
augmentation part -1.4437502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3613
2.2322 0.9259 0.9259
free energy = -0.204873633186E+03 energy without entropy= -0.204882563991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1745041E-03 (-0.1766691E-03)
number of electron 142.0000063 magnetization
augmentation part -1.4455754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.2670 0.9086 0.9086 0.9715
free energy = -0.204873807690E+03 energy without entropy= -0.204882709818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2971110E-04 (-0.6724199E-04)
number of electron 142.0000063 magnetization
augmentation part -1.4439616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.4064 1.0941 1.0941 0.8725 0.8725
free energy = -0.204873777979E+03 energy without entropy= -0.204882680016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1677366E-04 (-0.1637450E-04)
number of electron 142.0000063 magnetization
augmentation part -1.4431218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.5012 1.3005 1.3005 0.8332 0.9661 0.9661
free energy = -0.204873794753E+03 energy without entropy= -0.204882699854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.6882688E-05 (-0.1572170E-05)
number of electron 142.0000063 magnetization
augmentation part -1.4431218 magnetization
free energy = -0.204873801635E+03 energy without entropy= -0.204882710583E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3257 2 -88.3352 3 -88.3507 4 -88.3935 5 -88.3612
6 -88.2169 7 -88.2297 8 -88.5384 9 -88.2833 10 -88.7335
11 -88.3916 12 -88.7506 13 -88.3337 14 -88.3391 15 -88.3565
16 -88.3790 17 -88.1006 18 -89.0087 19 -88.3031 20 -88.2779
21 -88.3407 22 -88.7510 23 -88.3741 24 -88.7515 25 -75.7116
26 -75.5907 27 -75.6116 28 -75.6117 29 -75.6057 30 -76.5178
31 -33.1728 32 -38.9495 33 -38.9593 34 -38.9754 35 -38.9580
36 -39.9346 37 -40.5168 38 -35.6319
E-fermi : 0.8673 XC(G=0): -5.6963 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0839 2.00000
2 -20.3454 2.00000
3 -19.9281 2.00000
4 -19.8141 2.00000
5 -19.8116 2.00000
6 -19.3139 2.00000
7 -11.0783 2.00000
8 -10.6045 2.00000
9 -10.0219 2.00000
10 -9.3862 2.00000
11 -9.0726 2.00000
12 -9.0200 2.00000
13 -8.9085 2.00000
14 -8.7464 2.00000
15 -8.6400 2.00000
16 -8.4303 2.00000
17 -8.2656 2.00000
18 -8.1123 2.00000
19 -7.8088 2.00000
20 -7.7719 2.00000
21 -7.4564 2.00000
22 -7.3249 2.00000
23 -6.9882 2.00000
24 -6.7848 2.00000
25 -6.4431 2.00000
26 -6.2599 2.00000
27 -6.2273 2.00000
28 -6.0202 2.00000
29 -5.6847 2.00000
30 -5.5593 2.00000
31 -5.2932 2.00000
32 -5.1628 2.00000
33 -4.9751 2.00000
34 -4.9564 2.00000
35 -4.5368 2.00000
36 -4.2176 2.00000
37 -4.1172 2.00000
38 -3.7988 2.00000
39 -3.6408 2.00000
40 -3.6382 2.00000
41 -3.5977 2.00000
42 -3.5327 2.00000
43 -3.3323 2.00000
44 -3.2148 2.00000
45 -3.2112 2.00000
46 -3.1324 2.00000
47 -3.0817 2.00000
48 -2.8604 2.00000
49 -2.7997 2.00000
50 -2.7228 2.00000
51 -2.5787 2.00000
52 -2.4054 2.00000
53 -2.3251 2.00000
54 -2.2171 2.00000
55 -2.0550 2.00000
56 -1.9273 2.00000
57 -1.8774 2.00000
58 -1.6915 2.00000
59 -1.5776 2.00000
60 -1.4365 2.00000
61 -1.3712 2.00000
62 -1.1489 2.00000
63 -0.9692 2.00000
64 -0.8820 2.00000
65 -0.7341 2.00000
66 -0.5771 2.00000
67 -0.1586 2.00000
68 0.0335 2.00000
69 0.3256 2.00087
70 0.4396 2.00996
71 0.6627 2.05464
72 1.0939 -0.06800
73 1.6638 -0.00000
74 1.6856 -0.00000
75 1.8449 -0.00000
76 1.9410 -0.00000
77 2.0707 -0.00000
78 2.1942 -0.00000
79 2.3409 -0.00000
80 2.4372 -0.00000
81 2.7674 -0.00000
82 2.9036 -0.00000
83 2.9356 -0.00000
84 3.0805 -0.00000
85 3.2114 -0.00000
86 3.4728 -0.00000
87 3.5404 -0.00000
88 3.5732 -0.00000
89 3.6749 -0.00000
90 3.7110 -0.00000
91 3.8394 -0.00000
92 3.9427 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0837 2.00000
2 -20.1921 2.00000
3 -20.1827 2.00000
4 -19.9279 2.00000
5 -19.4606 2.00000
6 -19.4485 2.00000
7 -10.6010 2.00000
8 -10.5034 2.00000
9 -10.2073 2.00000
10 -9.9711 2.00000
11 -9.6409 2.00000
12 -9.3585 2.00000
13 -9.0331 2.00000
14 -8.7037 2.00000
15 -8.6189 2.00000
16 -8.0082 2.00000
17 -7.9999 2.00000
18 -7.9910 2.00000
19 -7.8630 2.00000
20 -7.4040 2.00000
21 -7.2317 2.00000
22 -7.1233 2.00000
23 -6.9542 2.00000
24 -6.7462 2.00000
25 -6.5705 2.00000
26 -6.3678 2.00000
27 -6.1293 2.00000
28 -6.1142 2.00000
29 -5.8056 2.00000
30 -5.5746 2.00000
31 -5.3052 2.00000
32 -4.9776 2.00000
33 -4.8160 2.00000
34 -4.3264 2.00000
35 -4.2474 2.00000
36 -4.0227 2.00000
37 -4.0052 2.00000
38 -3.8006 2.00000
39 -3.7334 2.00000
40 -3.5401 2.00000
41 -3.5242 2.00000
42 -3.4542 2.00000
43 -3.4240 2.00000
44 -3.3548 2.00000
45 -3.3226 2.00000
46 -3.1172 2.00000
47 -2.9732 2.00000
48 -2.8472 2.00000
49 -2.7292 2.00000
50 -2.7020 2.00000
51 -2.6788 2.00000
52 -2.4755 2.00000
53 -2.4321 2.00000
54 -2.3751 2.00000
55 -2.2385 2.00000
56 -2.0737 2.00000
57 -1.9373 2.00000
58 -1.7704 2.00000
59 -1.7573 2.00000
60 -1.7498 2.00000
61 -1.5443 2.00000
62 -1.4416 2.00000
63 -1.3403 2.00000
64 -1.3151 2.00000
65 -1.0643 2.00000
66 -0.8689 2.00000
67 -0.8186 2.00000
68 -0.7675 2.00000
69 -0.4537 2.00000
70 -0.0904 2.00000
71 0.1175 2.00000
72 1.8202 -0.00000
73 1.8968 -0.00000
74 1.9161 -0.00000
75 2.0620 -0.00000
76 2.3089 -0.00000
77 2.5954 -0.00000
78 2.7471 -0.00000
79 2.9494 -0.00000
80 2.9888 -0.00000
81 3.2762 -0.00000
82 3.3526 -0.00000
83 3.4977 -0.00000
84 3.5888 -0.00000
85 3.6636 -0.00000
86 3.7287 -0.00000
87 3.9073 -0.00000
88 4.0065 -0.00000
89 4.1919 -0.00000
90 4.2383 -0.00000
91 4.3176 -0.00000
92 4.3605 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.0835 2.00000
2 -20.3144 2.00000
3 -19.9273 2.00000
4 -19.8122 2.00000
5 -19.8097 2.00000
6 -19.3566 2.00000
7 -10.6199 2.00000
8 -10.2368 2.00000
9 -9.7775 2.00000
10 -9.3221 2.00000
11 -9.1350 2.00000
12 -8.9788 2.00000
13 -8.9204 2.00000
14 -8.8880 2.00000
15 -8.8338 2.00000
16 -8.7336 2.00000
17 -8.6270 2.00000
18 -8.4088 2.00000
19 -8.0225 2.00000
20 -7.9768 2.00000
21 -7.7234 2.00000
22 -7.2400 2.00000
23 -6.9662 2.00000
24 -6.8753 2.00000
25 -6.5261 2.00000
26 -6.3103 2.00000
27 -6.0456 2.00000
28 -5.9780 2.00000
29 -5.7693 2.00000
30 -5.5069 2.00000
31 -5.4644 2.00000
32 -5.4498 2.00000
33 -5.2095 2.00000
34 -4.9549 2.00000
35 -4.5876 2.00000
36 -4.3169 2.00000
37 -4.1979 2.00000
38 -4.1829 2.00000
39 -4.1397 2.00000
40 -3.9091 2.00000
41 -3.7305 2.00000
42 -3.4808 2.00000
43 -3.4357 2.00000
44 -3.3604 2.00000
45 -3.1673 2.00000
46 -3.1464 2.00000
47 -2.9978 2.00000
48 -2.8160 2.00000
49 -2.6210 2.00000
50 -2.5376 2.00000
51 -2.4119 2.00000
52 -2.1744 2.00000
53 -2.0002 2.00000
54 -1.8456 2.00000
55 -1.6335 2.00000
56 -1.5489 2.00000
57 -1.4908 2.00000
58 -1.4303 2.00000
59 -1.2910 2.00000
60 -1.1482 2.00000
61 -1.0594 2.00000
62 -0.9106 2.00000
63 -0.8302 2.00000
64 -0.6878 2.00000
65 -0.5699 2.00000
66 -0.4513 2.00000
67 -0.3791 2.00000
68 -0.3269 2.00000
69 -0.1410 2.00000
70 0.0583 2.00000
71 0.3333 2.00105
72 1.4573 -0.00025
73 1.9056 -0.00000
74 2.3688 -0.00000
75 2.4461 -0.00000
76 2.5726 -0.00000
77 2.6533 -0.00000
78 2.6758 -0.00000
79 2.7987 -0.00000
80 2.8566 -0.00000
81 2.9577 -0.00000
82 2.9867 -0.00000
83 3.0979 -0.00000
84 3.3534 -0.00000
85 3.5330 -0.00000
86 3.5873 -0.00000
87 3.7701 -0.00000
88 3.8763 -0.00000
89 3.9018 -0.00000
90 4.0159 -0.00000
91 4.0757 -0.00000
92 4.2824 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.0831 2.00000
2 -20.1683 2.00000
3 -20.1588 2.00000
4 -19.9271 2.00000
5 -19.4881 2.00000
6 -19.4759 2.00000
7 -10.2199 2.00000
8 -10.0591 2.00000
9 -9.8923 2.00000
10 -9.6050 2.00000
11 -9.4284 2.00000
12 -9.1577 2.00000
13 -8.9858 2.00000
14 -8.8502 2.00000
15 -8.7783 2.00000
16 -8.6474 2.00000
17 -8.5982 2.00000
18 -8.5409 2.00000
19 -8.4955 2.00000
20 -8.0568 2.00000
21 -8.0502 2.00000
22 -7.4890 2.00000
23 -6.8796 2.00000
24 -6.8579 2.00000
25 -6.1081 2.00000
26 -5.8024 2.00000
27 -5.6850 2.00000
28 -5.5244 2.00000
29 -5.3646 2.00000
30 -5.1966 2.00000
31 -5.1338 2.00000
32 -5.0100 2.00000
33 -4.9666 2.00000
34 -4.6562 2.00000
35 -4.5315 2.00000
36 -4.2518 2.00000
37 -4.1823 2.00000
38 -3.9978 2.00000
39 -3.8349 2.00000
40 -3.8208 2.00000
41 -3.7629 2.00000
42 -3.7042 2.00000
43 -3.5919 2.00000
44 -3.3418 2.00000
45 -3.2344 2.00000
46 -3.1348 2.00000
47 -3.0501 2.00000
48 -3.0086 2.00000
49 -2.8856 2.00000
50 -2.7482 2.00000
51 -2.6758 2.00000
52 -2.5292 2.00000
53 -2.4611 2.00000
54 -2.3217 2.00000
55 -2.2550 2.00000
56 -2.1049 2.00000
57 -1.9017 2.00000
58 -1.7482 2.00000
59 -1.5764 2.00000
60 -1.3896 2.00000
61 -1.2930 2.00000
62 -1.2282 2.00000
63 -1.0754 2.00000
64 -0.9969 2.00000
65 -0.8553 2.00000
66 -0.7502 2.00000
67 -0.5715 2.00000
68 -0.4695 2.00000
69 -0.3223 2.00000
70 -0.1139 2.00000
71 0.3007 2.00046
72 2.3418 -0.00000
73 2.4070 -0.00000
74 2.6790 -0.00000
75 2.7622 -0.00000
76 2.8365 -0.00000
77 2.8785 -0.00000
78 3.0180 -0.00000
79 3.1717 -0.00000
80 3.2375 -0.00000
81 3.4212 -0.00000
82 3.5329 -0.00000
83 3.8025 -0.00000
84 3.8503 -0.00000
85 3.9096 -0.00000
86 3.9976 -0.00000
87 4.1290 -0.00000
88 4.2448 -0.00000
89 4.2771 -0.00000
90 4.3592 -0.00000
91 4.4246 -0.00000
92 4.5868 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.016 26.534 0.001 0.001 0.000 0.001 0.002 0.000
26.534 37.028 0.001 0.002 0.000 0.002 0.003 0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.000 0.000
0.001 0.002 -0.000 4.270 0.000 -0.000 7.960 0.000
0.000 0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.000 0.000 14.852 -0.001 0.000
0.002 0.003 -0.000 7.960 0.000 -0.001 14.852 0.000
0.000 0.000 0.000 0.000 7.960 0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.644 -2.127 0.024 0.014 0.014 -0.008 -0.002 -0.005
-2.127 0.914 -0.020 -0.025 -0.008 0.006 0.005 0.003
0.024 -0.020 3.029 -0.015 -0.014 -0.682 0.006 0.005
0.014 -0.025 -0.015 2.936 0.001 0.006 -0.662 -0.000
0.014 -0.008 -0.014 0.001 2.931 0.005 -0.000 -0.653
-0.008 0.006 -0.682 0.006 0.005 0.162 -0.002 -0.002
-0.002 0.005 0.006 -0.662 -0.000 -0.002 0.157 0.000
-0.005 0.003 0.005 -0.000 -0.653 -0.002 0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12218.91971-14817.39634 12273.39901 -92.75253 31.38984 23.57286
Hartree 13681.80930-12570.51730 13609.89656 -21.18226 -3.90819 15.70177
E(xc) -516.41704 -516.66568 -515.94993 -0.25750 0.20191 0.10246
Local -27675.45241 25620.08530-27642.03956 102.79884 -13.06158 -35.74609
n-local 757.88120 758.95528 755.82144 -1.69325 -1.10211 -0.52945
augment -98.28593 -97.47781 -97.83110 0.76629 -0.82040 0.10976
Kinetic 1583.32066 1569.27189 1561.10424 14.30176 -12.35134 -4.98407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.2101558 -2.3099860 -4.1646852 1.9813506 0.3481347 -1.7727500
in kB 4.8907185 -3.5192968 -6.3449578 3.0186161 0.5303882 -2.7008101
external PRESSURE = -1.6578454 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.543E+00 0.811E+02 0.237E+01 -.510E+00 -.813E+02 -.280E+01 -.808E-01 0.676E-01 0.467E+00 0.928E-06 0.156E-02 -.993E-04
-.266E+00 -.391E+01 0.124E+01 0.168E+00 0.419E+01 -.994E+00 0.387E-01 -.407E+00 -.317E+00 0.367E-04 0.499E-03 0.886E-04
0.942E-01 0.811E+02 -.332E+01 -.295E-01 -.815E+02 0.354E+01 -.607E-01 0.368E+00 -.199E+00 0.481E-06 0.153E-02 0.693E-04
0.600E-01 -.497E+01 0.121E+01 0.278E-01 0.495E+01 -.900E+00 -.689E-01 0.157E+00 -.343E+00 -.454E-04 0.386E-03 0.243E-04
0.792E+01 -.269E+03 -.692E+00 -.101E+02 0.270E+03 -.205E+01 0.214E+01 -.172E+00 0.210E+01 -.148E-02 0.145E-02 0.605E-03
0.979E+01 -.280E+03 -.495E+02 -.847E+01 0.282E+03 0.477E+02 -.164E+01 -.190E+01 0.161E+01 -.382E-03 0.206E-02 0.278E-04
0.230E+01 -.185E+03 0.196E+01 -.188E+01 0.185E+03 -.139E+01 -.359E+00 -.929E-01 -.268E+00 -.409E-03 -.391E-03 0.195E-03
0.229E+01 -.188E+03 0.922E+00 -.249E+01 0.187E+03 0.143E+00 -.147E+00 0.899E+00 -.104E+01 -.173E-03 -.564E-03 -.235E-03
-.176E+00 -.936E+02 -.170E+01 0.744E-01 0.939E+02 0.121E+01 0.108E+00 -.166E+00 0.347E+00 -.255E-04 -.504E-03 0.868E-05
0.234E+01 0.179E+03 0.503E+02 -.231E+01 -.178E+03 -.519E+02 -.472E-01 -.150E+01 0.155E+01 -.112E-04 0.201E-02 -.473E-03
0.672E-01 -.964E+02 -.442E+00 -.119E+00 0.964E+02 0.430E+00 -.637E-01 0.933E-01 0.223E+00 -.126E-03 -.609E-03 -.211E-03
0.215E+01 0.181E+03 -.504E+02 -.216E+01 -.179E+03 0.520E+02 -.462E-02 -.149E+01 -.166E+01 -.886E-05 0.186E-02 0.425E-03
-.129E+00 0.808E+02 0.292E+01 0.137E+00 -.810E+02 -.319E+01 0.262E-01 0.167E+00 0.264E+00 -.666E-05 0.151E-02 -.612E-04
0.327E+00 -.450E+01 -.459E+00 -.219E+00 0.466E+01 0.311E+00 -.646E-01 -.288E+00 0.133E+00 -.525E-04 0.419E-03 0.725E-05
0.316E+00 0.788E+02 -.319E+01 -.331E+00 -.792E+02 0.341E+01 0.142E-03 0.337E+00 -.229E+00 -.113E-04 0.149E-02 0.607E-04
0.341E-01 -.604E+01 0.133E+01 -.127E+00 0.609E+01 -.945E+00 0.377E-01 -.101E+00 -.409E+00 0.327E-04 0.463E-03 -.374E-04
-.262E+02 -.270E+03 0.219E+02 0.249E+02 0.271E+03 -.215E+02 0.127E+01 -.643E+00 -.635E+00 0.113E-02 0.210E-02 0.514E-03
0.695E+00 -.237E+03 0.425E+02 -.121E+01 0.235E+03 -.435E+02 0.683E+00 0.154E+01 0.119E+01 0.620E-03 0.354E-02 0.321E-03
-.205E+01 -.189E+03 0.237E+00 0.222E+01 0.190E+03 -.167E+00 -.264E+00 -.701E-01 0.729E-01 0.398E-03 -.547E-03 0.273E-04
-.266E+01 -.193E+03 -.765E+00 0.226E+01 0.193E+03 0.754E+00 0.573E+00 -.146E+00 0.114E+00 0.108E-03 -.145E-03 -.228E-03
-.391E+00 -.963E+02 0.170E+00 0.443E+00 0.963E+02 -.272E+00 -.111E+00 -.177E+00 0.253E-01 -.403E-05 -.596E-03 0.852E-04
0.224E+01 0.179E+03 0.501E+02 -.224E+01 -.178E+03 -.518E+02 0.253E-01 -.144E+01 0.166E+01 -.263E-04 0.184E-02 -.381E-03
-.301E+00 -.978E+02 -.185E+01 0.415E+00 0.979E+02 0.144E+01 -.544E-01 -.302E+00 0.337E+00 0.849E-04 -.405E-03 0.785E-04
0.230E+01 0.178E+03 -.500E+02 -.229E+01 -.177E+03 0.518E+02 -.638E-02 -.136E+01 -.173E+01 -.397E-04 0.180E-02 0.299E-03
-.419E+02 -.563E+03 -.452E+02 0.764E+02 0.566E+03 0.598E+02 -.345E+02 -.242E+01 -.149E+02 0.682E-02 0.499E-02 -.315E-02
-.256E+02 0.605E+03 0.510E+02 0.490E+02 -.626E+03 -.578E+02 -.233E+02 0.212E+02 0.683E+01 0.478E-03 0.735E-03 -.124E-02
-.259E+02 0.605E+03 -.506E+02 0.494E+02 -.626E+03 0.572E+02 -.234E+02 0.211E+02 -.659E+01 0.238E-03 0.442E-03 0.130E-02
-.260E+02 0.605E+03 0.509E+02 0.496E+02 -.625E+03 -.577E+02 -.236E+02 0.209E+02 0.674E+01 0.423E-03 0.669E-03 -.135E-02
-.258E+02 0.602E+03 -.510E+02 0.492E+02 -.622E+03 0.577E+02 -.234E+02 0.208E+02 -.666E+01 0.390E-03 0.858E-03 0.138E-02
0.265E+02 -.596E+03 0.766E+02 -.363E+02 0.605E+03 -.117E+03 0.101E+02 -.890E+01 0.410E+02 0.133E-01 0.196E-01 -.848E-03
-.240E+02 -.179E+03 -.139E+02 0.275E+02 0.178E+03 0.145E+02 -.292E+01 0.133E+01 -.491E+00 0.250E-02 0.187E-02 0.292E-02
0.414E+02 0.104E+03 -.316E+02 -.468E+02 -.105E+03 0.364E+02 0.530E+01 0.663E+00 -.476E+01 -.356E-03 -.119E-03 0.259E-03
0.414E+02 0.104E+03 0.316E+02 -.467E+02 -.105E+03 -.364E+02 0.530E+01 0.666E+00 0.475E+01 -.221E-03 -.134E-03 -.124E-03
0.416E+02 0.105E+03 -.315E+02 -.470E+02 -.105E+03 0.363E+02 0.533E+01 0.721E+00 -.475E+01 -.227E-03 -.141E-03 0.129E-03
0.414E+02 0.104E+03 0.313E+02 -.467E+02 -.105E+03 -.360E+02 0.530E+01 0.731E+00 0.474E+01 -.176E-03 -.114E-03 -.765E-04
0.631E+02 -.141E+03 -.985E+01 -.695E+02 0.146E+03 0.105E+02 0.647E+01 -.490E+01 -.678E+00 0.318E-03 0.240E-02 -.466E-04
-.200E+01 -.144E+03 -.624E+02 0.198E+01 0.150E+03 0.683E+02 -.348E+00 -.533E+01 -.614E+01 0.132E-03 0.473E-02 0.260E-02
0.614E+01 -.925E+02 0.154E+02 -.622E+01 0.942E+02 -.169E+02 0.203E+00 -.185E+01 0.201E+01 -.801E-03 0.133E-02 -.231E-03
-----------------------------------------------------------------------------------------------
0.916E+02 -.581E+02 -.244E+02 0.129E-12 0.284E-13 -.142E-13 -.916E+02 0.581E+02 0.244E+02 0.224E-01 0.578E-01 0.263E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27763 6.21655 1.94650 -0.046549 -0.108122 0.031531
1.27045 8.14949 0.61949 -0.057922 -0.123939 -0.075102
3.18887 6.20411 3.33893 0.004719 0.008480 0.017553
3.18345 8.14701 4.67484 0.019468 0.133536 -0.034059
1.26332 13.81984 2.00747 -0.037012 0.357146 -0.640133
3.18480 13.96261 3.53843 -0.320485 0.096271 -0.144265
1.19698 11.91653 0.60243 0.055911 0.153978 0.299876
3.15558 11.95853 4.72643 -0.338863 -0.159609 0.025212
1.24157 10.03181 1.99286 0.006077 0.131504 -0.141863
1.30340 4.23742 0.62643 -0.021277 -0.045389 -0.005098
3.19334 10.07477 3.28927 -0.115214 0.085176 0.210448
3.21807 4.22412 4.66379 -0.014340 0.009080 -0.019126
5.10297 6.21605 1.95154 0.035279 -0.015549 -0.010352
5.09150 8.16298 0.62358 0.043378 -0.123814 -0.015521
7.02293 6.23932 3.33982 -0.014232 -0.031079 -0.007759
7.01033 8.18097 4.69033 -0.054877 -0.044831 -0.027436
4.93844 13.87508 1.96416 -0.062496 -0.055366 -0.205064
6.90874 14.07859 3.28589 0.168070 0.168779 0.169692
5.09999 11.98756 0.58589 -0.092888 0.240530 0.142140
6.96400 12.08644 4.61954 0.165952 0.187523 0.102031
5.11417 10.09494 1.95807 -0.057868 -0.150244 -0.077341
5.13411 4.23402 0.62378 0.019665 0.007214 0.012017
6.99610 10.12524 3.34477 0.060655 -0.233758 -0.068474
7.05073 4.24773 4.66050 0.001292 -0.009189 -0.002200
7.01162 15.47809 4.23687 -0.088296 -0.269870 -0.256828
1.37402 2.92516 1.69401 0.056917 -0.014945 -0.045438
3.29138 2.91916 3.58773 0.047416 -0.001866 0.048955
5.21043 2.92379 1.69422 0.062407 0.000927 -0.059700
7.12293 2.94053 3.58607 0.070408 0.020656 0.062835
3.13268 16.52209 1.63422 0.397914 -0.016810 0.352467
3.49259 15.27200 2.04911 0.494454 0.150812 0.051752
0.61916 2.86261 2.35138 -0.052750 -0.010642 0.046457
2.53575 2.85605 2.93055 -0.050382 -0.014981 -0.039930
4.45408 2.85337 2.34849 -0.059305 -0.010350 0.045828
6.36698 2.86842 2.93086 -0.059491 -0.002585 -0.047307
6.22110 16.04603 4.29945 0.076702 -0.200792 -0.014470
3.17491 17.14454 2.38683 -0.367152 0.081636 -0.160385
1.19245 14.87590 0.88867 0.124715 -0.189516 0.479059
-----------------------------------------------------------------------------------
total drift: -0.024250 -0.017182 0.031085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.8738016354 eV
energy without entropy= -204.8827105833 energy(sigma->0) = -204.87677128
d Force = 0.6093131E-01[ 0.235E-01, 0.984E-01] d Energy = 0.6076122E-01 0.170E-03
d Force = 0.7508740E+01[ 0.748E+01, 0.754E+01] d Ewald = 0.7509862E+01-0.112E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.060761 1 .order -0.060931 -0.098362 -0.023501
(g-gl).g = 0.408E+00 g.g = 0.381E+00 gl.gl = 0.249E+00
g(Force) = 0.381E+00 g(Stress)= 0.000E+00 ortho = 0.391E-02
gamma = 1.63862
trial = 0.25419
opt step = 0.33545 (harmonic = 0.33399) maximal distance =0.04509003
next E = -204.877552 (d E = -0.06451)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7545162E-03 (-0.1216180E+00)
number of electron 142.0000054 magnetization
augmentation part -1.4464849 magnetization
free energy = -0.204874549269E+03 energy without entropy= -0.204883540556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3117011E-02 (-0.3771463E-02)
number of electron 142.0000054 magnetization
augmentation part -1.4488949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8466
0.8466
free energy = -0.204877666280E+03 energy without entropy= -0.204886608354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7708525E-04 (-0.1611279E-03)
number of electron 142.0000054 magnetization
augmentation part -1.4464304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512 1.1512
free energy = -0.204877589195E+03 energy without entropy= -0.204886509123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2986900E-04 (-0.2316708E-04)
number of electron 142.0000054 magnetization
augmentation part -1.4465343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.2306 0.9550 0.9550
free energy = -0.204877559326E+03 energy without entropy= -0.204886477379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2414839E-04 (-0.1610717E-04)
number of electron 142.0000054 magnetization
augmentation part -1.4470573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
2.2923 0.9409 0.9409 0.9444
free energy = -0.204877583474E+03 energy without entropy= -0.204886493620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4061903E-05 (-0.5531627E-05)
number of electron 142.0000054 magnetization
augmentation part -1.4470573 magnetization
free energy = -0.204877587536E+03 energy without entropy= -0.204886497549E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3178 2 -88.3268 3 -88.3444 4 -88.3868 5 -88.3506
6 -88.2125 7 -88.2202 8 -88.5328 9 -88.2733 10 -88.7256
11 -88.3840 12 -88.7439 13 -88.3257 14 -88.3308 15 -88.3485
16 -88.3710 17 -88.0945 18 -88.9967 19 -88.2959 20 -88.2664
21 -88.3334 22 -88.7437 23 -88.3660 24 -88.7437 25 -75.7156
26 -75.5859 27 -75.6073 28 -75.6073 29 -75.6008 30 -76.5342
31 -33.1685 32 -38.9371 33 -38.9472 34 -38.9620 35 -38.9437
36 -39.8794 37 -40.4253 38 -35.6104
E-fermi : 0.8758 XC(G=0): -5.6983 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0601 2.00000
2 -20.3380 2.00000
3 -19.9109 2.00000
4 -19.8070 2.00000
5 -19.8045 2.00000
6 -19.3073 2.00000
7 -11.0704 2.00000
8 -10.5969 2.00000
9 -10.0144 2.00000
10 -9.3731 2.00000
11 -9.0647 2.00000
12 -9.0119 2.00000
13 -8.8952 2.00000
14 -8.7325 2.00000
15 -8.6323 2.00000
16 -8.4230 2.00000
17 -8.2568 2.00000
18 -8.1059 2.00000
19 -7.8017 2.00000
20 -7.7629 2.00000
21 -7.4484 2.00000
22 -7.3183 2.00000
23 -6.9823 2.00000
24 -6.7764 2.00000
25 -6.4340 2.00000
26 -6.2543 2.00000
27 -6.2209 2.00000
28 -6.0107 2.00000
29 -5.6793 2.00000
30 -5.5525 2.00000
31 -5.2879 2.00000
32 -5.1714 2.00000
33 -4.9691 2.00000
34 -4.9530 2.00000
35 -4.5322 2.00000
36 -4.2136 2.00000
37 -4.1228 2.00000
38 -3.7999 2.00000
39 -3.6361 2.00000
40 -3.6336 2.00000
41 -3.5925 2.00000
42 -3.5314 2.00000
43 -3.3292 2.00000
44 -3.2095 2.00000
45 -3.2061 2.00000
46 -3.1271 2.00000
47 -3.0767 2.00000
48 -2.8529 2.00000
49 -2.7924 2.00000
50 -2.7163 2.00000
51 -2.5725 2.00000
52 -2.3992 2.00000
53 -2.3190 2.00000
54 -2.2109 2.00000
55 -2.0475 2.00000
56 -1.9190 2.00000
57 -1.8698 2.00000
58 -1.6827 2.00000
59 -1.5687 2.00000
60 -1.4263 2.00000
61 -1.3632 2.00000
62 -1.1452 2.00000
63 -0.9615 2.00000
64 -0.8760 2.00000
65 -0.7299 2.00000
66 -0.5710 2.00000
67 -0.1516 2.00000
68 0.0377 2.00000
69 0.3332 2.00085
70 0.4495 2.01022
71 0.6713 2.05466
72 1.1023 -0.06796
73 1.6723 -0.00000
74 1.6925 -0.00000
75 1.8521 -0.00000
76 1.9511 -0.00000
77 2.0758 -0.00000
78 2.2008 -0.00000
79 2.3479 -0.00000
80 2.4453 -0.00000
81 2.7733 -0.00000
82 2.9112 -0.00000
83 2.9432 -0.00000
84 3.0908 -0.00000
85 3.2149 -0.00000
86 3.4798 -0.00000
87 3.5492 -0.00000
88 3.5797 -0.00000
89 3.6823 -0.00000
90 3.6952 -0.00000
91 3.8480 -0.00000
92 3.9515 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.0598 2.00000
2 -20.1846 2.00000
3 -20.1755 2.00000
4 -19.9107 2.00000
5 -19.4539 2.00000
6 -19.4416 2.00000
7 -10.5944 2.00000
8 -10.4950 2.00000
9 -10.2009 2.00000
10 -9.9605 2.00000
11 -9.6314 2.00000
12 -9.3494 2.00000
13 -9.0168 2.00000
14 -8.6961 2.00000
15 -8.6060 2.00000
16 -8.0003 2.00000
17 -7.9925 2.00000
18 -7.9832 2.00000
19 -7.8570 2.00000
20 -7.3962 2.00000
21 -7.2235 2.00000
22 -7.1169 2.00000
23 -6.9483 2.00000
24 -6.7354 2.00000
25 -6.5635 2.00000
26 -6.3588 2.00000
27 -6.1228 2.00000
28 -6.1075 2.00000
29 -5.7981 2.00000
30 -5.5671 2.00000
31 -5.3129 2.00000
32 -4.9777 2.00000
33 -4.8127 2.00000
34 -4.3284 2.00000
35 -4.2478 2.00000
36 -4.0185 2.00000
37 -4.0010 2.00000
38 -3.7972 2.00000
39 -3.7301 2.00000
40 -3.5367 2.00000
41 -3.5199 2.00000
42 -3.4524 2.00000
43 -3.4181 2.00000
44 -3.3493 2.00000
45 -3.3176 2.00000
46 -3.1129 2.00000
47 -2.9680 2.00000
48 -2.8420 2.00000
49 -2.7198 2.00000
50 -2.6950 2.00000
51 -2.6713 2.00000
52 -2.4698 2.00000
53 -2.4247 2.00000
54 -2.3659 2.00000
55 -2.2320 2.00000
56 -2.0666 2.00000
57 -1.9293 2.00000
58 -1.7652 2.00000
59 -1.7497 2.00000
60 -1.7423 2.00000
61 -1.5353 2.00000
62 -1.4297 2.00000
63 -1.3360 2.00000
64 -1.3087 2.00000
65 -1.0528 2.00000
66 -0.8615 2.00000
67 -0.8107 2.00000
68 -0.7625 2.00000
69 -0.4453 2.00000
70 -0.0836 2.00000
71 0.1174 2.00000
72 1.8257 -0.00000
73 1.9043 -0.00000
74 1.9269 -0.00000
75 2.0688 -0.00000
76 2.3200 -0.00000
77 2.6032 -0.00000
78 2.7485 -0.00000
79 2.9530 -0.00000
80 2.9975 -0.00000
81 3.2854 -0.00000
82 3.3552 -0.00000
83 3.5047 -0.00000
84 3.5968 -0.00000
85 3.6707 -0.00000
86 3.7369 -0.00000
87 3.8998 -0.00000
88 4.0104 -0.00000
89 4.1954 -0.00000
90 4.2467 -0.00000
91 4.3123 -0.00000
92 4.3647 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.0597 2.00000
2 -20.3069 2.00000
3 -19.9102 2.00000
4 -19.8051 2.00000
5 -19.8026 2.00000
6 -19.3501 2.00000
7 -10.6120 2.00000
8 -10.2297 2.00000
9 -9.7683 2.00000
10 -9.3108 2.00000
11 -9.1256 2.00000
12 -8.9698 2.00000
13 -8.9125 2.00000
14 -8.8808 2.00000
15 -8.8228 2.00000
16 -8.7182 2.00000
17 -8.6190 2.00000
18 -8.4021 2.00000
19 -8.0149 2.00000
20 -7.9707 2.00000
21 -7.7161 2.00000
22 -7.2324 2.00000
23 -6.9589 2.00000
24 -6.8672 2.00000
25 -6.5180 2.00000
26 -6.3026 2.00000
27 -6.0383 2.00000
28 -5.9690 2.00000
29 -5.7616 2.00000
30 -5.5003 2.00000
31 -5.4575 2.00000
32 -5.4420 2.00000
33 -5.2229 2.00000
34 -4.9500 2.00000
35 -4.5823 2.00000
36 -4.3132 2.00000
37 -4.1954 2.00000
38 -4.1782 2.00000
39 -4.1431 2.00000
40 -3.9066 2.00000
41 -3.7266 2.00000
42 -3.4795 2.00000
43 -3.4319 2.00000
44 -3.3598 2.00000
45 -3.1625 2.00000
46 -3.1417 2.00000
47 -2.9920 2.00000
48 -2.8137 2.00000
49 -2.6139 2.00000
50 -2.5315 2.00000
51 -2.4040 2.00000
52 -2.1682 2.00000
53 -1.9961 2.00000
54 -1.8371 2.00000
55 -1.6236 2.00000
56 -1.5430 2.00000
57 -1.4835 2.00000
58 -1.4220 2.00000
59 -1.2811 2.00000
60 -1.1407 2.00000
61 -1.0499 2.00000
62 -0.9021 2.00000
63 -0.8233 2.00000
64 -0.6797 2.00000
65 -0.5649 2.00000
66 -0.4433 2.00000
67 -0.3717 2.00000
68 -0.3198 2.00000
69 -0.1365 2.00000
70 0.0660 2.00000
71 0.3390 2.00098
72 1.4610 -0.00028
73 1.9123 -0.00000
74 2.3748 -0.00000
75 2.4540 -0.00000
76 2.5796 -0.00000
77 2.6631 -0.00000
78 2.6847 -0.00000
79 2.8063 -0.00000
80 2.8615 -0.00000
81 2.9637 -0.00000
82 2.9953 -0.00000
83 3.1039 -0.00000
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85 3.5389 -0.00000
86 3.5929 -0.00000
87 3.7786 -0.00000
88 3.8787 -0.00000
89 3.9057 -0.00000
90 4.0246 -0.00000
91 4.0833 -0.00000
92 4.2778 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.0593 2.00000
2 -20.1607 2.00000
3 -20.1516 2.00000
4 -19.9099 2.00000
5 -19.4814 2.00000
6 -19.4691 2.00000
7 -10.2137 2.00000
8 -10.0508 2.00000
9 -9.8847 2.00000
10 -9.5947 2.00000
11 -9.4184 2.00000
12 -9.1488 2.00000
13 -8.9754 2.00000
14 -8.8395 2.00000
15 -8.7651 2.00000
16 -8.6409 2.00000
17 -8.5884 2.00000
18 -8.5322 2.00000
19 -8.4857 2.00000
20 -8.0506 2.00000
21 -8.0439 2.00000
22 -7.4818 2.00000
23 -6.8729 2.00000
24 -6.8509 2.00000
25 -6.1028 2.00000
26 -5.7949 2.00000
27 -5.6767 2.00000
28 -5.5168 2.00000
29 -5.3595 2.00000
30 -5.1909 2.00000
31 -5.1366 2.00000
32 -5.0071 2.00000
33 -4.9625 2.00000
34 -4.6514 2.00000
35 -4.5302 2.00000
36 -4.2515 2.00000
37 -4.1780 2.00000
38 -3.9956 2.00000
39 -3.8298 2.00000
40 -3.8172 2.00000
41 -3.7585 2.00000
42 -3.6992 2.00000
43 -3.5874 2.00000
44 -3.3407 2.00000
45 -3.2283 2.00000
46 -3.1289 2.00000
47 -3.0458 2.00000
48 -3.0033 2.00000
49 -2.8783 2.00000
50 -2.7425 2.00000
51 -2.6696 2.00000
52 -2.5240 2.00000
53 -2.4546 2.00000
54 -2.3134 2.00000
55 -2.2472 2.00000
56 -2.0989 2.00000
57 -1.8915 2.00000
58 -1.7430 2.00000
59 -1.5703 2.00000
60 -1.3810 2.00000
61 -1.2855 2.00000
62 -1.2195 2.00000
63 -1.0667 2.00000
64 -0.9920 2.00000
65 -0.8447 2.00000
66 -0.7442 2.00000
67 -0.5656 2.00000
68 -0.4611 2.00000
69 -0.3154 2.00000
70 -0.1080 2.00000
71 0.3053 2.00042
72 2.3420 -0.00000
73 2.4110 -0.00000
74 2.6883 -0.00000
75 2.7720 -0.00000
76 2.8442 -0.00000
77 2.8881 -0.00000
78 3.0216 -0.00000
79 3.1785 -0.00000
80 3.2459 -0.00000
81 3.4281 -0.00000
82 3.5387 -0.00000
83 3.8123 -0.00000
84 3.8563 -0.00000
85 3.9150 -0.00000
86 4.0017 -0.00000
87 4.1359 -0.00000
88 4.2498 -0.00000
89 4.2846 -0.00000
90 4.3608 -0.00000
91 4.4209 -0.00000
92 4.5815 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.015 26.532 0.001 0.001 0.000 0.001 0.002 0.000
26.532 37.027 0.001 0.002 0.000 0.002 0.003 0.000
0.001 0.001 4.269 -0.000 0.000 7.960 -0.000 0.000
0.001 0.002 -0.000 4.269 0.000 -0.000 7.960 0.000
0.000 0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.000 0.000 14.852 -0.001 0.000
0.002 0.003 -0.000 7.960 0.000 -0.001 14.851 0.000
0.000 0.000 0.000 0.000 7.960 0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.648 -2.129 0.025 0.012 0.014 -0.008 -0.002 -0.005
-2.129 0.915 -0.021 -0.024 -0.008 0.006 0.004 0.003
0.025 -0.021 3.032 -0.015 -0.014 -0.682 0.006 0.005
0.012 -0.024 -0.015 2.938 0.001 0.006 -0.663 -0.000
0.014 -0.008 -0.014 0.001 2.931 0.005 -0.000 -0.653
-0.008 0.006 -0.682 0.006 0.005 0.162 -0.002 -0.002
-0.002 0.004 0.006 -0.663 -0.000 -0.002 0.157 0.000
-0.005 0.003 0.005 -0.000 -0.653 -0.002 0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12215.87543-14815.45728 12272.11844 -93.61075 30.44428 22.53719
Hartree 13680.29454-12569.85892 13609.16725 -21.58507 -4.24373 15.37451
E(xc) -516.37536 -516.61955 -515.89956 -0.26170 0.19606 0.09451
Local -27671.17066 25617.44893-27640.20238 104.00423 -12.03286 -34.66480
n-local 758.07373 759.16507 756.01405 -1.72282 -0.96693 -0.46177
augment -98.30465 -97.48669 -97.85056 0.77253 -0.82086 0.12001
Kinetic 1583.14231 1568.98203 1560.76216 14.50681 -12.35869 -4.76480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9700020 -2.3917450 -4.4559297 2.1032210 0.2172727 -1.7651575
in kB 4.5248408 -3.6438580 -6.7886730 3.2042874 0.3310181 -2.6892428
external PRESSURE = -1.9692300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.525E+00 0.811E+02 0.232E+01 -.492E+00 -.813E+02 -.276E+01 -.799E-01 0.639E-01 0.482E+00 -.205E-03 0.668E-03 -.294E-03
-.275E+00 -.393E+01 0.132E+01 0.183E+00 0.422E+01 -.106E+01 0.339E-01 -.406E+00 -.339E+00 -.233E-03 -.810E-03 0.377E-03
0.886E-01 0.811E+02 -.333E+01 -.214E-01 -.814E+02 0.355E+01 -.611E-01 0.377E+00 -.194E+00 -.951E-04 0.477E-03 -.179E-03
0.824E-01 -.508E+01 0.124E+01 0.776E-02 0.505E+01 -.923E+00 -.715E-01 0.165E+00 -.359E+00 0.160E-03 -.686E-03 0.357E-03
0.776E+01 -.269E+03 -.274E+00 -.994E+01 0.270E+03 -.240E+01 0.209E+01 -.104E+00 0.196E+01 0.762E-03 0.803E-03 0.213E-02
0.978E+01 -.280E+03 -.496E+02 -.849E+01 0.282E+03 0.478E+02 -.159E+01 -.182E+01 0.167E+01 -.170E-02 0.185E-02 -.516E-03
0.233E+01 -.185E+03 0.198E+01 -.192E+01 0.185E+03 -.141E+01 -.371E+00 -.102E+00 -.281E+00 0.708E-03 -.123E-02 0.473E-03
0.233E+01 -.188E+03 0.914E+00 -.253E+01 0.187E+03 0.191E+00 -.160E+00 0.881E+00 -.105E+01 0.457E-04 -.741E-03 -.397E-03
-.150E+00 -.935E+02 -.168E+01 0.640E-01 0.938E+02 0.118E+01 0.995E-01 -.150E+00 0.351E+00 0.188E-03 -.199E-02 0.162E-03
0.236E+01 0.179E+03 0.504E+02 -.233E+01 -.178E+03 -.519E+02 -.475E-01 -.149E+01 0.153E+01 -.222E-05 0.675E-03 0.325E-03
0.104E+00 -.965E+02 -.588E+00 -.161E+00 0.965E+02 0.549E+00 -.704E-01 0.951E-01 0.260E+00 0.284E-03 -.142E-02 -.795E-03
0.215E+01 0.181E+03 -.504E+02 -.216E+01 -.179E+03 0.520E+02 -.433E-02 -.147E+01 -.166E+01 -.108E-03 0.464E-03 -.178E-04
-.111E+00 0.808E+02 0.290E+01 0.120E+00 -.810E+02 -.317E+01 0.252E-01 0.160E+00 0.268E+00 0.200E-03 0.868E-03 -.121E-03
0.335E+00 -.452E+01 -.415E+00 -.232E+00 0.469E+01 0.271E+00 -.615E-01 -.300E+00 0.122E+00 0.200E-03 -.246E-03 0.222E-03
0.322E+00 0.788E+02 -.318E+01 -.339E+00 -.792E+02 0.341E+01 0.388E-03 0.331E+00 -.235E+00 0.743E-04 0.882E-03 -.681E-05
0.102E-01 -.613E+01 0.130E+01 -.106E+00 0.619E+01 -.922E+00 0.399E-01 -.109E+00 -.395E+00 -.195E-03 -.407E-03 -.163E-03
-.262E+02 -.270E+03 0.220E+02 0.249E+02 0.271E+03 -.215E+02 0.127E+01 -.712E+00 -.630E+00 -.988E-03 0.238E-02 0.490E-03
0.857E+00 -.236E+03 0.427E+02 -.133E+01 0.235E+03 -.437E+02 0.603E+00 0.142E+01 0.113E+01 0.146E-02 0.283E-02 0.178E-03
-.202E+01 -.189E+03 0.182E+00 0.220E+01 0.190E+03 -.136E+00 -.268E+00 -.404E-01 0.101E+00 -.674E-03 -.245E-02 -.435E-03
-.270E+01 -.193E+03 -.906E+00 0.229E+01 0.193E+03 0.876E+00 0.595E+00 -.119E+00 0.143E+00 -.234E-03 -.222E-02 -.656E-03
-.429E+00 -.963E+02 0.175E+00 0.465E+00 0.964E+02 -.275E+00 -.965E-01 -.164E+00 0.262E-01 -.247E-03 -.214E-02 -.320E-04
0.226E+01 0.179E+03 0.502E+02 -.226E+01 -.178E+03 -.518E+02 0.237E-01 -.143E+01 0.165E+01 0.709E-04 0.588E-03 0.143E-03
-.346E+00 -.979E+02 -.175E+01 0.464E+00 0.980E+02 0.137E+01 -.483E-01 -.310E+00 0.306E+00 -.400E-03 -.211E-02 0.441E-03
0.233E+01 0.178E+03 -.500E+02 -.232E+01 -.176E+03 0.518E+02 -.767E-02 -.135E+01 -.172E+01 0.160E-03 0.811E-03 0.151E-04
-.416E+02 -.564E+03 -.452E+02 0.756E+02 0.566E+03 0.598E+02 -.344E+02 -.253E+01 -.148E+02 0.101E-01 -.124E-02 -.958E-02
-.255E+02 0.605E+03 0.508E+02 0.489E+02 -.626E+03 -.577E+02 -.233E+02 0.212E+02 0.682E+01 0.175E-02 0.698E-03 -.247E-02
-.259E+02 0.605E+03 -.504E+02 0.493E+02 -.626E+03 0.570E+02 -.234E+02 0.211E+02 -.657E+01 0.107E-02 0.754E-04 0.234E-02
-.259E+02 0.605E+03 0.508E+02 0.495E+02 -.625E+03 -.576E+02 -.235E+02 0.209E+02 0.673E+01 0.146E-02 0.511E-03 -.260E-02
-.257E+02 0.602E+03 -.509E+02 0.491E+02 -.622E+03 0.575E+02 -.234E+02 0.208E+02 -.665E+01 0.187E-02 0.121E-02 0.274E-02
0.262E+02 -.596E+03 0.766E+02 -.354E+02 0.605E+03 -.117E+03 0.954E+01 -.909E+01 0.410E+02 0.269E-01 0.235E-01 -.147E-02
-.240E+02 -.179E+03 -.149E+02 0.274E+02 0.178E+03 0.154E+02 -.290E+01 0.136E+01 -.513E+00 0.693E-03 0.695E-02 0.153E-02
0.413E+02 0.104E+03 -.316E+02 -.466E+02 -.105E+03 0.363E+02 0.529E+01 0.660E+00 -.475E+01 0.158E-03 -.259E-04 -.158E-03
0.413E+02 0.104E+03 0.315E+02 -.466E+02 -.105E+03 -.363E+02 0.528E+01 0.664E+00 0.474E+01 -.279E-04 -.715E-04 0.126E-05
0.415E+02 0.105E+03 -.314E+02 -.469E+02 -.105E+03 0.362E+02 0.531E+01 0.719E+00 -.474E+01 -.223E-04 -.878E-04 -.581E-04
0.413E+02 0.104E+03 0.312E+02 -.466E+02 -.105E+03 -.359E+02 0.528E+01 0.729E+00 0.472E+01 -.811E-04 -.564E-04 -.508E-04
0.625E+02 -.141E+03 -.101E+02 -.685E+02 0.145E+03 0.108E+02 0.633E+01 -.482E+01 -.698E+00 -.976E-03 0.299E-02 -.142E-03
-.984E+00 -.144E+03 -.616E+02 0.847E+00 0.149E+03 0.670E+02 -.249E+00 -.516E+01 -.593E+01 0.319E-03 0.179E-02 -.599E-03
0.602E+01 -.925E+02 0.152E+02 -.609E+01 0.941E+02 -.167E+02 0.224E+00 -.182E+01 0.201E+01 -.115E-03 0.157E-02 -.961E-04
-----------------------------------------------------------------------------------------------
0.920E+02 -.582E+02 -.245E+02 -.515E-13 -.142E-12 0.107E-12 -.920E+02 0.581E+02 0.246E+02 0.423E-01 0.347E-01 -.890E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27733 6.21583 1.94625 -0.046306 -0.111032 0.037623
1.26992 8.14772 0.61932 -0.057292 -0.117577 -0.082779
3.18874 6.20368 3.33857 0.006997 0.013461 0.020556
3.18348 8.14661 4.67552 0.019833 0.139227 -0.039988
1.26610 13.81883 2.01063 -0.097286 0.367177 -0.707363
3.17918 13.96535 3.53623 -0.294760 0.113602 -0.139470
1.19829 11.91592 0.60428 0.042510 0.139605 0.289905
3.15455 11.96312 4.72216 -0.352865 -0.197955 0.057107
1.24150 10.02841 1.99359 0.014501 0.154005 -0.147103
1.30329 4.23722 0.62662 -0.021018 -0.039372 -0.015413
3.19374 10.07492 3.28896 -0.126201 0.080719 0.219787
3.21796 4.22371 4.66400 -0.012563 0.020634 -0.014368
5.10316 6.21603 1.95144 0.035998 -0.020632 -0.007931
5.09170 8.16257 0.62368 0.041847 -0.133622 -0.022709
7.02298 6.23942 3.34003 -0.015969 -0.035132 -0.010527
7.01001 8.18113 4.68978 -0.054711 -0.052281 -0.022555
4.93654 13.87415 1.96442 -0.037401 -0.063258 -0.204185
6.91057 14.07681 3.28490 0.133098 0.089257 0.141451
5.09641 11.98512 0.58511 -0.086899 0.257726 0.145810
6.96222 12.08284 4.62083 0.187486 0.223472 0.111257
5.11344 10.09337 1.95764 -0.059580 -0.144427 -0.075107
5.13418 4.23390 0.62385 0.020451 0.016849 0.003689
6.99501 10.12447 3.34438 0.070578 -0.237263 -0.073741
7.05078 4.24781 4.66036 0.001070 -0.001263 0.007818
7.01318 15.47425 4.23328 -0.277991 -0.056126 -0.195217
1.37436 2.92512 1.69365 0.035085 -0.028310 -0.015566
3.29161 2.91913 3.58812 0.026991 -0.013855 0.020542
5.21072 2.92386 1.69382 0.038840 -0.011796 -0.026905
7.12328 2.94073 3.58657 0.044195 0.007335 0.027520
3.14361 16.52601 1.63247 0.391756 0.295551 0.659539
3.50094 15.27951 2.05528 0.517120 0.117075 0.042635
0.61893 2.86263 2.35165 -0.031034 -0.009190 0.029510
2.53547 2.85592 2.93027 -0.029487 -0.012799 -0.022743
4.45378 2.85323 2.34883 -0.034819 -0.007288 0.025833
6.36667 2.86846 2.93059 -0.033113 0.000345 -0.026064
6.21944 16.04618 4.30007 0.275373 -0.352341 -0.033659
3.17476 17.15489 2.39246 -0.384066 -0.187103 -0.478196
1.18370 14.87055 0.88360 0.149631 -0.203416 0.521007
-----------------------------------------------------------------------------------
total drift: -0.038309 -0.008228 0.029334
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.8775875363 eV
energy without entropy= -204.8864975490 energy(sigma->0) = -204.88055754
d Force = 0.3826987E-02[ 0.141E-03, 0.751E-02] d Energy = 0.3785901E-02 0.411E-04
d Force = 0.2385781E+01[ 0.238E+01, 0.239E+01] d Ewald = 0.2385811E+01-0.298E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3205792E-01 (-0.4332199E+00)
number of electron 142.0000039 magnetization
augmentation part -1.4471768 magnetization
free energy = -0.204909641399E+03 energy without entropy= -0.204918677788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1196552E-01 (-0.1331919E-01)
number of electron 142.0000039 magnetization
augmentation part -1.4458828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8412
0.8412
free energy = -0.204921606924E+03 energy without entropy= -0.204930652020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.5323684E-03 (-0.2423151E-03)
number of electron 142.0000039 magnetization
augmentation part -1.4445661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
1.0737 1.7933
free energy = -0.204921074555E+03 energy without entropy= -0.204930119128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1407808E-03 (-0.1554276E-03)
number of electron 142.0000039 magnetization
augmentation part -1.4455131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
2.0630 0.9759 0.9759
free energy = -0.204920933774E+03 energy without entropy= -0.204929961516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6558954E-04 (-0.5881951E-04)
number of electron 142.0000039 magnetization
augmentation part -1.4456612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
2.3209 1.0948 1.0948 0.8523
free energy = -0.204920999364E+03 energy without entropy= -0.204930023730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1056661E-04 (-0.6555453E-05)
number of electron 142.0000039 magnetization
augmentation part -1.4449251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.3472 0.9435 0.9435 1.1651 1.1651
free energy = -0.204921009930E+03 energy without entropy= -0.204930036177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.4406769E-05 (-0.7688622E-06)
number of electron 142.0000039 magnetization
augmentation part -1.4449251 magnetization
free energy = -0.204921014337E+03 energy without entropy= -0.204930041397E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3095 2 -88.3174 3 -88.3373 4 -88.3772 5 -88.3214
6 -88.2008 7 -88.2028 8 -88.5251 9 -88.2602 10 -88.7173
11 -88.3720 12 -88.7372 13 -88.3170 14 -88.3220 15 -88.3392
16 -88.3608 17 -88.0810 18 -88.9749 19 -88.2848 20 -88.2500
21 -88.3242 22 -88.7350 23 -88.3542 24 -88.7343 25 -75.7333
26 -75.5838 27 -75.6052 28 -75.6043 29 -75.5974 30 -76.5676
31 -33.1579 32 -38.9123 33 -38.9233 34 -38.9333 35 -38.9135
36 -39.9079 37 -40.4725 38 -35.6382
E-fermi : 0.8926 XC(G=0): -5.6977 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0994 2.00000
2 -20.3263 2.00000
3 -19.9507 2.00000
4 -19.7958 2.00000
5 -19.7933 2.00000
6 -19.2969 2.00000
7 -11.0580 2.00000
8 -10.5879 2.00000
9 -10.0087 2.00000
10 -9.3762 2.00000
11 -9.0645 2.00000
12 -9.0042 2.00000
13 -8.9115 2.00000
14 -8.7449 2.00000
15 -8.6234 2.00000
16 -8.4273 2.00000
17 -8.2527 2.00000
18 -8.1016 2.00000
19 -7.7991 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
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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 51.43467 51.43467 51.43467
Ewald 12205.77684-14803.69510 12264.94980 -96.68556 31.40312 19.41116
Hartree 13674.08666-12562.96152 13603.69920 -22.52483 -4.26398 14.59758
E(xc) -516.40851 -516.67075 -515.94196 -0.27133 0.19676 0.07831
Local -27655.30533 25599.32413-27627.78167 107.49811 -12.78810 -31.44575
n-local 757.84426 759.52360 756.05640 -1.77565 -0.94849 -0.41615
augment -98.26893 -97.48555 -97.82189 0.80282 -0.83267 0.15256
Kinetic 1583.59655 1568.67062 1561.12151 15.05255 -12.45560 -4.09113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.7562067 -1.8598974 -4.2839429 2.0961088 0.3110412 -1.7134256
in kB 4.1991205 -2.8335804 -6.5266487 3.1934519 0.4738758 -2.6104285
external PRESSURE = -1.7203695 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.926E+02 -.578E+02 -.249E+02 0.364E-13 0.114E-12 -.924E-13 -.927E+02 0.577E+02 0.250E+02 0.347E-01 0.717E-01 0.581E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27631 6.21338 1.94637 -0.037765 -0.098977 0.042942
1.26843 8.14370 0.61800 -0.044672 -0.091164 -0.076517
3.18865 6.20326 3.33833 0.009589 0.027428 0.018582
3.18378 8.14787 4.67595 0.011194 0.114595 -0.037557
1.26874 13.82220 2.00584 -0.166985 0.263292 -0.570558
3.16745 13.97069 3.53131 -0.239772 0.095139 -0.123664
1.20069 11.91687 0.61067 -0.003719 0.115525 0.229973
3.14852 11.96699 4.71691 -0.303608 -0.183476 0.102326
1.24159 10.02565 1.99269 0.025149 0.132754 -0.135800
1.30287 4.23642 0.62668 -0.016455 -0.030577 -0.030431
3.19265 10.07620 3.29138 -0.127570 0.062063 0.175271
3.21763 4.22340 4.66411 -0.005178 0.034991 -0.002739
5.10391 6.21573 1.95119 0.025425 -0.032348 0.002322
5.09254 8.16027 0.62353 0.023363 -0.129743 -0.035690
7.02285 6.23912 3.34018 -0.019991 -0.040851 -0.009194
7.00884 8.18068 4.68871 -0.044813 -0.068306 -0.015783
4.93339 13.87202 1.96212 0.019121 -0.050814 -0.143156
6.91488 14.07547 3.28535 0.062515 -0.089656 0.011731
5.09024 11.98506 0.58590 -0.069592 0.230037 0.086974
6.96217 12.08069 4.62410 0.186776 0.215598 0.109154
5.11164 10.08928 1.95606 -0.065696 -0.104304 -0.052581
5.13455 4.23394 0.62398 0.016320 0.026169 -0.008417
6.99439 10.12029 3.34287 0.067930 -0.179012 -0.067558
7.05088 4.24792 4.66027 -0.001696 0.013374 0.022507
7.01176 15.46813 4.22569 -0.243680 0.101875 -0.084027
1.37530 2.92469 1.69295 -0.024720 -0.050416 0.052346
3.29227 2.91891 3.58895 -0.026449 -0.030218 -0.044151
5.21164 2.92379 1.69292 -0.025312 -0.031849 0.050191
7.12434 2.94111 3.58763 -0.025627 -0.019720 -0.057176
3.16407 16.53539 1.63863 0.364721 0.278121 0.569299
3.51942 15.29159 2.06451 0.526455 0.106279 0.038629
0.61821 2.86255 2.35241 0.024237 -0.005012 -0.014767
2.53470 2.85557 2.92957 0.021852 -0.007400 0.019716
4.45290 2.85294 2.34965 0.027879 0.000631 -0.026256
6.36580 2.86852 2.92987 0.032681 0.007945 0.027498
6.22068 16.04180 4.30050 0.261963 -0.351372 -0.037090
3.16954 17.16700 2.39412 -0.379950 -0.153117 -0.404513
1.17335 14.86038 0.88328 0.166083 -0.077484 0.418165
-----------------------------------------------------------------------------------
total drift: -0.016922 -0.018430 0.035518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.9210143372 eV
energy without entropy= -204.9300413968 energy(sigma->0) = -204.92402336
d Force = 0.4345243E-01[ 0.388E-01, 0.481E-01] d Energy = 0.4342680E-01 0.256E-04
d Force = 0.5505258E+01[ 0.553E+01, 0.548E+01] d Ewald = 0.5505035E+01 0.223E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.043427 1 .order -0.043452 -0.048092 -0.038813
(g-gl).g = 0.161E+00 g.g = 0.177E+00 gl.gl = 0.381E+00
g(Force) = 0.177E+00 g(Stress)= 0.000E+00 ortho = 0.174E-02
gamma = 0.42223
trial = 0.27044
opt step = 1.08177 (harmonic = 1.40159) maximal distance =0.08184064
next E = -205.002209 (d E = -0.12462)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3364343E-01 (-0.3904454E+01)
number of electron 142.0000053 magnetization
augmentation part -1.4461966 magnetization
free energy = -0.204887366502E+03 energy without entropy= -0.204895369887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1157608E+00 (-0.1293927E+00)
number of electron 142.0000054 magnetization
augmentation part -1.4425966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
0.8060
free energy = -0.205003127260E+03 energy without entropy= -0.205011460729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.5291018E-02 (-0.2351047E-02)
number of electron 142.0000054 magnetization
augmentation part -1.4377903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
1.0686 1.7746
free energy = -0.204997836242E+03 energy without entropy= -0.205006140923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1896903E-02 (-0.2692522E-02)
number of electron 142.0000054 magnetization
augmentation part -1.4455881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
1.9188 0.9900 0.7347
free energy = -0.204995939339E+03 energy without entropy= -0.205004370658E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.7671908E-04 (-0.5888978E-03)
number of electron 142.0000054 magnetization
augmentation part -1.4464414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
2.2824 1.0083 1.0083 0.8737
free energy = -0.204996016058E+03 energy without entropy= -0.205004553619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2796582E-04 (-0.2540219E-03)
number of electron 142.0000054 magnetization
augmentation part -1.4420152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.2486 0.9606 0.9606 1.0095 1.0095
free energy = -0.204996044024E+03 energy without entropy= -0.205004659055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.9947167E-05 (-0.2619153E-04)
number of electron 142.0000054 magnetization
augmentation part -1.4419931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
2.5042 1.0295 1.0295 1.2422 1.2422 0.8229
free energy = -0.204996053971E+03 energy without entropy= -0.205004669279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.3139469E-04 (-0.8474251E-05)
number of electron 142.0000054 magnetization
augmentation part -1.4425319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.6063 1.4205 1.4205 0.9677 0.9677 0.8808 0.8808
free energy = -0.204996085365E+03 energy without entropy= -0.205004701258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2132912E-04 (-0.1533895E-05)
number of electron 142.0000054 magnetization
augmentation part -1.4423732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.6003 1.7826 0.9891 0.9891 1.2347 1.2347 1.0413 0.8407
free energy = -0.204996106695E+03 energy without entropy= -0.205004729460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.3210920E-04 (-0.1930805E-05)
number of electron 142.0000054 magnetization
augmentation part -1.4420772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
2.6640 1.9551 0.9669 0.9669 1.3862 1.3862 0.8138 0.9752 0.9752
free energy = -0.204996138804E+03 energy without entropy= -0.205004767086E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.2300603E-04 (-0.3452191E-06)
number of electron 142.0000054 magnetization
augmentation part -1.4420781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.8454 2.7020 1.6329 0.9734 0.9734 1.0549 1.0549 1.1576 0.8854 0.8854
free energy = -0.204996161810E+03 energy without entropy= -0.205004790161E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.2111693E-04 (-0.3643444E-06)
number of electron 142.0000054 magnetization
augmentation part -1.4421572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
3.6520 2.5727 1.4947 0.9865 0.9865 1.1484 1.1484 1.2862 0.9483 0.9483
0.8120
free energy = -0.204996182927E+03 energy without entropy= -0.205004811097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1435633E-04 (-0.1768608E-06)
number of electron 142.0000054 magnetization
augmentation part -1.4422029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
3.8102 2.5187 1.6253 1.6253 0.9863 0.9863 1.1092 1.1092 1.0590 1.0590
0.8439 0.9491
free energy = -0.204996197283E+03 energy without entropy= -0.205004826820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1050500E-04 (-0.5964293E-07)
number of electron 142.0000054 magnetization
augmentation part -1.4422178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
5.4045 2.6531 2.3053 1.4478 1.4478 0.9870 0.9870 1.1848 1.1848 1.0417
0.9588 0.9588 0.8301
free energy = -0.204996207788E+03 energy without entropy= -0.205004837841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.1053428E-04 (-0.7562011E-07)
number of electron 142.0000054 magnetization
augmentation part -1.4422168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
6.0927 2.7942 2.4225 1.5549 1.5549 0.9842 0.9842 1.1300 1.1300 1.0880
1.0880 1.0125 0.8360 0.8984
free energy = -0.204996218322E+03 energy without entropy= -0.205004848711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3349305E-05 (-0.4219315E-07)
number of electron 142.0000054 magnetization
augmentation part -1.4422168 magnetization
free energy = -0.204996221672E+03 energy without entropy= -0.205004852167E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.2828 2 -88.2870 3 -88.3141 4 -88.3464 5 -88.2320
6 -88.1609 7 -88.1484 8 -88.4952 9 -88.2183 10 -88.6900
11 -88.3335 12 -88.7147 13 -88.2894 14 -88.2939 15 -88.3096
16 -88.3282 17 -88.0387 18 -88.9060 19 -88.2489 20 -88.1970
21 -88.2942 22 -88.7069 23 -88.3158 24 -88.7039 25 -75.7956
26 -75.5738 27 -75.5959 28 -75.5926 29 -75.5847 30 -76.6671
31 -33.1237 32 -38.8368 33 -38.8505 34 -38.8469 35 -38.8229
36 -39.9887 37 -40.5650 38 -35.7401
E-fermi : 0.9290 XC(G=0): -5.6953 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.1972 2.00000
2 -20.2890 2.00000
3 -20.0737 2.00000
4 -19.7600 2.00000
5 -19.7573 2.00000
6 -19.2635 2.00000
7 -11.0185 2.00000
8 -10.5574 2.00000
9 -9.9880 2.00000
10 -9.3963 2.00000
11 -9.0817 2.00000
12 -8.9780 2.00000
13 -8.9407 2.00000
14 -8.7739 2.00000
15 -8.5921 2.00000
16 -8.4281 2.00000
17 -8.2313 2.00000
18 -8.0853 2.00000
19 -7.7833 2.00000
20 -7.6961 2.00000
21 -7.4097 2.00000
22 -7.2957 2.00000
23 -6.9581 2.00000
24 -6.7340 2.00000
25 -6.4173 2.00000
26 -6.2086 2.00000
27 -6.1889 2.00000
28 -5.9667 2.00000
29 -5.6408 2.00000
30 -5.5160 2.00000
31 -5.2726 2.00000
32 -5.1944 2.00000
33 -4.9307 2.00000
34 -4.9170 2.00000
35 -4.5320 2.00000
36 -4.2246 2.00000
37 -4.1724 2.00000
38 -3.8214 2.00000
39 -3.6318 2.00000
40 -3.6171 2.00000
41 -3.6147 2.00000
42 -3.5899 2.00000
43 -3.3273 2.00000
44 -3.1893 2.00000
45 -3.1873 2.00000
46 -3.1048 2.00000
47 -3.0607 2.00000
48 -2.8113 2.00000
49 -2.7551 2.00000
50 -2.7128 2.00000
51 -2.5399 2.00000
52 -2.3593 2.00000
53 -2.2802 2.00000
54 -2.1888 2.00000
55 -2.0152 2.00000
56 -1.8590 2.00000
57 -1.8331 2.00000
58 -1.6227 2.00000
59 -1.5441 2.00000
60 -1.3698 2.00000
61 -1.3134 2.00000
62 -1.1365 2.00000
63 -0.9267 2.00000
64 -0.8313 2.00000
65 -0.7055 2.00000
66 -0.5376 2.00000
67 -0.1005 2.00000
68 0.0538 2.00000
69 0.3956 2.00106
70 0.5168 2.01305
71 0.7312 2.04791
72 1.2082 -0.06386
73 1.7210 -0.00000
74 1.7410 -0.00000
75 1.8994 -0.00000
76 1.9999 -0.00000
77 2.1212 -0.00000
78 2.2442 -0.00000
79 2.3970 -0.00000
80 2.4876 -0.00000
81 2.8230 -0.00000
82 2.9568 -0.00000
83 2.9893 -0.00000
84 3.1368 -0.00000
85 3.2561 -0.00000
86 3.5351 -0.00000
87 3.5953 -0.00000
88 3.6139 -0.00000
89 3.6972 -0.00000
90 3.7264 -0.00000
91 3.9158 -0.00000
92 4.0137 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.1970 2.00000
2 -20.1341 2.00000
3 -20.1290 2.00000
4 -20.0735 2.00000
5 -19.4090 2.00000
6 -19.3965 2.00000
7 -10.5484 2.00000
8 -10.4464 2.00000
9 -10.1722 2.00000
10 -9.9130 2.00000
11 -9.6172 2.00000
12 -9.3438 2.00000
13 -9.0963 2.00000
14 -8.7297 2.00000
15 -8.6406 2.00000
16 -8.0523 2.00000
17 -7.9384 2.00000
18 -7.9283 2.00000
19 -7.8158 2.00000
20 -7.3720 2.00000
21 -7.1922 2.00000
22 -7.0959 2.00000
23 -6.8932 2.00000
24 -6.6869 2.00000
25 -6.5301 2.00000
26 -6.3108 2.00000
27 -6.0872 2.00000
28 -6.0805 2.00000
29 -5.7806 2.00000
30 -5.5377 2.00000
31 -5.3296 2.00000
32 -4.9768 2.00000
33 -4.8008 2.00000
34 -4.3882 2.00000
35 -4.2530 2.00000
36 -4.0024 2.00000
37 -3.9885 2.00000
38 -3.7979 2.00000
39 -3.7352 2.00000
40 -3.5729 2.00000
41 -3.5031 2.00000
42 -3.4818 2.00000
43 -3.4006 2.00000
44 -3.3175 2.00000
45 -3.2921 2.00000
46 -3.1041 2.00000
47 -2.9497 2.00000
48 -2.8074 2.00000
49 -2.6620 2.00000
50 -2.6455 2.00000
51 -2.6285 2.00000
52 -2.4429 2.00000
53 -2.3779 2.00000
54 -2.3464 2.00000
55 -2.1912 2.00000
56 -2.0139 2.00000
57 -1.8860 2.00000
58 -1.7198 2.00000
59 -1.7100 2.00000
60 -1.7051 2.00000
61 -1.4766 2.00000
62 -1.3887 2.00000
63 -1.2878 2.00000
64 -1.2582 2.00000
65 -0.9960 2.00000
66 -0.8250 2.00000
67 -0.7717 2.00000
68 -0.7333 2.00000
69 -0.3972 2.00000
70 -0.0589 2.00000
71 0.0997 2.00000
72 1.8633 -0.00000
73 1.9404 -0.00000
74 1.9918 -0.00000
75 2.1190 -0.00000
76 2.3974 -0.00000
77 2.6359 -0.00000
78 2.7836 -0.00000
79 2.9797 -0.00000
80 3.0467 -0.00000
81 3.3646 -0.00000
82 3.3931 -0.00000
83 3.5655 -0.00000
84 3.6425 -0.00000
85 3.7202 -0.00000
86 3.7924 -0.00000
87 3.9158 -0.00000
88 4.0313 -0.00000
89 4.2340 -0.00000
90 4.2900 -0.00000
91 4.3365 -0.00000
92 4.4143 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.1969 2.00000
2 -20.2571 2.00000
3 -20.0730 2.00000
4 -19.7580 2.00000
5 -19.7554 2.00000
6 -19.3073 2.00000
7 -10.5615 2.00000
8 -10.2037 2.00000
9 -9.7414 2.00000
10 -9.2920 2.00000
11 -9.1270 2.00000
12 -8.9984 2.00000
13 -8.8874 2.00000
14 -8.8485 2.00000
15 -8.8332 2.00000
16 -8.7561 2.00000
17 -8.5779 2.00000
18 -8.4092 2.00000
19 -8.0027 2.00000
20 -7.9302 2.00000
21 -7.6877 2.00000
22 -7.2222 2.00000
23 -6.9193 2.00000
24 -6.8367 2.00000
25 -6.4816 2.00000
26 -6.2481 2.00000
27 -5.9807 2.00000
28 -5.8951 2.00000
29 -5.7421 2.00000
30 -5.4659 2.00000
31 -5.4246 2.00000
32 -5.4032 2.00000
33 -5.2631 2.00000
34 -4.9394 2.00000
35 -4.5656 2.00000
36 -4.3227 2.00000
37 -4.2171 2.00000
38 -4.1629 2.00000
39 -4.1582 2.00000
40 -3.9188 2.00000
41 -3.7331 2.00000
42 -3.5351 2.00000
43 -3.4226 2.00000
44 -3.3818 2.00000
45 -3.1478 2.00000
46 -3.1229 2.00000
47 -2.9993 2.00000
48 -2.8117 2.00000
49 -2.5778 2.00000
50 -2.4916 2.00000
51 -2.3839 2.00000
52 -2.1469 2.00000
53 -1.9816 2.00000
54 -1.7982 2.00000
55 -1.5697 2.00000
56 -1.5124 2.00000
57 -1.4330 2.00000
58 -1.3874 2.00000
59 -1.2344 2.00000
60 -1.1017 2.00000
61 -0.9810 2.00000
62 -0.8582 2.00000
63 -0.7969 2.00000
64 -0.6310 2.00000
65 -0.5180 2.00000
66 -0.3945 2.00000
67 -0.3239 2.00000
68 -0.2778 2.00000
69 -0.0814 2.00000
70 0.1028 2.00000
71 0.3838 2.00079
72 1.5283 -0.00019
73 1.9559 -0.00000
74 2.4146 -0.00000
75 2.5172 -0.00000
76 2.6244 -0.00000
77 2.7149 -0.00000
78 2.7454 -0.00000
79 2.8503 -0.00000
80 2.8974 -0.00000
81 3.0049 -0.00000
82 3.0546 -0.00000
83 3.1391 -0.00000
84 3.4061 -0.00000
85 3.5727 -0.00000
86 3.6259 -0.00000
87 3.8307 -0.00000
88 3.9213 -0.00000
89 3.9577 -0.00000
90 4.0837 -0.00000
91 4.1391 -0.00000
92 4.3182 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.1965 2.00000
2 -20.1096 2.00000
3 -20.1044 2.00000
4 -20.0728 2.00000
5 -19.4372 2.00000
6 -19.4248 2.00000
7 -10.1825 2.00000
8 -10.0036 2.00000
9 -9.8620 2.00000
10 -9.5571 2.00000
11 -9.4013 2.00000
12 -9.1604 2.00000
13 -8.9954 2.00000
14 -8.8190 2.00000
15 -8.7916 2.00000
16 -8.6347 2.00000
17 -8.5725 2.00000
18 -8.4897 2.00000
19 -8.4474 2.00000
20 -8.0154 2.00000
21 -8.0080 2.00000
22 -7.5397 2.00000
23 -6.8383 2.00000
24 -6.8176 2.00000
25 -6.0863 2.00000
26 -5.7683 2.00000
27 -5.6511 2.00000
28 -5.4619 2.00000
29 -5.3381 2.00000
30 -5.1696 2.00000
31 -5.1264 2.00000
32 -4.9937 2.00000
33 -4.9363 2.00000
34 -4.6416 2.00000
35 -4.5360 2.00000
36 -4.2758 2.00000
37 -4.1655 2.00000
38 -3.9962 2.00000
39 -3.8165 2.00000
40 -3.8004 2.00000
41 -3.7456 2.00000
42 -3.6797 2.00000
43 -3.5994 2.00000
44 -3.3803 2.00000
45 -3.2001 2.00000
46 -3.0928 2.00000
47 -3.0289 2.00000
48 -2.9749 2.00000
49 -2.8440 2.00000
50 -2.7168 2.00000
51 -2.6276 2.00000
52 -2.4989 2.00000
53 -2.4263 2.00000
54 -2.2683 2.00000
55 -2.1980 2.00000
56 -2.0573 2.00000
57 -1.8600 2.00000
58 -1.7014 2.00000
59 -1.5343 2.00000
60 -1.3514 2.00000
61 -1.2368 2.00000
62 -1.1774 2.00000
63 -1.0291 2.00000
64 -0.9700 2.00000
65 -0.7848 2.00000
66 -0.7160 2.00000
67 -0.5341 2.00000
68 -0.4229 2.00000
69 -0.2789 2.00000
70 -0.0837 2.00000
71 0.3477 2.00031
72 2.3767 -0.00000
73 2.4433 -0.00000
74 2.7555 -0.00000
75 2.8244 -0.00000
76 2.8883 -0.00000
77 2.9453 -0.00000
78 3.0554 -0.00000
79 3.2196 -0.00000
80 3.2841 -0.00000
81 3.4745 -0.00000
82 3.5793 -0.00000
83 3.8536 -0.00000
84 3.9112 -0.00000
85 3.9678 -0.00000
86 4.0444 -0.00000
87 4.1870 -0.00000
88 4.2839 -0.00000
89 4.3269 -0.00000
90 4.3950 -0.00000
91 4.4511 -0.00000
92 4.6057 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.011 26.527 0.001 0.001 -0.000 0.001 0.002 -0.000
26.527 37.019 0.001 0.002 -0.000 0.002 0.003 -0.000
0.001 0.001 4.269 -0.000 0.000 7.959 -0.000 0.000
0.001 0.002 -0.000 4.269 0.000 -0.000 7.959 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.959
0.001 0.002 7.959 -0.000 0.000 14.850 -0.001 0.000
0.002 0.003 -0.000 7.959 0.000 -0.001 14.850 0.000
-0.000 -0.000 0.000 0.000 7.959 0.000 0.000 14.849
total augmentation occupancy for first ion, spin component: 1
5.668 -2.140 0.023 0.000 0.007 -0.007 0.002 -0.002
-2.140 0.920 -0.022 -0.017 -0.004 0.006 0.002 0.001
0.023 -0.022 3.042 -0.008 -0.015 -0.685 0.004 0.006
0.000 -0.017 -0.008 2.950 -0.004 0.004 -0.667 0.001
0.007 -0.004 -0.015 -0.004 2.936 0.006 0.001 -0.655
-0.007 0.006 -0.685 0.004 0.006 0.163 -0.001 -0.002
0.002 0.002 0.004 -0.667 0.001 -0.001 0.159 -0.000
-0.002 0.001 0.006 0.001 -0.655 -0.002 -0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12176.44003-14769.08774 12242.90308 -105.83908 34.04156 10.43476
Hartree 13655.28402-12542.24845 13586.87459 -25.35960 -4.29125 12.38246
E(xc) -516.48186 -516.80650 -516.05325 -0.30014 0.19600 0.02854
Local -27608.27448 25545.41646-27589.73741 117.89711 -15.02708 -22.24870
n-local 757.16998 760.70282 756.31884 -1.92134 -0.79235 -0.24883
augment -98.20078 -97.50175 -97.75907 0.89635 -0.86178 0.24441
Kinetic 1584.65001 1567.74788 1562.14671 16.70256 -12.69040 -2.11664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.0215877 -0.3426166 -3.8718371 2.0758546 0.5747025 -1.5240086
in kB 3.0799180 -0.5219814 -5.8987995 3.1625943 0.8755676 -2.3218490
external PRESSURE = -1.1136210 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.826E-01 0.809E+02 0.206E+01 -.649E-01 -.811E+02 -.254E+01 -.247E-01 0.135E+00 0.534E+00 0.136E-05 0.537E-04 0.806E-05
-.516E+00 -.397E+01 0.132E+01 0.454E+00 0.429E+01 -.108E+01 0.600E-01 -.333E+00 -.301E+00 -.167E-06 0.265E-04 -.347E-06
0.825E-01 0.804E+02 -.330E+01 -.112E-01 -.808E+02 0.353E+01 -.540E-01 0.446E+00 -.209E+00 0.369E-05 0.563E-04 -.101E-05
0.141E+00 -.592E+01 0.127E+01 -.651E-01 0.593E+01 -.932E+00 -.890E-01 0.340E-01 -.369E+00 -.973E-06 0.193E-04 -.251E-05
0.682E+01 -.271E+03 0.159E+00 -.896E+01 0.272E+03 -.284E+01 0.177E+01 -.633E+00 0.253E+01 0.348E-04 -.235E-03 -.130E-05
0.999E+01 -.280E+03 -.501E+02 -.902E+01 0.282E+03 0.480E+02 -.106E+01 -.175E+01 0.198E+01 0.520E-04 -.156E-03 -.107E-04
0.287E+01 -.185E+03 0.207E+01 -.248E+01 0.185E+03 -.154E+01 -.524E+00 -.329E+00 -.489E+00 0.863E-05 -.993E-04 -.136E-05
0.135E+01 -.190E+03 0.136E+01 -.162E+01 0.188E+03 -.158E-01 0.116E+00 0.115E+01 -.111E+01 0.804E-05 -.837E-04 0.546E-05
-.141E+00 -.931E+02 -.136E+01 0.806E-01 0.935E+02 0.933E+00 0.114E+00 -.290E+00 0.337E+00 0.345E-06 -.228E-04 0.543E-05
0.238E+01 0.179E+03 0.506E+02 -.237E+01 -.178E+03 -.521E+02 -.213E-01 -.147E+01 0.142E+01 0.126E-04 -.283E-04 0.754E-04
-.347E+00 -.973E+02 -.627E+00 0.222E+00 0.973E+02 0.520E+00 -.487E-02 0.428E-01 0.163E+00 -.319E-05 -.200E-04 -.579E-05
0.222E+01 0.180E+03 -.504E+02 -.222E+01 -.179E+03 0.520E+02 0.141E-01 -.139E+01 -.161E+01 -.591E-05 0.104E-03 0.232E-04
0.347E+00 0.806E+02 0.261E+01 -.317E+00 -.808E+02 -.291E+01 -.355E-01 0.118E+00 0.334E+00 -.987E-06 0.541E-04 0.190E-05
0.605E+00 -.475E+01 -.158E+00 -.533E+00 0.495E+01 0.351E-01 -.104E+00 -.328E+00 0.487E-01 -.364E-06 0.193E-04 0.153E-05
0.311E+00 0.785E+02 -.319E+01 -.338E+00 -.788E+02 0.344E+01 -.283E-02 0.287E+00 -.256E+00 -.482E-05 0.559E-04 -.132E-05
-.974E-01 -.704E+01 0.103E+01 0.143E-01 0.713E+01 -.735E+00 0.694E-01 -.208E+00 -.295E+00 0.107E-06 0.216E-04 -.707E-05
-.258E+02 -.266E+03 0.213E+02 0.247E+02 0.267E+03 -.210E+02 0.132E+01 -.101E+01 -.261E+00 -.265E-04 -.114E-03 -.448E-05
0.759E+00 -.229E+03 0.454E+02 -.107E+01 0.228E+03 -.462E+02 0.175E+00 0.269E+00 0.379E+00 -.915E-04 -.442E-03 -.164E-03
-.193E+01 -.189E+03 0.939E+00 0.218E+01 0.189E+03 -.945E+00 -.275E+00 -.229E+00 -.871E-01 -.773E-05 -.678E-04 0.217E-05
-.209E+01 -.191E+03 -.109E+01 0.174E+01 0.192E+03 0.103E+01 0.537E+00 -.347E+00 0.173E+00 -.156E-04 -.109E-03 -.528E-05
-.433E+00 -.970E+02 0.120E+00 0.460E+00 0.970E+02 -.182E+00 -.113E+00 0.508E-01 0.912E-01 -.174E-05 -.234E-04 0.409E-05
0.267E+01 0.179E+03 0.502E+02 -.264E+01 -.177E+03 -.519E+02 -.242E-01 -.138E+01 0.158E+01 -.133E-06 0.765E-04 0.107E-04
-.309E-01 -.992E+02 -.174E+01 0.188E+00 0.992E+02 0.139E+01 -.102E+00 0.156E-01 0.308E+00 0.116E-05 -.289E-04 0.138E-05
0.266E+01 0.177E+03 -.502E+02 -.264E+01 -.176E+03 0.518E+02 -.238E-01 -.124E+01 -.163E+01 0.645E-05 -.283E-05 -.646E-04
-.421E+02 -.565E+03 -.461E+02 0.757E+02 0.569E+03 0.600E+02 -.338E+02 -.291E+01 -.137E+02 -.497E-03 -.561E-03 -.289E-03
-.251E+02 0.606E+03 0.499E+02 0.480E+02 -.627E+03 -.563E+02 -.231E+02 0.213E+02 0.665E+01 0.103E-03 0.580E-04 -.400E-04
-.256E+02 0.605E+03 -.496E+02 0.485E+02 -.627E+03 0.558E+02 -.231E+02 0.211E+02 -.648E+01 0.226E-04 0.131E-03 0.326E-04
-.251E+02 0.605E+03 0.497E+02 0.481E+02 -.626E+03 -.560E+02 -.232E+02 0.210E+02 0.663E+01 0.736E-04 0.140E-03 -.703E-04
-.248E+02 0.602E+03 -.496E+02 0.476E+02 -.623E+03 0.558E+02 -.230E+02 0.209E+02 -.648E+01 0.126E-03 0.102E-03 0.935E-04
0.232E+02 -.593E+03 0.778E+02 -.280E+02 0.602E+03 -.119E+03 0.517E+01 -.853E+01 0.413E+02 0.827E-03 -.108E-04 0.166E-03
-.245E+02 -.180E+03 -.180E+02 0.278E+02 0.178E+03 0.187E+02 -.281E+01 0.171E+01 -.611E+00 0.196E-03 -.232E-03 0.942E-04
0.405E+02 0.104E+03 -.308E+02 -.454E+02 -.104E+03 0.352E+02 0.510E+01 0.629E+00 -.458E+01 0.535E-04 0.192E-04 -.402E-04
0.404E+02 0.104E+03 0.308E+02 -.453E+02 -.105E+03 -.352E+02 0.510E+01 0.647E+00 0.458E+01 -.547E-04 0.174E-04 -.514E-04
0.405E+02 0.105E+03 -.306E+02 -.454E+02 -.105E+03 0.350E+02 0.509E+01 0.699E+00 -.455E+01 0.526E-05 0.206E-04 -.948E-05
0.403E+02 0.104E+03 0.302E+02 -.451E+02 -.105E+03 -.346E+02 0.506E+01 0.709E+00 0.453E+01 0.611E-04 0.216E-04 0.470E-04
0.617E+02 -.142E+03 -.129E+02 -.677E+02 0.146E+03 0.138E+02 0.630E+01 -.491E+01 -.960E+00 -.268E-03 0.160E-03 0.135E-04
0.786E+01 -.144E+03 -.606E+02 -.879E+01 0.149E+03 0.662E+02 0.558E+00 -.537E+01 -.591E+01 0.683E-04 0.178E-03 0.125E-03
0.538E+01 -.933E+02 0.154E+02 -.553E+01 0.955E+02 -.175E+02 0.353E+00 -.191E+01 0.222E+01 0.134E-04 -.844E-04 0.124E-04
-----------------------------------------------------------------------------------------------
0.945E+02 -.566E+02 -.259E+02 -.462E-13 0.256E-12 -.391E-13 -.945E+02 0.566E+02 0.259E+02 0.700E-03 -.986E-03 -.455E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27326 6.20601 1.94676 -0.007706 -0.065894 0.055461
1.26396 8.13165 0.61404 -0.002839 -0.019591 -0.058112
3.18836 6.20197 3.33763 0.016621 0.069586 0.017789
3.18468 8.15165 4.67724 -0.014020 0.043611 -0.032433
1.27666 13.83232 1.99148 -0.372137 -0.062634 -0.143299
3.13223 13.98669 3.51658 -0.084577 0.082215 -0.103370
1.20790 11.91974 0.62983 -0.133639 0.025878 0.042897
3.13040 11.97859 4.70115 -0.151216 -0.142475 0.228085
1.24187 10.01736 1.98999 0.053068 0.097087 -0.089301
1.30160 4.23403 0.62687 -0.006032 -0.002132 -0.075458
3.18940 10.08003 3.29865 -0.131018 -0.000509 0.055182
3.21665 4.22248 4.66444 0.017171 0.078021 0.031964
5.10616 6.21484 1.95045 -0.005560 -0.068573 0.032508
5.09505 8.15335 0.62307 -0.032736 -0.127882 -0.075018
7.02245 6.23820 3.34065 -0.030410 -0.057312 -0.006373
7.00535 8.17933 4.68549 -0.014346 -0.116421 -0.005955
4.92394 13.86563 1.95523 0.194390 0.012394 0.057612
6.92782 14.07144 3.28671 -0.134718 -0.684278 -0.399641
5.07172 11.98488 0.58829 -0.031511 0.142484 -0.093241
6.96201 12.07423 4.63391 0.187432 0.188234 0.110059
5.10622 10.07701 1.95132 -0.086454 0.017898 0.028086
5.13566 4.23407 0.62439 0.003870 0.054769 -0.053725
6.99254 10.10775 3.33833 0.054009 0.002373 -0.042947
7.05116 4.24824 4.66001 -0.009497 0.054105 0.064325
7.00749 15.44976 4.20292 -0.163077 0.638158 0.273428
1.37812 2.92339 1.69082 -0.194993 -0.117181 0.249946
3.29426 2.91823 3.59142 -0.179146 -0.080284 -0.230957
5.21439 2.92359 1.69020 -0.206752 -0.092281 0.273474
7.12752 2.94225 3.59081 -0.223830 -0.100328 -0.300070
3.22545 16.56352 1.65708 0.307033 0.358347 0.421000
3.57485 15.32782 2.09219 0.535058 0.010236 0.051086
0.61603 2.86230 2.35469 0.182460 0.006011 -0.139817
2.53237 2.85451 2.92749 0.169597 0.007618 0.141884
4.45025 2.85208 2.35212 0.206983 0.022787 -0.173813
6.36317 2.86870 2.92771 0.220843 0.029027 0.180470
6.22442 16.02864 4.30180 0.240806 -0.359623 -0.044543
3.15387 17.20332 2.39912 -0.369187 -0.161428 -0.318622
1.14230 14.82988 0.88231 0.196062 0.317990 0.071441
-----------------------------------------------------------------------------------
total drift: 0.026751 -0.016174 0.021606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -204.9962216716 eV
energy without entropy= -205.0048521667 energy(sigma->0) = -204.99909850
d Force = 0.7484531E-01[ 0.333E-01, 0.116E+00] d Energy = 0.7520733E-01-0.362E-03
d Force = 0.1677990E+02[ 0.170E+02, 0.166E+02] d Ewald = 0.1677618E+02 0.373E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9606648E-02 (-0.6269106E+00)
number of electron 142.0000045 magnetization
augmentation part -1.4438570 magnetization
free energy = -0.204986611675E+03 energy without entropy= -0.204994244187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.1698861E-01 (-0.1891278E-01)
number of electron 142.0000045 magnetization
augmentation part -1.4430401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
0.8437
free energy = -0.205003600284E+03 energy without entropy= -0.205011311971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.7013882E-03 (-0.3586921E-03)
number of electron 142.0000046 magnetization
augmentation part -1.4409499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
1.0839 1.7277
free energy = -0.205002898896E+03 energy without entropy= -0.205010645971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2906697E-03 (-0.2222927E-03)
number of electron 142.0000045 magnetization
augmentation part -1.4423900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3160
2.0592 0.9444 0.9444
free energy = -0.205002608226E+03 energy without entropy= -0.205010430460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8425327E-04 (-0.8064532E-04)
number of electron 142.0000045 magnetization
augmentation part -1.4426588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.3089 1.0572 1.0572 0.8496
free energy = -0.205002692479E+03 energy without entropy= -0.205010556927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1109593E-04 (-0.1186117E-04)
number of electron 142.0000045 magnetization
augmentation part -1.4416116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
2.3220 0.9695 0.9695 1.1277 1.1277
free energy = -0.205002703575E+03 energy without entropy= -0.205010581579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1665709E-05 (-0.1287345E-05)
number of electron 142.0000045 magnetization
augmentation part -1.4416116 magnetization
free energy = -0.205002705241E+03 energy without entropy= -0.205010578514E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.2756 2 -88.2784 3 -88.3083 4 -88.3374 5 -88.1981
6 -88.1467 7 -88.1291 8 -88.4844 9 -88.2047 10 -88.6827
11 -88.3210 12 -88.7092 13 -88.2820 14 -88.2861 15 -88.3012
16 -88.3185 17 -88.0244 18 -88.8800 19 -88.2374 20 -88.1783
21 -88.2857 22 -88.6993 23 -88.3034 24 -88.6953 25 -75.8206
26 -75.5738 27 -75.5957 28 -75.5917 29 -75.5834 30 -76.7044
31 -33.1115 32 -38.8114 33 -38.8259 34 -38.8174 35 -38.7917
36 -40.0203 37 -40.5783 38 -35.7900
E-fermi : 0.9347 XC(G=0): -5.6915 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2261 2.00000
2 -20.2781 2.00000
3 -20.1226 2.00000
4 -19.7496 2.00000
5 -19.7469 2.00000
6 -19.2541 2.00000
7 -11.0058 2.00000
8 -10.5475 2.00000
9 -9.9818 2.00000
10 -9.4103 2.00000
11 -9.0983 2.00000
12 -8.9703 2.00000
13 -8.9451 2.00000
14 -8.7849 2.00000
15 -8.5826 2.00000
16 -8.4270 2.00000
17 -8.2230 2.00000
18 -8.0818 2.00000
19 -7.7775 2.00000
20 -7.6795 2.00000
21 -7.4011 2.00000
22 -7.2904 2.00000
23 -6.9515 2.00000
24 -6.7238 2.00000
25 -6.4146 2.00000
26 -6.1978 2.00000
27 -6.1827 2.00000
28 -5.9551 2.00000
29 -5.6328 2.00000
30 -5.5083 2.00000
31 -5.2694 2.00000
32 -5.2017 2.00000
33 -4.9215 2.00000
34 -4.9078 2.00000
35 -4.5345 2.00000
36 -4.2423 2.00000
37 -4.1769 2.00000
38 -3.8284 2.00000
39 -3.6555 2.00000
40 -3.6177 2.00000
41 -3.6149 2.00000
42 -3.6003 2.00000
43 -3.3279 2.00000
44 -3.1866 2.00000
45 -3.1850 2.00000
46 -3.0991 2.00000
47 -3.0576 2.00000
48 -2.8045 2.00000
49 -2.7457 2.00000
50 -2.7111 2.00000
51 -2.5314 2.00000
52 -2.3499 2.00000
53 -2.2705 2.00000
54 -2.1833 2.00000
55 -2.0076 2.00000
56 -1.8448 2.00000
57 -1.8242 2.00000
58 -1.6076 2.00000
59 -1.5385 2.00000
60 -1.3558 2.00000
61 -1.2981 2.00000
62 -1.1352 2.00000
63 -0.9194 2.00000
64 -0.8208 2.00000
65 -0.6997 2.00000
66 -0.5292 2.00000
67 -0.0883 2.00000
68 0.0586 2.00000
69 0.4111 2.00135
70 0.5346 2.01598
71 0.7482 2.03322
72 1.2400 -0.05291
73 1.7300 -0.00000
74 1.7546 -0.00000
75 1.9105 -0.00000
76 2.0113 -0.00000
77 2.1325 -0.00000
78 2.2540 -0.00000
79 2.4095 -0.00000
80 2.4972 -0.00000
81 2.8335 -0.00000
82 2.9678 -0.00000
83 3.0006 -0.00000
84 3.1463 -0.00000
85 3.2658 -0.00000
86 3.5483 -0.00000
87 3.6057 -0.00000
88 3.6198 -0.00000
89 3.6886 -0.00000
90 3.7358 -0.00000
91 3.9328 -0.00000
92 4.0316 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2259 2.00000
2 -20.1237 2.00000
3 -20.1223 2.00000
4 -20.1177 2.00000
5 -19.3995 2.00000
6 -19.3865 2.00000
7 -10.5364 2.00000
8 -10.4357 2.00000
9 -10.1650 2.00000
10 -9.9021 2.00000
11 -9.6158 2.00000
12 -9.3487 2.00000
13 -9.1185 2.00000
14 -8.7452 2.00000
15 -8.6403 2.00000
16 -8.0685 2.00000
17 -7.9244 2.00000
18 -7.9141 2.00000
19 -7.8047 2.00000
20 -7.3667 2.00000
21 -7.1852 2.00000
22 -7.0907 2.00000
23 -6.8790 2.00000
24 -6.6754 2.00000
25 -6.5219 2.00000
26 -6.2983 2.00000
27 -6.0800 2.00000
28 -6.0757 2.00000
29 -5.7785 2.00000
30 -5.5307 2.00000
31 -5.3369 2.00000
32 -4.9768 2.00000
33 -4.7983 2.00000
34 -4.4095 2.00000
35 -4.2546 2.00000
36 -4.0008 2.00000
37 -3.9881 2.00000
38 -3.8018 2.00000
39 -3.7390 2.00000
40 -3.5999 2.00000
41 -3.5012 2.00000
42 -3.4868 2.00000
43 -3.3990 2.00000
44 -3.3083 2.00000
45 -3.2829 2.00000
46 -3.1037 2.00000
47 -2.9460 2.00000
48 -2.7997 2.00000
49 -2.6480 2.00000
50 -2.6325 2.00000
51 -2.6174 2.00000
52 -2.4387 2.00000
53 -2.3665 2.00000
54 -2.3424 2.00000
55 -2.1809 2.00000
56 -1.9998 2.00000
57 -1.8749 2.00000
58 -1.7122 2.00000
59 -1.6983 2.00000
60 -1.6964 2.00000
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band No. band energies occupation
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2 -20.1216 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
19.010 26.526 0.001 0.001 -0.000 0.001 0.002 -0.000
26.526 37.018 0.001 0.002 -0.000 0.002 0.003 -0.000
0.001 0.001 4.269 -0.000 0.000 7.959 -0.000 0.000
0.001 0.002 -0.000 4.269 0.000 -0.000 7.959 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.959
0.001 0.002 7.959 -0.000 0.000 14.850 -0.001 0.000
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-0.000 -0.000 0.000 0.000 7.959 0.000 0.000 14.849
total augmentation occupancy for first ion, spin component: 1
5.673 -2.143 0.023 -0.003 0.004 -0.007 0.003 -0.002
-2.143 0.922 -0.022 -0.015 -0.003 0.006 0.002 0.001
0.023 -0.022 3.045 -0.006 -0.016 -0.686 0.003 0.006
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0.004 -0.003 -0.016 -0.006 2.937 0.006 0.002 -0.655
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-0.002 0.001 0.006 0.002 -0.655 -0.002 -0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12165.12211-14755.57081 12233.88130 -109.43700 34.99018 7.07871
Hartree 13647.96276-12534.20427 13580.24120 -26.49949 -4.29316 11.55474
E(xc) -516.49776 -516.85115 -516.08872 -0.31148 0.19430 0.00828
Local -27589.97086 25524.35995-27574.47354 122.00372 -15.89891 -18.81832
n-local 756.92685 761.20453 756.48646 -1.97330 -0.70398 -0.16219
augment -98.17845 -97.51273 -97.73965 0.93403 -0.87160 0.27782
Kinetic 1584.94881 1567.41903 1562.54752 17.36044 -12.75879 -1.35416
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7481222 0.2792176 -3.7107722 2.0769134 0.6580419 -1.4151162
in kB 2.6632893 0.4253921 -5.6534148 3.1642075 1.0025364 -2.1559499
external PRESSURE = -0.8549111 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.491E-01 0.809E+02 0.198E+01 0.631E-01 -.811E+02 -.247E+01 -.107E-01 0.155E+00 0.548E+00 -.399E-03 0.576E-03 -.190E-03
-.590E+00 -.398E+01 0.133E+01 0.537E+00 0.431E+01 -.108E+01 0.678E-01 -.310E+00 -.292E+00 -.299E-03 -.462E-03 -.235E-04
0.810E-01 0.802E+02 -.329E+01 -.845E-02 -.806E+02 0.352E+01 -.528E-01 0.464E+00 -.215E+00 -.213E-04 0.632E-03 -.863E-05
0.160E+00 -.617E+01 0.127E+01 -.884E-01 0.619E+01 -.933E+00 -.945E-01 -.593E-02 -.369E+00 0.578E-04 -.173E-03 0.587E-04
0.651E+01 -.272E+03 0.293E+00 -.863E+01 0.272E+03 -.296E+01 0.168E+01 -.803E+00 0.271E+01 -.147E-02 0.458E-02 -.433E-03
0.100E+02 -.280E+03 -.501E+02 -.913E+01 0.282E+03 0.480E+02 -.900E+00 -.171E+01 0.206E+01 -.265E-02 0.365E-02 -.462E-03
0.301E+01 -.184E+03 0.210E+01 -.263E+01 0.185E+03 -.158E+01 -.568E+00 -.401E+00 -.554E+00 0.210E-03 0.167E-02 0.684E-03
0.107E+01 -.190E+03 0.148E+01 -.136E+01 0.189E+03 -.744E-01 0.185E+00 0.122E+01 -.113E+01 -.122E-02 0.532E-04 0.794E-04
-.141E+00 -.929E+02 -.126E+01 0.882E-01 0.934E+02 0.857E+00 0.118E+00 -.331E+00 0.334E+00 0.450E-04 -.486E-03 0.625E-04
0.239E+01 0.179E+03 0.507E+02 -.238E+01 -.177E+03 -.522E+02 -.146E-01 -.146E+01 0.139E+01 -.244E-03 0.123E-02 -.225E-03
-.485E+00 -.976E+02 -.638E+00 0.339E+00 0.976E+02 0.514E+00 0.168E-01 0.224E-01 0.135E+00 -.449E-03 -.823E-03 0.955E-05
0.224E+01 0.180E+03 -.504E+02 -.223E+01 -.179E+03 0.521E+02 0.199E-01 -.137E+01 -.160E+01 -.746E-04 0.835E-03 0.176E-03
0.484E+00 0.805E+02 0.253E+01 -.448E+00 -.807E+02 -.284E+01 -.523E-01 0.102E+00 0.353E+00 0.404E-03 0.893E-03 -.178E-03
0.685E+00 -.482E+01 -.787E-01 -.623E+00 0.503E+01 -.368E-01 -.116E+00 -.337E+00 0.225E-01 0.278E-03 -.452E-03 0.103E-03
0.307E+00 0.784E+02 -.318E+01 -.337E+00 -.787E+02 0.344E+01 -.490E-02 0.273E+00 -.263E+00 -.802E-05 0.886E-03 0.635E-04
-.129E+00 -.731E+01 0.941E+00 0.501E-01 0.741E+01 -.678E+00 0.740E-01 -.244E+00 -.264E+00 -.998E-04 -.518E-03 -.278E-03
-.256E+02 -.265E+03 0.212E+02 0.246E+02 0.266E+03 -.209E+02 0.131E+01 -.108E+01 -.165E+00 0.105E-02 0.415E-02 -.103E-03
0.691E+00 -.227E+03 0.462E+02 -.959E+00 0.226E+03 -.469E+02 0.625E-01 -.108E+00 0.148E+00 0.251E-02 0.769E-02 0.993E-03
-.190E+01 -.189E+03 0.116E+01 0.217E+01 0.189E+03 -.118E+01 -.277E+00 -.287E+00 -.140E+00 -.970E-04 0.259E-03 0.321E-03
-.190E+01 -.191E+03 -.115E+01 0.157E+01 0.191E+03 0.108E+01 0.512E+00 -.418E+00 0.182E+00 0.105E-02 0.134E-02 0.823E-04
-.429E+00 -.972E+02 0.101E+00 0.455E+00 0.972E+02 -.152E+00 -.120E+00 0.116E+00 0.111E+00 -.289E-04 -.164E-02 -.618E-04
0.280E+01 0.179E+03 0.502E+02 -.276E+01 -.177E+03 -.519E+02 -.387E-01 -.137E+01 0.156E+01 0.285E-03 0.101E-02 -.127E-03
0.628E-01 -.996E+02 -.173E+01 0.105E+00 0.995E+02 0.139E+01 -.118E+00 0.110E+00 0.305E+00 0.309E-03 -.173E-02 0.280E-04
0.276E+01 0.177E+03 -.502E+02 -.274E+01 -.176E+03 0.519E+02 -.283E-01 -.121E+01 -.160E+01 0.131E-03 0.928E-03 0.658E-04
-.422E+02 -.566E+03 -.463E+02 0.756E+02 0.570E+03 0.600E+02 -.335E+02 -.303E+01 -.133E+02 0.711E-02 0.116E-02 -.107E-01
-.250E+02 0.606E+03 0.496E+02 0.477E+02 -.627E+03 -.559E+02 -.230E+02 0.213E+02 0.660E+01 0.147E-02 -.114E-03 -.237E-02
-.255E+02 0.605E+03 -.493E+02 0.483E+02 -.627E+03 0.554E+02 -.230E+02 0.211E+02 -.645E+01 0.122E-02 -.545E-03 0.242E-02
-.249E+02 0.605E+03 0.494E+02 0.477E+02 -.626E+03 -.556E+02 -.230E+02 0.210E+02 0.660E+01 0.225E-02 -.349E-04 -.281E-02
-.245E+02 0.602E+03 -.493E+02 0.472E+02 -.623E+03 0.553E+02 -.229E+02 0.209E+02 -.643E+01 0.253E-02 0.925E-03 0.330E-02
0.222E+02 -.592E+03 0.779E+02 -.258E+02 0.601E+03 -.119E+03 0.389E+01 -.847E+01 0.413E+02 0.231E-01 0.313E-01 0.113E-01
-.247E+02 -.180E+03 -.190E+02 0.280E+02 0.178E+03 0.197E+02 -.276E+01 0.182E+01 -.626E+00 0.102E-02 0.706E-02 0.150E-02
0.403E+02 0.104E+03 -.306E+02 -.451E+02 -.104E+03 0.349E+02 0.505E+01 0.620E+00 -.453E+01 -.395E-03 -.203E-03 0.308E-03
0.401E+02 0.104E+03 0.306E+02 -.450E+02 -.105E+03 -.349E+02 0.504E+01 0.642E+00 0.454E+01 -.197E-03 -.247E-03 -.866E-04
0.402E+02 0.104E+03 -.303E+02 -.450E+02 -.105E+03 0.346E+02 0.503E+01 0.693E+00 -.450E+01 -.208E-03 -.259E-03 0.154E-03
0.400E+02 0.104E+03 0.300E+02 -.447E+02 -.105E+03 -.342E+02 0.499E+01 0.703E+00 0.447E+01 -.118E-03 -.196E-03 -.820E-04
0.614E+02 -.142E+03 -.137E+02 -.674E+02 0.146E+03 0.147E+02 0.628E+01 -.494E+01 -.104E+01 0.102E-02 0.201E-02 -.265E-03
0.105E+02 -.144E+03 -.600E+02 -.117E+02 0.149E+03 0.655E+02 0.800E+00 -.538E+01 -.585E+01 0.139E-04 0.195E-02 -.212E-03
0.524E+01 -.935E+02 0.154E+02 -.544E+01 0.959E+02 -.178E+02 0.397E+00 -.194E+01 0.228E+01 -.775E-03 0.183E-02 0.434E-04
-----------------------------------------------------------------------------------------------
0.952E+02 -.561E+02 -.263E+02 -.648E-13 -.455E-12 -.107E-13 -.952E+02 0.561E+02 0.263E+02 0.373E-01 0.687E-01 0.315E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27203 6.20306 1.94691 0.002500 -0.052718 0.058484
1.26217 8.12683 0.61246 0.013959 0.012820 -0.050171
3.18825 6.20146 3.33735 0.019339 0.085642 0.018309
3.18504 8.15316 4.67776 -0.022910 0.016093 -0.030479
1.27982 13.83637 1.98574 -0.446146 -0.207184 0.039898
3.11815 13.99308 3.51069 -0.016019 0.086431 -0.094358
1.21078 11.92088 0.63749 -0.188159 -0.010207 -0.034347
3.12316 11.98323 4.69485 -0.100896 -0.120207 0.271132
1.24197 10.01405 1.98891 0.064665 0.081020 -0.070818
1.30110 4.23307 0.62695 -0.001768 0.010594 -0.091156
3.18810 10.08156 3.30155 -0.129958 -0.028551 0.010940
3.21626 4.22211 4.66457 0.027030 0.093705 0.045568
5.10706 6.21448 1.95015 -0.016278 -0.086006 0.043493
5.09606 8.15058 0.62289 -0.053914 -0.125213 -0.093146
7.02230 6.23784 3.34084 -0.034985 -0.064147 -0.004077
7.00396 8.17879 4.68420 -0.005268 -0.139961 -0.001026
4.92016 13.86307 1.95247 0.252815 0.043466 0.139150
6.93299 14.06983 3.28725 -0.202965 -0.943978 -0.570853
5.06432 11.98481 0.58925 -0.012516 0.107178 -0.164404
6.96194 12.07165 4.63783 0.182464 0.176907 0.110833
5.10406 10.07210 1.94943 -0.094337 0.068499 0.059842
5.13610 4.23412 0.62455 -0.000825 0.066671 -0.071387
6.99181 10.10273 3.33652 0.049694 0.073761 -0.036155
7.05127 4.24837 4.65990 -0.011691 0.070856 0.080454
7.00578 15.44242 4.19382 -0.141432 0.878419 0.427981
1.37924 2.92287 1.68997 -0.259856 -0.144119 0.327631
3.29505 2.91796 3.59241 -0.237569 -0.100238 -0.303935
5.21549 2.92351 1.68911 -0.275659 -0.116469 0.361145
7.12879 2.94270 3.59209 -0.298848 -0.132471 -0.394416
3.24998 16.57477 1.66446 0.280043 0.442307 0.422137
3.59701 15.34230 2.10326 0.530821 -0.041050 0.057031
0.61516 2.86220 2.35561 0.244629 0.010167 -0.187966
2.53144 2.85409 2.92665 0.227491 0.013538 0.189344
4.44919 2.85173 2.35311 0.276541 0.031481 -0.230156
6.36213 2.86877 2.92685 0.293617 0.037294 0.239031
6.22592 16.02338 4.30232 0.240986 -0.366287 -0.047475
3.14761 17.21784 2.40112 -0.353907 -0.211917 -0.342054
1.12989 14.81768 0.88192 0.199309 0.483876 -0.084024
-----------------------------------------------------------------------------------
total drift: 0.015432 -0.020918 0.008063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.0027052408 eV
energy without entropy= -205.0105785144 energy(sigma->0) = -205.00532967
d Force = 0.6445239E-02[-0.402E-03, 0.133E-01] d Energy = 0.6483569E-02-0.383E-04
d Force = 0.6822907E+01[ 0.686E+01, 0.679E+01] d Ewald = 0.6822824E+01 0.822E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2846659E-01 (-0.7421918E+00)
number of electron 142.0000046 magnetization
augmentation part -1.4349368 magnetization
free energy = -0.205031170160E+03 energy without entropy= -0.205038418118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.2206208E-01 (-0.2490041E-01)
number of electron 142.0000046 magnetization
augmentation part -1.4305335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
0.8076
free energy = -0.205053232240E+03 energy without entropy= -0.205060506853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.8965257E-03 (-0.5954936E-03)
number of electron 142.0000046 magnetization
augmentation part -1.4351216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
1.2822 1.2822
free energy = -0.205052335714E+03 energy without entropy= -0.205059576769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4214545E-03 (-0.2787391E-03)
number of electron 142.0000046 magnetization
augmentation part -1.4351293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
2.0634 0.9936 0.8264
free energy = -0.205051914260E+03 energy without entropy= -0.205059165167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1380751E-03 (-0.1123043E-03)
number of electron 142.0000046 magnetization
augmentation part -1.4350071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.3469 0.8553 1.0740 1.0740
free energy = -0.205052052335E+03 energy without entropy= -0.205059309575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1472212E-04 (-0.4136778E-04)
number of electron 142.0000046 magnetization
augmentation part -1.4362128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.4279 1.1335 1.1335 0.8881 0.8881
free energy = -0.205052067057E+03 energy without entropy= -0.205059336058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1833355E-04 (-0.7956118E-05)
number of electron 142.0000046 magnetization
augmentation part -1.4363502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
2.4819 1.2387 1.2387 0.8481 1.0021 1.0021
free energy = -0.205052085391E+03 energy without entropy= -0.205059355607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1293749E-04 (-0.1542935E-05)
number of electron 142.0000046 magnetization
augmentation part -1.4361051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
2.6078 1.4785 1.4785 1.0557 1.0557 0.9321 0.9514
free energy = -0.205052098328E+03 energy without entropy= -0.205059364603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.2206538E-04 (-0.7649330E-06)
number of electron 142.0000046 magnetization
augmentation part -1.4360402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
2.7323 1.7667 1.0477 1.0477 1.2282 0.8673 1.0525 1.0525
free energy = -0.205052120394E+03 energy without entropy= -0.205059385615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.9743062E-05 (-0.2644942E-06)
number of electron 142.0000046 magnetization
augmentation part -1.4360402 magnetization
free energy = -0.205052130137E+03 energy without entropy= -0.205059396161E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.2921 2 -88.2936 3 -88.3247 4 -88.3515 5 -88.1929
6 -88.1499 7 -88.1374 8 -88.4983 9 -88.2171 10 -88.7000
11 -88.3339 12 -88.7266 13 -88.2983 14 -88.3028 15 -88.3169
16 -88.3323 17 -88.0361 18 -88.8825 19 -88.2505 20 -88.1887
21 -88.3022 22 -88.7155 23 -88.3153 24 -88.7125 25 -75.7650
26 -75.5674 27 -75.5871 28 -75.5817 29 -75.5764 30 -76.7288
31 -33.1193 32 -38.8568 33 -38.8662 34 -38.8657 35 -38.8457
36 -40.1095 37 -40.6808 38 -35.8250
E-fermi : 0.9150 XC(G=0): -5.6902 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.2650 2.00000
2 -20.2890 2.00000
3 -20.0930 2.00000
4 -19.7579 2.00000
5 -19.7551 2.00000
6 -19.2586 2.00000
7 -11.0179 2.00000
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9 -9.9989 2.00000
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66 -0.5448 2.00000
67 -0.1021 2.00000
68 0.0363 2.00000
69 0.3985 2.00159
70 0.5229 2.01813
71 0.7358 2.02139
72 1.2394 -0.04412
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90 3.7284 -0.00000
91 3.9277 -0.00000
92 4.0246 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.2649 2.00000
2 -20.1324 2.00000
3 -20.1295 2.00000
4 -20.0928 2.00000
5 -19.4036 2.00000
6 -19.3940 2.00000
7 -10.5467 2.00000
8 -10.4494 2.00000
9 -10.1804 2.00000
10 -9.9184 2.00000
11 -9.6412 2.00000
12 -9.3609 2.00000
13 -9.1633 2.00000
14 -8.7439 2.00000
15 -8.6567 2.00000
16 -8.0709 2.00000
17 -7.9417 2.00000
18 -7.9315 2.00000
19 -7.8125 2.00000
20 -7.3752 2.00000
21 -7.1992 2.00000
22 -7.1025 2.00000
23 -6.8870 2.00000
24 -6.6857 2.00000
25 -6.5348 2.00000
26 -6.3052 2.00000
27 -6.0904 2.00000
28 -6.0873 2.00000
29 -5.7859 2.00000
30 -5.5325 2.00000
31 -5.3289 2.00000
32 -4.9698 2.00000
33 -4.7974 2.00000
34 -4.4204 2.00000
35 -4.2458 2.00000
36 -3.9951 2.00000
37 -3.9838 2.00000
38 -3.8149 2.00000
39 -3.7229 2.00000
40 -3.5588 2.00000
41 -3.4951 2.00000
42 -3.4741 2.00000
43 -3.4045 2.00000
44 -3.3164 2.00000
45 -3.2943 2.00000
46 -3.1077 2.00000
47 -2.9500 2.00000
48 -2.8055 2.00000
49 -2.6558 2.00000
50 -2.6379 2.00000
51 -2.6285 2.00000
52 -2.4487 2.00000
53 -2.3775 2.00000
54 -2.3566 2.00000
55 -2.1966 2.00000
56 -2.0067 2.00000
57 -1.8893 2.00000
58 -1.7296 2.00000
59 -1.7148 2.00000
60 -1.7071 2.00000
61 -1.4702 2.00000
62 -1.3907 2.00000
63 -1.2823 2.00000
64 -1.2543 2.00000
65 -0.9960 2.00000
66 -0.8328 2.00000
67 -0.7786 2.00000
68 -0.7392 2.00000
69 -0.3948 2.00000
70 -0.0761 2.00000
71 0.0771 2.00000
72 1.8595 -0.00000
73 1.9321 -0.00000
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75 2.1234 -0.00000
76 2.4107 -0.00000
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78 2.7786 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.2647 2.00000
2 -20.2574 2.00000
3 -20.0923 2.00000
4 -19.7559 2.00000
5 -19.7532 2.00000
6 -19.3021 2.00000
7 -10.5609 2.00000
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9 -9.7572 2.00000
10 -9.3277 2.00000
11 -9.1533 2.00000
12 -9.0174 2.00000
13 -8.8990 2.00000
14 -8.8621 2.00000
15 -8.8478 2.00000
16 -8.7706 2.00000
17 -8.5795 2.00000
18 -8.4137 2.00000
19 -8.0197 2.00000
20 -7.9244 2.00000
21 -7.6817 2.00000
22 -7.2361 2.00000
23 -6.9240 2.00000
24 -6.8362 2.00000
25 -6.4841 2.00000
26 -6.2417 2.00000
27 -5.9739 2.00000
28 -5.8802 2.00000
29 -5.7522 2.00000
30 -5.4673 2.00000
31 -5.4321 2.00000
32 -5.4034 2.00000
33 -5.2687 2.00000
34 -4.9433 2.00000
35 -4.5579 2.00000
36 -4.3354 2.00000
37 -4.2347 2.00000
38 -4.1602 2.00000
39 -4.1569 2.00000
40 -3.9060 2.00000
41 -3.7252 2.00000
42 -3.5131 2.00000
43 -3.4145 2.00000
44 -3.3883 2.00000
45 -3.1455 2.00000
46 -3.1163 2.00000
47 -2.9994 2.00000
48 -2.8170 2.00000
49 -2.5812 2.00000
50 -2.4846 2.00000
51 -2.3873 2.00000
52 -2.1562 2.00000
53 -1.9924 2.00000
54 -1.8032 2.00000
55 -1.5697 2.00000
56 -1.5225 2.00000
57 -1.4330 2.00000
58 -1.3917 2.00000
59 -1.2338 2.00000
60 -1.1061 2.00000
61 -0.9761 2.00000
62 -0.8613 2.00000
63 -0.8064 2.00000
64 -0.6385 2.00000
65 -0.5191 2.00000
66 -0.4012 2.00000
67 -0.3247 2.00000
68 -0.2808 2.00000
69 -0.0757 2.00000
70 0.0881 2.00000
71 0.3849 2.00115
72 1.5351 -0.00011
73 1.9529 -0.00000
74 2.4095 -0.00000
75 2.5243 -0.00000
76 2.6242 -0.00000
77 2.7093 -0.00000
78 2.7497 -0.00000
79 2.8462 -0.00000
80 2.8943 -0.00000
81 3.0019 -0.00000
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85 3.5640 -0.00000
86 3.6177 -0.00000
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88 3.9294 -0.00000
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90 4.0854 -0.00000
91 4.1467 -0.00000
92 4.3324 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.2644 2.00000
2 -20.1081 2.00000
3 -20.1052 2.00000
4 -20.0920 2.00000
5 -19.4315 2.00000
6 -19.4220 2.00000
7 -10.1871 2.00000
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9 -9.8767 2.00000
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12 -9.1800 2.00000
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14 -8.8295 2.00000
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17 -8.5798 2.00000
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19 -8.4458 2.00000
20 -8.0129 2.00000
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24 -6.8251 2.00000
25 -6.0939 2.00000
26 -5.7719 2.00000
27 -5.6561 2.00000
28 -5.4550 2.00000
29 -5.3423 2.00000
30 -5.1711 2.00000
31 -5.1286 2.00000
32 -4.9977 2.00000
33 -4.9265 2.00000
34 -4.6362 2.00000
35 -4.5408 2.00000
36 -4.2897 2.00000
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39 -3.8124 2.00000
40 -3.7954 2.00000
41 -3.7409 2.00000
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44 -3.3855 2.00000
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50 -2.7211 2.00000
51 -2.6246 2.00000
52 -2.4998 2.00000
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54 -2.2655 2.00000
55 -2.1974 2.00000
56 -2.0537 2.00000
57 -1.8648 2.00000
58 -1.7032 2.00000
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60 -1.3610 2.00000
61 -1.2360 2.00000
62 -1.1817 2.00000
63 -1.0373 2.00000
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66 -0.7272 2.00000
67 -0.5423 2.00000
68 -0.4276 2.00000
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75 2.8229 -0.00000
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77 2.9510 -0.00000
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88 4.2799 -0.00000
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90 4.4053 -0.00000
91 4.4557 -0.00000
92 4.6041 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.012 26.529 0.001 0.001 -0.000 0.001 0.002 -0.000
26.529 37.022 0.001 0.002 -0.000 0.002 0.003 -0.000
0.001 0.001 4.269 -0.000 0.000 7.960 -0.000 0.000
0.001 0.002 -0.000 4.269 0.000 -0.000 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.959
0.001 0.002 7.960 -0.000 0.000 14.851 -0.001 0.000
0.002 0.003 -0.000 7.960 0.000 -0.001 14.851 0.000
-0.000 -0.000 0.000 0.000 7.959 0.000 0.000 14.850
total augmentation occupancy for first ion, spin component: 1
5.675 -2.143 0.021 -0.005 0.002 -0.007 0.004 -0.001
-2.143 0.922 -0.022 -0.013 -0.002 0.006 0.001 0.001
0.021 -0.022 3.043 -0.003 -0.016 -0.685 0.002 0.006
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0.002 -0.002 -0.016 -0.007 2.938 0.006 0.002 -0.655
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0.004 0.001 0.002 -0.669 0.002 -0.001 0.159 -0.001
-0.001 0.001 0.006 0.002 -0.655 -0.002 -0.001 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12154.81822-14740.60945 12216.57281 -113.22339 35.07157 3.62402
Hartree 13633.56814-12517.04022 13563.37158 -27.72718 -4.11558 10.85678
E(xc) -516.58481 -516.92265 -516.18107 -0.32406 0.20403 -0.01469
Local -27563.97226 25491.88616-27540.38995 126.10357 -15.99968 -15.55587
n-local 756.57130 760.72744 756.07184 -1.88753 -0.90980 0.00132
augment -98.18522 -97.45555 -97.68572 0.97297 -0.87083 0.30686
Kinetic 1585.07835 1567.64728 1563.43651 17.92873 -12.72445 -0.62221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.7283936 -0.3323262 -3.3693238 1.8431153 0.6552670 -1.4037800
in kB 4.1567469 -0.5063038 -5.1332134 2.8080127 0.9983087 -2.1386791
external PRESSURE = -0.4942567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.164E+00 0.808E+02 0.195E+01 0.177E+00 -.810E+02 -.244E+01 0.206E-03 0.184E+00 0.550E+00 0.584E-04 0.270E-03 0.876E-05
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0.274E+00 0.783E+02 -.314E+01 -.304E+00 -.786E+02 0.341E+01 -.261E-02 0.255E+00 -.278E+00 0.142E-04 0.251E-03 -.219E-04
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0.369E+00 -.227E+03 0.446E+02 -.578E+00 0.226E+03 -.454E+02 -.352E-01 0.420E+00 0.511E+00 0.282E-04 -.147E-02 -.576E-03
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0.227E+00 -.999E+02 -.178E+01 -.499E-01 0.998E+02 0.144E+01 -.139E+00 0.183E+00 0.325E+00 -.652E-04 0.637E-04 0.169E-04
0.262E+01 0.177E+03 -.500E+02 -.261E+01 -.176E+03 0.516E+02 -.268E-01 -.134E+01 -.168E+01 0.366E-04 0.828E-03 0.506E-04
-.436E+02 -.564E+03 -.451E+02 0.778E+02 0.567E+03 0.580E+02 -.339E+02 -.276E+01 -.128E+02 0.763E-03 -.152E-02 -.944E-05
-.254E+02 0.606E+03 0.504E+02 0.484E+02 -.627E+03 -.570E+02 -.232E+02 0.213E+02 0.667E+01 0.317E-03 0.192E-02 -.245E-03
-.258E+02 0.605E+03 -.501E+02 0.489E+02 -.626E+03 0.565E+02 -.232E+02 0.211E+02 -.653E+01 -.517E-04 0.216E-02 0.139E-03
-.252E+02 0.604E+03 0.503E+02 0.483E+02 -.625E+03 -.568E+02 -.232E+02 0.210E+02 0.670E+01 0.314E-04 0.218E-02 -.155E-03
-.249E+02 0.601E+03 -.502E+02 0.480E+02 -.622E+03 0.566E+02 -.232E+02 0.208E+02 -.654E+01 0.252E-03 0.195E-02 0.262E-03
0.208E+02 -.590E+03 0.779E+02 -.228E+02 0.598E+03 -.119E+03 0.238E+01 -.821E+01 0.412E+02 -.571E-02 -.127E-02 -.153E-02
-.247E+02 -.180E+03 -.192E+02 0.279E+02 0.179E+03 0.199E+02 -.275E+01 0.199E+01 -.656E+00 -.803E-03 0.140E-03 -.241E-03
0.408E+02 0.104E+03 -.310E+02 -.458E+02 -.104E+03 0.355E+02 0.516E+01 0.619E+00 -.463E+01 0.168E-03 0.298E-03 -.138E-03
0.406E+02 0.104E+03 0.310E+02 -.457E+02 -.104E+03 -.355E+02 0.515E+01 0.647E+00 0.463E+01 -.192E-03 0.296E-03 -.162E-03
0.409E+02 0.104E+03 -.308E+02 -.459E+02 -.105E+03 0.353E+02 0.516E+01 0.700E+00 -.460E+01 -.137E-03 0.304E-03 0.919E-04
0.406E+02 0.104E+03 0.305E+02 -.456E+02 -.105E+03 -.350E+02 0.513E+01 0.710E+00 0.458E+01 -.889E-05 0.300E-03 -.780E-05
0.626E+02 -.142E+03 -.144E+02 -.694E+02 0.147E+03 0.155E+02 0.659E+01 -.512E+01 -.113E+01 -.560E-03 0.285E-03 0.110E-03
0.138E+02 -.144E+03 -.601E+02 -.153E+02 0.150E+03 0.660E+02 0.113E+01 -.556E+01 -.597E+01 -.501E-03 -.668E-04 -.210E-03
0.498E+01 -.936E+02 0.154E+02 -.520E+01 0.962E+02 -.179E+02 0.420E+00 -.196E+01 0.231E+01 0.143E-03 0.588E-04 0.225E-04
-----------------------------------------------------------------------------------------------
0.966E+02 -.561E+02 -.270E+02 0.355E-14 -.270E-12 0.568E-13 -.966E+02 0.561E+02 0.270E+02 -.627E-02 0.813E-02 -.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27093 6.19977 1.94769 0.012257 -0.030152 0.051358
1.26067 8.12253 0.61045 0.023026 0.029432 -0.035451
3.18835 6.20192 3.33729 0.017209 0.088676 0.017243
3.18513 8.15473 4.67790 -0.034673 -0.012678 -0.030284
1.27788 13.83784 1.98087 -0.459071 -0.254823 0.135860
3.10498 13.99993 3.50422 0.019214 0.055005 -0.069153
1.21139 11.92183 0.64418 -0.205502 -0.040862 -0.091986
3.11537 11.98620 4.69200 -0.043930 -0.073819 0.269253
1.24278 10.01187 1.98714 0.054107 0.052263 -0.056052
1.30061 4.23230 0.62602 0.005179 -0.058711 -0.024440
3.18549 10.08266 3.30435 -0.112035 -0.035968 -0.023836
3.21619 4.22279 4.66518 0.028732 0.024761 -0.020465
5.10771 6.21321 1.95035 -0.029355 -0.088977 0.046336
5.09640 8.14666 0.62171 -0.067718 -0.103900 -0.081217
7.02177 6.23680 3.34096 -0.033197 -0.068826 -0.005944
7.00261 8.17676 4.68300 0.008115 -0.132439 -0.004486
4.91942 13.86119 1.95144 0.262850 0.031899 0.162231
6.93555 14.05804 3.28153 -0.244980 -0.607149 -0.343157
5.05734 11.98591 0.58834 0.015188 0.071449 -0.196550
6.96387 12.07119 4.64266 0.150965 0.115151 0.098943
5.10103 10.06832 1.94833 -0.088285 0.107459 0.068153
5.13650 4.23490 0.62392 -0.007620 -0.018833 -0.001074
6.99167 10.09891 3.33445 0.037479 0.122860 -0.016658
7.05125 4.24926 4.66068 -0.017172 -0.014466 0.008728
7.00266 15.44522 4.19008 0.348837 0.233874 0.176612
1.37745 2.92081 1.69276 -0.127297 -0.065515 0.129439
3.29319 2.91662 3.59000 -0.114487 -0.015718 -0.113411
5.21350 2.92217 1.69205 -0.130611 -0.025384 0.144868
7.12670 2.94168 3.58896 -0.139898 -0.039209 -0.170036
3.27569 16.58998 1.67588 0.356502 0.069278 0.153921
3.62326 15.35523 2.11409 0.463379 0.118783 0.028977
0.61703 2.86221 2.35440 0.110846 -0.006207 -0.079077
2.53306 2.85384 2.92795 0.105373 0.000413 0.089280
4.45123 2.85176 2.35151 0.132728 0.014995 -0.113860
6.36436 2.86924 2.92866 0.137742 0.017876 0.111904
6.22993 16.01452 4.30228 -0.241210 -0.028464 0.005036
3.13797 17.22894 2.39924 -0.388613 -0.001833 -0.053363
1.12060 14.81170 0.88064 0.195929 0.569759 -0.167643
-----------------------------------------------------------------------------------
total drift: 0.016847 -0.013883 0.027994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.0521301367 eV
energy without entropy= -205.0593961615 energy(sigma->0) = -205.05455214
d Force = 0.4944215E-01[ 0.359E-01, 0.630E-01] d Energy = 0.4942490E-01 0.173E-04
d Force = 0.1265183E+02[ 0.127E+02, 0.126E+02] d Ewald = 0.1265100E+02 0.832E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.049425 1 .order -0.049442 -0.062979 -0.035905
(g-gl).g = 0.235E+00 g.g = 0.280E+00 gl.gl = 0.177E+00
g(Force) = 0.280E+00 g(Stress)= 0.000E+00 ortho =-0.124E-02
gamma = 1.32424
trial = 0.22613
opt step = 0.52601 (harmonic = 0.52601) maximal distance =0.06106440
next E = -205.075955 (d E = -0.07325)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1201449E-01 (-0.1305636E+01)
number of electron 142.0000032 magnetization
augmentation part -1.4267160 magnetization
free energy = -0.205040105905E+03 energy without entropy= -0.205046492747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3835908E-01 (-0.4339373E-01)
number of electron 142.0000032 magnetization
augmentation part -1.4209616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
0.8010
free energy = -0.205078464985E+03 energy without entropy= -0.205084952371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1615620E-02 (-0.1077311E-02)
number of electron 142.0000032 magnetization
augmentation part -1.4272276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
1.2524 1.2524
free energy = -0.205076849365E+03 energy without entropy= -0.205083304736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7172440E-03 (-0.5096094E-03)
number of electron 142.0000032 magnetization
augmentation part -1.4276978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
2.0274 0.9803 0.8278
free energy = -0.205076132121E+03 energy without entropy= -0.205082594457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2266988E-03 (-0.1885853E-03)
number of electron 142.0000032 magnetization
augmentation part -1.4274654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.3487 0.8671 1.0496 1.0496
free energy = -0.205076358820E+03 energy without entropy= -0.205082838578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.1958836E-04 (-0.7737605E-04)
number of electron 142.0000032 magnetization
augmentation part -1.4289373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.4202 1.1335 1.1335 0.8809 0.8809
free energy = -0.205076378408E+03 energy without entropy= -0.205082878096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3662423E-04 (-0.1676319E-04)
number of electron 142.0000032 magnetization
augmentation part -1.4292147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
2.4721 1.2029 1.2029 0.8469 0.9994 0.9994
free energy = -0.205076415032E+03 energy without entropy= -0.205082915796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.1927140E-04 (-0.2672493E-05)
number of electron 142.0000032 magnetization
augmentation part -1.4288660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
2.5242 1.4778 1.4778 1.0567 1.0567 0.8814 1.0373
free energy = -0.205076434304E+03 energy without entropy= -0.205082931238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3578447E-04 (-0.2379478E-05)
number of electron 142.0000032 magnetization
augmentation part -1.4287036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.7245 1.4900 1.4900 1.0569 1.0569 0.8742 0.9788 0.9788
free energy = -0.205076470088E+03 energy without entropy= -0.205082963072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.1154128E-04 (-0.3414954E-06)
number of electron 142.0000032 magnetization
augmentation part -1.4286704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3525
2.6559 2.0153 1.2488 1.2488 1.0863 1.0863 0.8443 0.9934 0.9934
free energy = -0.205076481629E+03 energy without entropy= -0.205082976208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.1238022E-04 (-0.6190668E-06)
number of electron 142.0000032 magnetization
augmentation part -1.4286753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.7013 1.9200 1.1534 1.1534 1.1452 1.1452 0.9047 0.9047 0.8151 0.8151
free energy = -0.205076494010E+03 energy without entropy= -0.205082989964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3355488E-05 (-0.8474622E-07)
number of electron 142.0000032 magnetization
augmentation part -1.4286753 magnetization
free energy = -0.205076497365E+03 energy without entropy= -0.205082992414E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3161 2 -88.3159 3 -88.3487 4 -88.3722 5 -88.1880
6 -88.1569 7 -88.1510 8 -88.5183 9 -88.2359 10 -88.7250
11 -88.3533 12 -88.7518 13 -88.3220 14 -88.3269 15 -88.3396
16 -88.3526 17 -88.0556 18 -88.8884 19 -88.2714 20 -88.2054
21 -88.3270 22 -88.7393 23 -88.3336 24 -88.7374 25 -75.6897
26 -75.5616 27 -75.5774 28 -75.5701 29 -75.5691 30 -76.7611
31 -33.1328 32 -38.9226 33 -38.9246 34 -38.9360 35 -38.9241
36 -40.2502 37 -40.7972 38 -35.8766
E-fermi : 0.8895 XC(G=0): -5.6855 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3071 2.00000
2 -20.3064 2.00000
3 -20.0592 2.00000
4 -19.7720 2.00000
5 -19.7691 2.00000
6 -19.2677 2.00000
7 -11.0364 2.00000
8 -10.5837 2.00000
9 -10.0232 2.00000
10 -9.5049 2.00000
11 -9.1082 2.00000
12 -9.0080 2.00000
13 -8.9952 2.00000
14 -8.8162 2.00000
15 -8.6192 2.00000
16 -8.4442 2.00000
17 -8.2449 2.00000
18 -8.1182 2.00000
19 -7.7904 2.00000
20 -7.7330 2.00000
21 -7.4312 2.00000
22 -7.3169 2.00000
23 -6.9699 2.00000
24 -6.7510 2.00000
25 -6.4451 2.00000
26 -6.2177 2.00000
27 -6.2067 2.00000
28 -5.9711 2.00000
29 -5.6429 2.00000
30 -5.5183 2.00000
31 -5.2733 2.00000
32 -5.1921 2.00000
33 -4.9388 2.00000
34 -4.9336 2.00000
35 -4.5342 2.00000
36 -4.2500 2.00000
37 -4.1753 2.00000
38 -3.7678 2.00000
39 -3.6609 2.00000
40 -3.6097 2.00000
41 -3.6087 2.00000
42 -3.5442 2.00000
43 -3.3026 2.00000
44 -3.1915 2.00000
45 -3.1883 2.00000
46 -3.0882 2.00000
47 -3.0594 2.00000
48 -2.8271 2.00000
49 -2.7715 2.00000
50 -2.7347 2.00000
51 -2.5547 2.00000
52 -2.3672 2.00000
53 -2.2980 2.00000
54 -2.2150 2.00000
55 -2.0444 2.00000
56 -1.8749 2.00000
57 -1.8567 2.00000
58 -1.6282 2.00000
59 -1.5795 2.00000
60 -1.3846 2.00000
61 -1.3273 2.00000
62 -1.1863 2.00000
63 -0.9546 2.00000
64 -0.8640 2.00000
65 -0.7435 2.00000
66 -0.5674 2.00000
67 -0.1219 2.00000
68 0.0044 2.00000
69 0.3791 2.00183
70 0.5047 2.02028
71 0.7175 2.00770
72 1.2377 -0.03358
73 1.6938 -0.00000
74 1.7338 -0.00000
75 1.8754 -0.00000
76 1.9683 -0.00000
77 2.0943 -0.00000
78 2.2295 -0.00000
79 2.3794 -0.00000
80 2.4793 -0.00000
81 2.8144 -0.00000
82 2.9376 -0.00000
83 2.9706 -0.00000
84 3.1089 -0.00000
85 3.2424 -0.00000
86 3.5234 -0.00000
87 3.5739 -0.00000
88 3.5935 -0.00000
89 3.6926 -0.00000
90 3.7429 -0.00000
91 3.9170 -0.00000
92 4.0138 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3070 2.00000
2 -20.1496 2.00000
3 -20.1454 2.00000
4 -20.0589 2.00000
5 -19.4120 2.00000
6 -19.4069 2.00000
7 -10.5625 2.00000
8 -10.4702 2.00000
9 -10.2022 2.00000
10 -9.9425 2.00000
11 -9.6768 2.00000
12 -9.3794 2.00000
13 -9.2161 2.00000
14 -8.7434 2.00000
15 -8.6761 2.00000
16 -8.0744 2.00000
17 -7.9675 2.00000
18 -7.9556 2.00000
19 -7.8242 2.00000
20 -7.3890 2.00000
21 -7.2200 2.00000
22 -7.1202 2.00000
23 -6.8997 2.00000
24 -6.7021 2.00000
25 -6.5541 2.00000
26 -6.3163 2.00000
27 -6.1078 2.00000
28 -6.1032 2.00000
29 -5.7983 2.00000
30 -5.5376 2.00000
31 -5.3195 2.00000
32 -4.9638 2.00000
33 -4.7962 2.00000
34 -4.4352 2.00000
35 -4.2387 2.00000
36 -3.9900 2.00000
37 -3.9804 2.00000
38 -3.8377 2.00000
39 -3.6991 2.00000
40 -3.5228 2.00000
41 -3.4896 2.00000
42 -3.4461 2.00000
43 -3.4129 2.00000
44 -3.3274 2.00000
45 -3.3096 2.00000
46 -3.1146 2.00000
47 -2.9570 2.00000
48 -2.8147 2.00000
49 -2.6684 2.00000
50 -2.6480 2.00000
51 -2.6443 2.00000
52 -2.4654 2.00000
53 -2.3949 2.00000
54 -2.3744 2.00000
55 -2.2195 2.00000
56 -2.0177 2.00000
57 -1.9103 2.00000
58 -1.7551 2.00000
59 -1.7393 2.00000
60 -1.7224 2.00000
61 -1.4842 2.00000
62 -1.4089 2.00000
63 -1.2946 2.00000
64 -1.2699 2.00000
65 -1.0177 2.00000
66 -0.8559 2.00000
67 -0.8023 2.00000
68 -0.7592 2.00000
69 -0.4108 2.00000
70 -0.1084 2.00000
71 0.0521 2.00000
72 1.8403 -0.00000
73 1.9087 -0.00000
74 1.9971 -0.00000
75 2.1092 -0.00000
76 2.3984 -0.00000
77 2.6163 -0.00000
78 2.7576 -0.00000
79 2.9310 -0.00000
80 3.0233 -0.00000
81 3.3642 -0.00000
82 3.4272 -0.00000
83 3.5600 -0.00000
84 3.6238 -0.00000
85 3.7013 -0.00000
86 3.7838 -0.00000
87 3.9312 -0.00000
88 4.0018 -0.00000
89 4.1980 -0.00000
90 4.2678 -0.00000
91 4.3370 -0.00000
92 4.3963 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3068 2.00000
2 -20.2755 2.00000
3 -20.0585 2.00000
4 -19.7701 2.00000
5 -19.7672 2.00000
6 -19.3103 2.00000
7 -10.5790 2.00000
8 -10.2396 2.00000
9 -9.7881 2.00000
10 -9.3695 2.00000
11 -9.1806 2.00000
12 -9.0301 2.00000
13 -8.9168 2.00000
14 -8.8879 2.00000
15 -8.8699 2.00000
16 -8.7842 2.00000
17 -8.5968 2.00000
18 -8.4224 2.00000
19 -8.0455 2.00000
20 -7.9302 2.00000
21 -7.6874 2.00000
22 -7.2582 2.00000
23 -6.9446 2.00000
24 -6.8483 2.00000
25 -6.5017 2.00000
26 -6.2538 2.00000
27 -5.9868 2.00000
28 -5.8899 2.00000
29 -5.7722 2.00000
30 -5.4825 2.00000
31 -5.4530 2.00000
32 -5.4166 2.00000
33 -5.2605 2.00000
34 -4.9526 2.00000
35 -4.5551 2.00000
36 -4.3400 2.00000
37 -4.2465 2.00000
38 -4.1595 2.00000
39 -4.1563 2.00000
40 -3.8844 2.00000
41 -3.7076 2.00000
42 -3.4617 2.00000
43 -3.4064 2.00000
44 -3.3859 2.00000
45 -3.1472 2.00000
46 -3.1131 2.00000
47 -2.9955 2.00000
48 -2.8229 2.00000
49 -2.5979 2.00000
50 -2.4891 2.00000
51 -2.4000 2.00000
52 -2.1761 2.00000
53 -2.0117 2.00000
54 -1.8245 2.00000
55 -1.5898 2.00000
56 -1.5444 2.00000
57 -1.4523 2.00000
58 -1.4098 2.00000
59 -1.2510 2.00000
60 -1.1264 2.00000
61 -0.9966 2.00000
62 -0.8818 2.00000
63 -0.8284 2.00000
64 -0.6653 2.00000
65 -0.5403 2.00000
66 -0.4261 2.00000
67 -0.3441 2.00000
68 -0.3004 2.00000
69 -0.0961 2.00000
70 0.0565 2.00000
71 0.3674 2.00140
72 1.5163 -0.00009
73 1.9332 -0.00000
74 2.3888 -0.00000
75 2.5095 -0.00000
76 2.6074 -0.00000
77 2.6867 -0.00000
78 2.7308 -0.00000
79 2.8250 -0.00000
80 2.8752 -0.00000
81 2.9823 -0.00000
82 3.0535 -0.00000
83 3.1133 -0.00000
84 3.3906 -0.00000
85 3.5406 -0.00000
86 3.5956 -0.00000
87 3.8291 -0.00000
88 3.9210 -0.00000
89 3.9549 -0.00000
90 4.0674 -0.00000
91 4.1348 -0.00000
92 4.3402 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3065 2.00000
2 -20.1258 2.00000
3 -20.1217 2.00000
4 -20.0582 2.00000
5 -19.4394 2.00000
6 -19.4343 2.00000
7 -10.2059 2.00000
8 -10.0280 2.00000
9 -9.9050 2.00000
10 -9.5907 2.00000
11 -9.4604 2.00000
12 -9.1939 2.00000
13 -9.0847 2.00000
14 -8.8515 2.00000
15 -8.8317 2.00000
16 -8.6593 2.00000
17 -8.6001 2.00000
18 -8.5125 2.00000
19 -8.4615 2.00000
20 -8.0207 2.00000
21 -8.0087 2.00000
22 -7.5480 2.00000
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29 -5.3531 2.00000
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32 -5.0074 2.00000
33 -4.9234 2.00000
34 -4.6325 2.00000
35 -4.5412 2.00000
36 -4.2970 2.00000
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48 -2.9701 2.00000
49 -2.8509 2.00000
50 -2.7352 2.00000
51 -2.6347 2.00000
52 -2.5104 2.00000
53 -2.4449 2.00000
54 -2.2783 2.00000
55 -2.2144 2.00000
56 -2.0659 2.00000
57 -1.8848 2.00000
58 -1.7214 2.00000
59 -1.5488 2.00000
60 -1.3842 2.00000
61 -1.2534 2.00000
62 -1.2034 2.00000
63 -1.0602 2.00000
64 -0.9970 2.00000
65 -0.8099 2.00000
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67 -0.5651 2.00000
68 -0.4479 2.00000
69 -0.3107 2.00000
70 -0.1221 2.00000
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72 2.3472 -0.00000
73 2.4251 -0.00000
74 2.7384 -0.00000
75 2.8010 -0.00000
76 2.8724 -0.00000
77 2.9367 -0.00000
78 3.0241 -0.00000
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80 3.2607 -0.00000
81 3.4616 -0.00000
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88 4.2614 -0.00000
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90 4.3995 -0.00000
91 4.4578 -0.00000
92 4.5978 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.015 26.533 0.001 0.001 -0.000 0.001 0.002 -0.000
26.533 37.028 0.001 0.002 -0.000 0.002 0.003 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.000 0.000
0.001 0.002 -0.000 4.270 0.000 -0.000 7.961 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.960
0.001 0.002 7.961 -0.000 0.000 14.852 -0.001 0.000
0.002 0.003 -0.000 7.961 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.676 -2.144 0.020 -0.008 -0.000 -0.006 0.005 -0.000
-2.144 0.922 -0.022 -0.011 -0.000 0.006 0.001 0.000
0.020 -0.022 3.041 0.002 -0.016 -0.685 0.001 0.006
-0.008 -0.011 0.002 2.959 -0.009 0.001 -0.669 0.003
-0.000 -0.000 -0.016 -0.009 2.939 0.006 0.003 -0.656
-0.006 0.006 -0.685 0.001 0.006 0.163 -0.001 -0.002
0.005 0.001 0.001 -0.669 0.003 -0.001 0.159 -0.001
-0.000 0.000 0.006 0.003 -0.656 -0.002 -0.001 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12141.77190-14721.17767 12193.38370 -118.19668 35.03330 -0.79799
Hartree 13614.74448-12494.55683 13541.14861 -29.35265 -3.88068 9.99416
E(xc) -516.69189 -517.01293 -516.29943 -0.34084 0.21479 -0.04504
Local -27530.20095 25449.45870-27495.17693 131.45279 -16.06609 -11.45187
n-local 756.13259 760.15012 755.58531 -1.79634 -1.14647 0.24647
augment -98.20777 -97.37787 -97.61544 1.02617 -0.86751 0.34594
Kinetic 1585.15783 1568.00572 1564.62784 18.67139 -12.63039 0.32025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1408532 -1.0760944 -2.9116685 1.4638328 0.6569607 -1.3880836
in kB 6.3086494 -1.6394452 -4.4359689 2.2301703 1.0008891 -2.1147653
external PRESSURE = 0.0777451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.316E+00 0.806E+02 0.190E+01 0.327E+00 -.809E+02 -.241E+01 0.164E-01 0.217E+00 0.552E+00 0.239E-04 0.149E-03 -.237E-04
-.643E+00 -.403E+01 0.117E+01 0.606E+00 0.436E+01 -.949E+00 0.752E-01 -.275E+00 -.236E+00 0.421E-06 -.788E-04 0.277E-04
0.140E+00 0.796E+02 -.322E+01 -.661E-01 -.800E+02 0.347E+01 -.619E-01 0.463E+00 -.240E+00 -.631E-05 0.114E-03 0.248E-04
0.156E+00 -.690E+01 0.122E+01 -.950E-01 0.693E+01 -.891E+00 -.105E+00 -.790E-01 -.356E+00 0.129E-05 -.106E-03 -.410E-05
0.489E+01 -.274E+03 0.757E+00 -.694E+01 0.274E+03 -.340E+01 0.157E+01 -.925E+00 0.291E+01 0.214E-03 -.331E-03 0.220E-04
0.105E+02 -.281E+03 -.499E+02 -.989E+01 0.282E+03 0.476E+02 -.558E+00 -.179E+01 0.221E+01 -.591E-04 -.425E-03 0.304E-04
0.291E+01 -.184E+03 0.220E+01 -.254E+01 0.185E+03 -.168E+01 -.599E+00 -.572E+00 -.685E+00 0.991E-05 -.191E-03 -.670E-04
0.473E+00 -.191E+03 0.195E+01 -.768E+00 0.190E+03 -.435E+00 0.317E+00 0.142E+01 -.126E+01 0.546E-04 -.833E-04 -.240E-04
-.106E+00 -.926E+02 -.101E+01 0.520E-01 0.930E+02 0.676E+00 0.949E-01 -.436E+00 0.306E+00 -.310E-04 -.593E-04 0.220E-05
0.200E+01 0.180E+03 0.504E+02 -.200E+01 -.179E+03 -.518E+02 0.112E-01 -.172E+01 0.154E+01 -.125E-04 0.114E-02 -.306E-03
-.969E+00 -.983E+02 -.657E+00 0.781E+00 0.983E+02 0.508E+00 0.955E-01 0.213E-01 0.777E-01 0.428E-04 -.389E-05 -.822E-05
0.198E+01 0.181E+03 -.499E+02 -.198E+01 -.179E+03 0.516E+02 0.328E-01 -.159E+01 -.177E+01 0.142E-04 0.848E-03 0.417E-04
0.739E+00 0.802E+02 0.238E+01 -.698E+00 -.804E+02 -.271E+01 -.839E-01 0.992E-01 0.385E+00 -.246E-04 0.119E-03 -.121E-04
0.740E+00 -.518E+01 -.114E+00 -.694E+00 0.539E+01 0.921E-03 -.131E+00 -.277E+00 0.444E-01 0.363E-05 -.531E-04 0.156E-04
0.229E+00 0.781E+02 -.308E+01 -.260E+00 -.784E+02 0.338E+01 -.116E-02 0.232E+00 -.300E+00 0.843E-05 0.111E-03 0.632E-05
-.141E+00 -.807E+01 0.815E+00 0.723E-01 0.817E+01 -.608E+00 0.927E-01 -.225E+00 -.216E+00 0.425E-05 -.287E-04 0.971E-05
-.242E+02 -.263E+03 0.211E+02 0.233E+02 0.264E+03 -.208E+02 0.120E+01 -.130E+01 -.628E-01 -.269E-03 -.811E-03 0.283E-04
-.965E-02 -.228E+03 0.425E+02 -.126E+00 0.227E+03 -.435E+02 -.163E+00 0.107E+01 0.950E+00 0.181E-03 -.442E-03 0.322E-03
-.170E+01 -.188E+03 0.171E+01 0.196E+01 0.189E+03 -.175E+01 -.211E+00 -.425E+00 -.210E+00 0.194E-05 -.219E-03 -.184E-04
-.128E+01 -.190E+03 -.145E+01 0.100E+01 0.191E+03 0.134E+01 0.392E+00 -.626E+00 0.186E+00 -.430E-04 -.322E-03 -.173E-04
-.435E+00 -.976E+02 0.179E+00 0.469E+00 0.976E+02 -.187E+00 -.118E+00 0.238E+00 0.900E-01 0.347E-04 0.202E-04 0.856E-06
0.263E+01 0.179E+03 0.497E+02 -.261E+01 -.178E+03 -.514E+02 -.450E-01 -.167E+01 0.173E+01 -.184E-04 0.808E-03 -.629E-04
0.443E+00 -.100E+03 -.184E+01 -.255E+00 0.100E+03 0.150E+01 -.160E+00 0.277E+00 0.349E+00 -.318E-04 0.421E-04 0.303E-04
0.244E+01 0.178E+03 -.496E+02 -.244E+01 -.176E+03 0.513E+02 -.253E-01 -.151E+01 -.179E+01 -.129E-04 0.900E-03 0.131E-03
-.456E+02 -.561E+03 -.434E+02 0.810E+02 0.563E+03 0.553E+02 -.343E+02 -.243E+01 -.120E+02 0.246E-02 -.335E-02 0.375E-03
-.260E+02 0.605E+03 0.515E+02 0.494E+02 -.627E+03 -.584E+02 -.234E+02 0.213E+02 0.677E+01 -.585E-04 0.245E-02 -.241E-03
-.263E+02 0.605E+03 -.512E+02 0.498E+02 -.625E+03 0.580E+02 -.234E+02 0.211E+02 -.663E+01 0.168E-03 0.234E-02 0.391E-03
-.257E+02 0.604E+03 0.515E+02 0.493E+02 -.625E+03 -.584E+02 -.235E+02 0.209E+02 0.682E+01 0.176E-03 0.237E-02 -.436E-03
-.255E+02 0.601E+03 -.515E+02 0.490E+02 -.621E+03 0.583E+02 -.234E+02 0.208E+02 -.669E+01 0.136E-03 0.226E-02 0.404E-03
0.188E+02 -.587E+03 0.777E+02 -.187E+02 0.595E+03 -.119E+03 0.359E+00 -.797E+01 0.411E+02 -.541E-02 -.307E-02 -.999E-03
-.248E+02 -.181E+03 -.196E+02 0.279E+02 0.179E+03 0.202E+02 -.271E+01 0.220E+01 -.673E+00 -.632E-03 -.110E-02 0.611E-04
0.415E+02 0.103E+03 -.316E+02 -.469E+02 -.104E+03 0.364E+02 0.532E+01 0.616E+00 -.477E+01 -.267E-03 0.325E-03 0.221E-03
0.412E+02 0.104E+03 0.315E+02 -.466E+02 -.104E+03 -.363E+02 0.530E+01 0.654E+00 0.475E+01 0.451E-04 0.334E-03 0.708E-04
0.417E+02 0.104E+03 -.315E+02 -.471E+02 -.105E+03 0.363E+02 0.534E+01 0.709E+00 -.475E+01 -.296E-04 0.341E-03 0.223E-04
0.415E+02 0.104E+03 0.312E+02 -.469E+02 -.105E+03 -.360E+02 0.532E+01 0.720E+00 0.474E+01 -.120E-03 0.333E-03 -.886E-04
0.642E+02 -.142E+03 -.152E+02 -.722E+02 0.148E+03 0.166E+02 0.702E+01 -.537E+01 -.125E+01 0.456E-03 -.677E-03 -.176E-04
0.183E+02 -.145E+03 -.598E+02 -.203E+02 0.151E+03 0.661E+02 0.158E+01 -.575E+01 -.607E+01 -.519E-03 -.807E-04 0.165E-03
0.465E+01 -.939E+02 0.154E+02 -.491E+01 0.965E+02 -.180E+02 0.451E+00 -.198E+01 0.236E+01 0.108E-03 -.715E-04 -.445E-04
-----------------------------------------------------------------------------------------------
0.985E+02 -.561E+02 -.278E+02 -.533E-14 -.497E-12 0.355E-14 -.985E+02 0.561E+02 0.278E+02 -.340E-02 0.350E-02 0.341E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26947 6.19540 1.94873 0.026915 -0.006425 0.043823
1.25868 8.11681 0.60779 0.037339 0.055407 -0.013652
3.18849 6.20253 3.33722 0.010895 0.093964 0.016912
3.18524 8.15681 4.67809 -0.044831 -0.050711 -0.029965
1.27530 13.83980 1.97442 -0.476375 -0.318125 0.266038
3.08751 14.00901 3.49564 0.080764 0.023000 -0.037086
1.21220 11.92308 0.65306 -0.233654 -0.080220 -0.170286
3.10504 11.99014 4.68821 0.020870 -0.011963 0.260590
1.24385 10.00898 1.98480 0.040291 0.016352 -0.031720
1.29996 4.23128 0.62480 0.012817 -0.151794 0.063562
3.18202 10.08412 3.30807 -0.092995 -0.049953 -0.070865
3.21610 4.22370 4.66600 0.030739 -0.067518 -0.105666
5.10857 6.21153 1.95061 -0.043822 -0.095906 0.051824
5.09685 8.14146 0.62014 -0.086159 -0.068914 -0.069469
7.02107 6.23542 3.34113 -0.032604 -0.075322 -0.010392
7.00083 8.17408 4.68141 0.023467 -0.123203 -0.008981
4.91845 13.85869 1.95008 0.274267 0.024898 0.199486
6.93894 14.04241 3.27394 -0.298967 -0.194485 -0.072977
5.04810 11.98737 0.58713 0.047390 0.022847 -0.249647
6.96643 12.07059 4.64906 0.112002 0.043913 0.076919
5.09701 10.06330 1.94688 -0.084511 0.159562 0.081032
5.13703 4.23592 0.62309 -0.020726 -0.129888 0.087101
6.99148 10.09384 3.33171 0.027903 0.186779 0.007524
7.05122 4.25044 4.66171 -0.025069 -0.128240 -0.084682
6.99852 15.44894 4.18513 1.075621 -0.631062 -0.152016
1.37507 2.91809 1.69646 0.058341 0.036748 -0.138106
3.29073 2.91484 3.58682 0.057002 0.094050 0.145842
5.21086 2.92039 1.69594 0.074708 0.093239 -0.147689
7.12394 2.94032 3.58481 0.085230 0.083276 0.138098
3.30979 16.61015 1.69102 0.492042 -0.371947 -0.139736
3.65808 15.37237 2.12847 0.366068 0.310439 0.002657
0.61950 2.86224 2.35280 -0.075501 -0.027971 0.073826
2.53521 2.85352 2.92967 -0.064965 -0.017479 -0.049117
4.45394 2.85179 2.34938 -0.070154 -0.007540 0.051286
6.36733 2.86987 2.93107 -0.082779 -0.008826 -0.066944
6.23525 16.00278 4.30223 -0.952272 0.459526 0.095907
3.12518 17.24365 2.39674 -0.456695 0.228468 0.268940
1.10829 14.80377 0.87895 0.187407 0.685023 -0.282373
-----------------------------------------------------------------------------------
total drift: 0.028158 0.005080 0.014553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.0764973652 eV
energy without entropy= -205.0829924145 energy(sigma->0) = -205.07866238
d Force = 0.2459139E-01[ 0.157E-02, 0.476E-01] d Energy = 0.2436723E-01 0.224E-03
d Force = 0.1680522E+02[ 0.168E+02, 0.168E+02] d Ewald = 0.1680361E+02 0.161E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3055521E-01 (-0.1001622E+01)
number of electron 142.0000005 magnetization
augmentation part -1.4298171 magnetization
free energy = -0.205107049221E+03 energy without entropy= -0.205112515715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2632626E-01 (-0.2955925E-01)
number of electron 142.0000005 magnetization
augmentation part -1.4323913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7713
0.7713
free energy = -0.205133375482E+03 energy without entropy= -0.205139046009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1230277E-02 (-0.5777581E-03)
number of electron 142.0000005 magnetization
augmentation part -1.4308469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
1.2425 1.4187
free energy = -0.205132145206E+03 energy without entropy= -0.205137833911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3612227E-03 (-0.4912739E-03)
number of electron 142.0000005 magnetization
augmentation part -1.4319528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
1.8352 1.0216 0.8240
free energy = -0.205131783983E+03 energy without entropy= -0.205137470730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7679906E-04 (-0.1175381E-03)
number of electron 142.0000005 magnetization
augmentation part -1.4322704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
2.3806 0.8193 1.1392 1.1392
free energy = -0.205131860782E+03 energy without entropy= -0.205137583007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.4941648E-04 (-0.5994345E-04)
number of electron 142.0000005 magnetization
augmentation part -1.4314815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.3501 0.9168 0.9168 1.0401 1.0401
free energy = -0.205131910198E+03 energy without entropy= -0.205137666774E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1355707E-05 (-0.7986501E-05)
number of electron 142.0000005 magnetization
augmentation part -1.4314815 magnetization
free energy = -0.205131911554E+03 energy without entropy= -0.205137655609E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3180 2 -88.3176 3 -88.3501 4 -88.3722 5 -88.1682
6 -88.1459 7 -88.1470 8 -88.5170 9 -88.2361 10 -88.7275
11 -88.3538 12 -88.7542 13 -88.3241 14 -88.3306 15 -88.3401
16 -88.3518 17 -88.0598 18 -88.8673 19 -88.2739 20 -88.2004
21 -88.3311 22 -88.7407 23 -88.3315 24 -88.7397 25 -75.6280
26 -75.5612 27 -75.5753 28 -75.5686 29 -75.5693 30 -76.8186
31 -33.1353 32 -38.9535 33 -38.9524 34 -38.9733 35 -38.9649
36 -40.0084 37 -40.7640 38 -35.8424
E-fermi : 0.8789 XC(G=0): -5.6921 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3358 2.00000
2 -20.3201 2.00000
3 -19.9053 2.00000
4 -19.7851 2.00000
5 -19.7821 2.00000
6 -19.2796 2.00000
7 -11.0331 2.00000
8 -10.5785 2.00000
9 -10.0221 2.00000
10 -9.5351 2.00000
11 -9.0747 2.00000
12 -9.0129 2.00000
13 -8.9957 2.00000
14 -8.7922 2.00000
15 -8.6227 2.00000
16 -8.4277 2.00000
17 -8.2407 2.00000
18 -8.1200 2.00000
19 -7.7761 2.00000
20 -7.7513 2.00000
21 -7.4293 2.00000
22 -7.3131 2.00000
23 -6.9600 2.00000
24 -6.7463 2.00000
25 -6.4423 2.00000
26 -6.2197 2.00000
27 -6.2086 2.00000
28 -5.9654 2.00000
29 -5.6446 2.00000
30 -5.5199 2.00000
31 -5.2660 2.00000
32 -5.2047 2.00000
33 -4.9419 2.00000
34 -4.9368 2.00000
35 -4.5265 2.00000
36 -4.2877 2.00000
37 -4.1781 2.00000
38 -3.7451 2.00000
39 -3.6522 2.00000
40 -3.6102 2.00000
41 -3.6090 2.00000
42 -3.5093 2.00000
43 -3.2945 2.00000
44 -3.1926 2.00000
45 -3.1878 2.00000
46 -3.0723 2.00000
47 -3.0471 2.00000
48 -2.8214 2.00000
49 -2.7662 2.00000
50 -2.7329 2.00000
51 -2.5509 2.00000
52 -2.3631 2.00000
53 -2.2950 2.00000
54 -2.2146 2.00000
55 -2.0447 2.00000
56 -1.8745 2.00000
57 -1.8550 2.00000
58 -1.6238 2.00000
59 -1.5835 2.00000
60 -1.3816 2.00000
61 -1.3261 2.00000
62 -1.1937 2.00000
63 -0.9549 2.00000
64 -0.8688 2.00000
65 -0.7479 2.00000
66 -0.5698 2.00000
67 -0.1179 2.00000
68 -0.0048 2.00000
69 0.3742 2.00208
70 0.5054 2.02394
71 0.7142 1.99177
72 1.2559 -0.02276
73 1.6935 -0.00000
74 1.7409 -0.00000
75 1.8749 -0.00000
76 1.9616 -0.00000
77 2.0909 -0.00000
78 2.2326 -0.00000
79 2.3823 -0.00000
80 2.4840 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 51.43467 51.43467 51.43467
Ewald 12136.13139-14713.60768 12181.25491 -120.54704 33.63377 -2.97678
Hartree 13606.29557-12485.55434 13531.04447 -30.65098 -3.92563 9.42223
E(xc) -516.64287 -516.94463 -516.25355 -0.35784 0.20883 -0.07219
Local -27515.26974 25432.23361-27473.38207 134.78245 -15.08955 -9.38888
n-local 756.56576 760.00641 755.66444 -1.76724 -1.03990 0.50305
augment -98.29235 -97.32982 -97.60787 1.04319 -0.85948 0.36530
Kinetic 1584.05153 1567.94172 1564.97799 19.27091 -12.46186 1.02705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2739556 -1.8200659 -2.8669956 1.7734409 0.4661854 -1.1202191
in kB 6.5114329 -2.7728966 -4.3679091 2.7018627 0.7102401 -1.7066699
external PRESSURE = -0.2097909 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26862 6.19183 1.95007 0.035227 0.013052 0.021055
1.25753 8.11290 0.60550 0.042006 0.061686 0.013843
3.18873 6.20413 3.33735 0.003383 0.075183 0.015395
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1.26765 13.83763 1.97238 -0.461470 -0.241198 0.206245
3.07450 14.01654 3.48836 0.119873 -0.003100 -0.028970
1.21010 11.92315 0.65816 -0.216311 -0.097740 -0.198365
3.09704 11.99315 4.68824 0.060953 0.041795 0.207886
1.24517 10.00687 1.98255 0.008696 -0.012870 -0.020107
1.29960 4.22868 0.62456 0.018416 -0.151696 0.072309
3.17815 10.08470 3.31021 -0.069966 -0.037680 -0.077378
3.21639 4.22363 4.66542 0.024772 -0.073537 -0.105251
5.10875 6.20907 1.95143 -0.053561 -0.091275 0.044316
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7.02012 6.23344 3.34114 -0.025625 -0.078609 -0.012322
6.99968 8.17049 4.68003 0.028294 -0.089999 -0.020614
4.92090 13.85698 1.95133 0.224429 0.006186 0.187432
6.93815 14.02764 3.26701 -0.296688 0.015406 0.100791
5.04127 11.98881 0.58324 0.085162 -0.004079 -0.238158
6.96979 12.07063 4.65508 0.052718 -0.028119 0.029126
5.09281 10.06117 1.94667 -0.067923 0.178840 0.068017
5.13721 4.23522 0.62344 -0.028862 -0.146276 0.088676
6.99166 10.09198 3.32961 0.013499 0.204429 0.034024
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7.00783 15.44451 4.17939 0.462266 -0.322134 -0.152726
1.37385 2.91635 1.69780 0.137696 0.049420 -0.228652
3.28943 2.91452 3.58598 0.131730 0.111962 0.225367
5.20963 2.92006 1.69732 0.169254 0.108737 -0.250364
7.12273 2.94021 3.58312 0.187418 0.103530 0.249225
3.34281 16.62190 1.70148 0.419008 -0.083602 -0.003476
3.69019 15.38971 2.13999 0.348414 0.201153 0.074730
0.62059 2.86193 2.35239 -0.153282 -0.037987 0.137820
2.53617 2.85306 2.93047 -0.135528 -0.024573 -0.106766
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6.36873 2.87027 2.93220 -0.182301 -0.022176 -0.149895
6.22833 15.99879 4.30331 -0.351969 0.005603 -0.000812
3.10961 17.25809 2.39789 -0.394535 0.007339 0.071790
1.10064 14.80546 0.87428 0.194799 0.631195 -0.221946
-----------------------------------------------------------------------------------
total drift: 0.022030 0.018720 0.020439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.1319115542 eV
energy without entropy= -205.1376556094 energy(sigma->0) = -205.13382624
d Force = 0.5535731E-01[ 0.440E-01, 0.667E-01] d Energy = 0.5541419E-01-0.569E-04
d Force = 0.1019839E+02[ 0.103E+02, 0.101E+02] d Ewald = 0.1019929E+02-0.897E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.055414 1 .order -0.055357 -0.066676 -0.044039
(g-gl).g = 0.276E+00 g.g = 0.269E+00 gl.gl = 0.280E+00
g(Force) = 0.269E+00 g(Stress)= 0.000E+00 ortho = 0.523E-02
gamma = 0.98598
trial = 0.24306
opt step = 0.71591 (harmonic = 0.71591) maximal distance =0.09724807
next E = -205.174692 (d E = -0.09819)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6312268E-01 (-0.3800039E+01)
number of electron 142.0000030 magnetization
augmentation part -1.4327490 magnetization
free energy = -0.205068787522E+03 energy without entropy= -0.205073344952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1082521E+00 (-0.1229653E+00)
number of electron 142.0000031 magnetization
augmentation part -1.4383028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
0.7593
free energy = -0.205177039585E+03 energy without entropy= -0.205181799001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4448201E-02 (-0.2479957E-02)
number of electron 142.0000030 magnetization
augmentation part -1.4351809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
1.3194 1.3194
free energy = -0.205172591383E+03 energy without entropy= -0.205177358458E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1571246E-02 (-0.2456206E-02)
number of electron 142.0000030 magnetization
augmentation part -1.4406721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.8457 1.0079 0.7082
free energy = -0.205171020137E+03 energy without entropy= -0.205175776325E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1924214E-03 (-0.5353478E-03)
number of electron 142.0000030 magnetization
augmentation part -1.4414360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
2.2686 1.0517 1.0517 0.8398
free energy = -0.205171212559E+03 energy without entropy= -0.205176009279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1154809E-04 (-0.3133384E-03)
number of electron 142.0000030 magnetization
augmentation part -1.4385114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
2.2921 0.9877 0.9877 0.9968 0.9968
free energy = -0.205171201011E+03 energy without entropy= -0.205176044607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5094675E-04 (-0.4749700E-04)
number of electron 142.0000030 magnetization
augmentation part -1.4386282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
2.4577 1.1387 1.1387 0.8183 1.0802 1.0802
free energy = -0.205171251957E+03 energy without entropy= -0.205176084085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.6674370E-04 (-0.1751122E-04)
number of electron 142.0000030 magnetization
augmentation part -1.4391002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.5861 1.4037 1.4037 0.9697 0.9697 0.8954 0.8954
free energy = -0.205171318701E+03 energy without entropy= -0.205176144525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.4440021E-04 (-0.2083050E-05)
number of electron 142.0000030 magnetization
augmentation part -1.4389469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
2.6289 1.9527 0.9917 0.9917 1.0681 1.0681 1.0219 0.8071
free energy = -0.205171363101E+03 energy without entropy= -0.205176191858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.3461191E-04 (-0.2850592E-05)
number of electron 142.0000030 magnetization
augmentation part -1.4388028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.6676 1.8147 0.9728 0.9728 1.0738 1.0738 0.9283 0.8874 0.8874
free energy = -0.205171397713E+03 energy without entropy= -0.205176228319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1440276E-04 (-0.4005565E-06)
number of electron 142.0000030 magnetization
augmentation part -1.4388270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
2.6553 2.3818 1.2879 1.2879 0.9575 0.9575 0.8703 0.8703 1.0277 1.0277
free energy = -0.205171412116E+03 energy without entropy= -0.205176242358E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3059943E-04 (-0.3333847E-06)
number of electron 142.0000030 magnetization
augmentation part -1.4388384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
3.3153 2.5427 1.4215 1.4215 0.9619 0.9619 1.0090 1.0090 0.9543 0.9543
0.8299
free energy = -0.205171442715E+03 energy without entropy= -0.205176272625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 13) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1792957E-04 (-0.2289545E-06)
number of electron 142.0000030 magnetization
augmentation part -1.4388455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
3.6924 2.5270 1.5799 1.5799 0.9702 0.9702 1.0322 1.0322 1.0514 1.0514
0.8740 0.8740
free energy = -0.205171460645E+03 energy without entropy= -0.205176290437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 14) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.6951494E-05 (-0.4602269E-07)
number of electron 142.0000030 magnetization
augmentation part -1.4388455 magnetization
free energy = -0.205171467596E+03 energy without entropy= -0.205176297689E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3181 2 -88.3176 3 -88.3489 4 -88.3687 5 -88.1318
6 -88.1262 7 -88.1381 8 -88.5094 9 -88.2334 10 -88.7286
11 -88.3514 12 -88.7549 13 -88.3247 14 -88.3344 15 -88.3376
16 -88.3472 17 -88.0692 18 -88.8252 19 -88.2781 20 -88.1897
21 -88.3361 22 -88.7399 23 -88.3242 24 -88.7405 25 -75.5125
26 -75.5565 27 -75.5685 28 -75.5628 29 -75.5665 30 -76.9194
31 -33.1390 32 -39.0118 33 -39.0046 34 -39.0453 35 -39.0439
36 -39.5824 37 -40.6284 38 -35.7793
E-fermi : 0.8670 XC(G=0): -5.7029 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3574 2.00000
2 -20.3441 2.00000
3 -19.8078 2.00000
4 -19.8045 2.00000
5 -19.6102 2.00000
6 -19.2998 2.00000
7 -11.0246 2.00000
8 -10.5655 2.00000
9 -10.0127 2.00000
10 -9.5755 2.00000
11 -9.0450 2.00000
12 -9.0149 2.00000
13 -8.9836 2.00000
14 -8.7396 2.00000
15 -8.6244 2.00000
16 -8.3833 2.00000
17 -8.2222 2.00000
18 -8.1203 2.00000
19 -7.7836 2.00000
20 -7.7345 2.00000
21 -7.4209 2.00000
22 -7.3032 2.00000
23 -6.9335 2.00000
24 -6.7328 2.00000
25 -6.4332 2.00000
26 -6.2215 2.00000
27 -6.2075 2.00000
28 -5.9491 2.00000
29 -5.6456 2.00000
30 -5.5211 2.00000
31 -5.2502 2.00000
32 -5.2222 2.00000
33 -4.9468 2.00000
34 -4.9366 2.00000
35 -4.5082 2.00000
36 -4.3642 2.00000
37 -4.1775 2.00000
38 -3.7113 2.00000
39 -3.6245 2.00000
40 -3.6061 2.00000
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46 -3.0426 2.00000
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48 -2.8076 2.00000
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50 -2.7224 2.00000
51 -2.5410 2.00000
52 -2.3519 2.00000
53 -2.2856 2.00000
54 -2.2113 2.00000
55 -2.0417 2.00000
56 -1.8710 2.00000
57 -1.8483 2.00000
58 -1.6140 2.00000
59 -1.5902 2.00000
60 -1.3740 2.00000
61 -1.3164 2.00000
62 -1.2012 2.00000
63 -0.9527 2.00000
64 -0.8728 2.00000
65 -0.7535 2.00000
66 -0.5712 2.00000
67 -0.1056 2.00000
68 -0.0212 2.00000
69 0.3656 2.00224
70 0.5103 2.03012
71 0.7109 1.96996
72 1.2978 -0.00942
73 1.6947 -0.00000
74 1.7567 -0.00000
75 1.8763 -0.00000
76 1.9506 -0.00000
77 2.0877 -0.00000
78 2.2397 -0.00000
79 2.3922 -0.00000
80 2.4947 -0.00000
81 2.8115 -0.00000
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83 2.9868 -0.00000
84 3.0939 -0.00000
85 3.2368 -0.00000
86 3.5369 -0.00000
87 3.5845 -0.00000
88 3.6030 -0.00000
89 3.6656 -0.00000
90 3.7000 -0.00000
91 3.9380 -0.00000
92 4.0293 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3573 2.00000
2 -20.1916 2.00000
3 -20.1777 2.00000
4 -19.6100 2.00000
5 -19.4453 2.00000
6 -19.4404 2.00000
7 -10.5383 2.00000
8 -10.4611 2.00000
9 -10.1814 2.00000
10 -9.9428 2.00000
11 -9.7077 2.00000
12 -9.3438 2.00000
13 -9.2715 2.00000
14 -8.6849 2.00000
15 -8.6156 2.00000
16 -8.0156 2.00000
17 -7.9935 2.00000
18 -7.9319 2.00000
19 -7.8133 2.00000
20 -7.3506 2.00000
21 -7.2085 2.00000
22 -7.0938 2.00000
23 -6.8933 2.00000
24 -6.6913 2.00000
25 -6.5543 2.00000
26 -6.2919 2.00000
27 -6.1146 2.00000
28 -6.1045 2.00000
29 -5.7951 2.00000
30 -5.5184 2.00000
31 -5.3605 2.00000
32 -4.9514 2.00000
33 -4.7790 2.00000
34 -4.5358 2.00000
35 -4.2134 2.00000
36 -3.9846 2.00000
37 -3.9808 2.00000
38 -3.8472 2.00000
39 -3.6350 2.00000
40 -3.4978 2.00000
41 -3.4862 2.00000
42 -3.3997 2.00000
43 -3.3709 2.00000
44 -3.3154 2.00000
45 -3.2485 2.00000
46 -3.0934 2.00000
47 -2.9556 2.00000
48 -2.7957 2.00000
49 -2.6609 2.00000
50 -2.6491 2.00000
51 -2.6310 2.00000
52 -2.4616 2.00000
53 -2.3913 2.00000
54 -2.3545 2.00000
55 -2.2349 2.00000
56 -1.9959 2.00000
57 -1.9154 2.00000
58 -1.7627 2.00000
59 -1.7458 2.00000
60 -1.7141 2.00000
61 -1.4756 2.00000
62 -1.3940 2.00000
63 -1.2731 2.00000
64 -1.2682 2.00000
65 -1.0163 2.00000
66 -0.8567 2.00000
67 -0.8004 2.00000
68 -0.7487 2.00000
69 -0.3985 2.00000
70 -0.1242 2.00000
71 0.0569 2.00000
72 1.8440 -0.00000
73 1.9062 -0.00000
74 2.0330 -0.00000
75 2.1263 -0.00000
76 2.4197 -0.00000
77 2.6292 -0.00000
78 2.7567 -0.00000
79 2.8954 -0.00000
80 3.0259 -0.00000
81 3.3501 -0.00000
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91 4.3238 -0.00000
92 4.3711 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3570 2.00000
2 -20.3140 2.00000
3 -19.8059 2.00000
4 -19.8027 2.00000
5 -19.6093 2.00000
6 -19.3414 2.00000
7 -10.5629 2.00000
8 -10.2177 2.00000
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10 -9.4082 2.00000
11 -9.1811 2.00000
12 -8.9952 2.00000
13 -8.9037 2.00000
14 -8.8800 2.00000
15 -8.8678 2.00000
16 -8.7065 2.00000
17 -8.5949 2.00000
18 -8.3508 2.00000
19 -8.0432 2.00000
20 -7.9531 2.00000
21 -7.6284 2.00000
22 -7.2363 2.00000
23 -6.9608 2.00000
24 -6.8085 2.00000
25 -6.4875 2.00000
26 -6.2570 2.00000
27 -5.9725 2.00000
28 -5.8882 2.00000
29 -5.7584 2.00000
30 -5.4818 2.00000
31 -5.4593 2.00000
32 -5.4062 2.00000
33 -5.3125 2.00000
34 -4.9364 2.00000
35 -4.5373 2.00000
36 -4.4522 2.00000
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38 -4.1557 2.00000
39 -4.1504 2.00000
40 -3.8485 2.00000
41 -3.6510 2.00000
42 -3.4057 2.00000
43 -3.3868 2.00000
44 -3.3027 2.00000
45 -3.1418 2.00000
46 -3.1078 2.00000
47 -2.9443 2.00000
48 -2.8021 2.00000
49 -2.5939 2.00000
50 -2.4575 2.00000
51 -2.3817 2.00000
52 -2.1661 2.00000
53 -2.0028 2.00000
54 -1.8236 2.00000
55 -1.5894 2.00000
56 -1.5418 2.00000
57 -1.4509 2.00000
58 -1.3985 2.00000
59 -1.2421 2.00000
60 -1.1196 2.00000
61 -1.0079 2.00000
62 -0.8811 2.00000
63 -0.8230 2.00000
64 -0.6751 2.00000
65 -0.5417 2.00000
66 -0.4374 2.00000
67 -0.3440 2.00000
68 -0.2907 2.00000
69 -0.1201 2.00000
70 0.0538 2.00000
71 0.3725 2.00262
72 1.5248 -0.00003
73 1.9365 -0.00000
74 2.3865 -0.00000
75 2.5189 -0.00000
76 2.6221 -0.00000
77 2.6852 -0.00000
78 2.7275 -0.00000
79 2.8144 -0.00000
80 2.8727 -0.00000
81 2.9792 -0.00000
82 3.0739 -0.00000
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84 3.4044 -0.00000
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87 3.8212 -0.00000
88 3.9105 -0.00000
89 3.9530 -0.00000
90 4.0648 -0.00000
91 4.1416 -0.00000
92 4.2942 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3569 2.00000
2 -20.1685 2.00000
3 -20.1545 2.00000
4 -19.6091 2.00000
5 -19.4718 2.00000
6 -19.4671 2.00000
7 -10.1710 2.00000
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32 -5.0071 2.00000
33 -4.9039 2.00000
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66 -0.7585 2.00000
67 -0.5653 2.00000
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88 4.2672 -0.00000
89 4.3074 -0.00000
90 4.3931 -0.00000
91 4.4443 -0.00000
92 4.5739 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.015 26.533 0.001 0.001 -0.000 0.001 0.003 -0.000
26.533 37.028 0.001 0.002 -0.000 0.002 0.004 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.000 0.000
0.001 0.002 -0.000 4.270 -0.000 -0.000 7.960 -0.000
-0.000 -0.000 0.000 -0.000 4.269 0.000 -0.000 7.960
0.001 0.002 7.961 -0.000 0.000 14.852 -0.001 0.000
0.003 0.004 -0.000 7.960 -0.000 -0.001 14.852 -0.000
-0.000 -0.000 0.000 -0.000 7.960 0.000 -0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.665 -2.138 0.017 -0.006 -0.005 -0.005 0.005 0.001
-2.138 0.919 -0.023 -0.011 0.002 0.005 0.001 -0.000
0.017 -0.023 3.026 0.011 -0.013 -0.680 -0.001 0.005
-0.006 -0.011 0.011 2.957 -0.012 -0.001 -0.669 0.004
-0.005 0.002 -0.013 -0.012 2.941 0.005 0.004 -0.656
-0.005 0.005 -0.680 -0.001 0.005 0.161 0.000 -0.001
0.005 0.001 -0.001 -0.669 0.004 0.000 0.159 -0.001
0.001 -0.000 0.005 0.004 -0.656 -0.001 -0.001 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12126.11001-14699.70762 12157.14736 -124.49230 30.32357 -5.97213
Hartree 13589.77109-12468.14155 13511.07270 -33.16011 -4.01605 8.51201
E(xc) -516.52008 -516.79003 -516.14495 -0.38853 0.19405 -0.12126
Local -27486.88123 25399.52092-27430.27455 140.78098 -12.88593 -6.45103
n-local 757.48658 759.73860 755.90465 -1.70670 -0.77815 0.94151
augment -98.49963 -97.24431 -97.60332 1.06996 -0.83516 0.39063
Kinetic 1581.57658 1567.85146 1565.58084 20.29022 -12.00097 2.21516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4779895 -3.3378656 -2.8826043 2.3935227 0.0013643 -0.4851036
in kB 6.8222815 -5.0852862 -4.3916891 3.6465662 0.0020785 -0.7390623
external PRESSURE = -0.8848980 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.529E+00 0.804E+02 0.200E+01 0.545E+00 -.806E+02 -.252E+01 0.315E-01 0.298E+00 0.505E+00 0.146E-04 0.130E-03 0.576E-05
-.500E+00 -.396E+01 0.855E+00 0.480E+00 0.429E+01 -.673E+00 0.715E-01 -.271E+00 -.115E+00 -.333E-05 0.607E-04 -.366E-06
0.278E+00 0.788E+02 -.313E+01 -.205E+00 -.791E+02 0.342E+01 -.860E-01 0.379E+00 -.263E+00 0.131E-04 0.137E-03 -.425E-05
0.415E-01 -.792E+01 0.109E+01 0.685E-02 0.794E+01 -.783E+00 -.122E+00 -.124E+00 -.340E+00 0.141E-04 0.430E-04 0.929E-06
0.148E+01 -.277E+03 0.282E+01 -.338E+01 0.277E+03 -.507E+01 0.148E+01 -.559E+00 0.233E+01 -.742E-04 0.752E-04 -.695E-05
0.109E+02 -.282E+03 -.483E+02 -.106E+02 0.283E+03 0.461E+02 -.654E-01 -.179E+01 0.219E+01 -.101E-03 0.973E-04 0.600E-04
0.194E+01 -.184E+03 0.212E+01 -.161E+01 0.184E+03 -.159E+01 -.520E+00 -.764E+00 -.783E+00 -.288E-04 -.149E-03 0.372E-05
-.274E+00 -.193E+03 0.271E+01 -.161E-01 0.192E+03 -.111E+01 0.422E+00 0.158E+01 -.150E+01 -.865E-05 -.190E-03 0.220E-04
-.155E-01 -.919E+02 -.699E+00 -.467E-01 0.924E+02 0.456E+00 0.123E-01 -.562E+00 0.242E+00 -.151E-04 -.844E-04 -.161E-04
0.165E+01 0.181E+03 0.507E+02 -.165E+01 -.179E+03 -.522E+02 0.270E-01 -.178E+01 0.153E+01 0.413E-04 -.361E-04 0.894E-04
-.172E+01 -.994E+02 -.895E+00 0.151E+01 0.993E+02 0.687E+00 0.191E+00 0.914E-01 0.115E+00 0.125E-04 -.107E-03 0.110E-04
0.184E+01 0.180E+03 -.500E+02 -.185E+01 -.179E+03 0.517E+02 0.238E-01 -.160E+01 -.177E+01 -.189E-04 0.153E-03 0.619E-04
0.931E+00 0.797E+02 0.236E+01 -.895E+00 -.800E+02 -.271E+01 -.107E+00 0.144E+00 0.380E+00 -.140E-04 0.146E-03 -.905E-05
0.563E+00 -.575E+01 -.459E+00 -.536E+00 0.593E+01 0.307E+00 -.112E+00 -.126E+00 0.168E+00 0.103E-05 0.473E-04 0.272E-05
0.863E-01 0.776E+02 -.288E+01 -.113E+00 -.779E+02 0.323E+01 0.142E-01 0.181E+00 -.355E+00 -.156E-04 0.152E-03 -.799E-05
-.164E-01 -.900E+01 0.740E+00 -.409E-01 0.908E+01 -.591E+00 0.984E-01 -.106E+00 -.195E+00 -.165E-04 0.611E-04 0.350E-05
-.206E+02 -.260E+03 0.214E+02 0.199E+02 0.262E+03 -.210E+02 0.790E+00 -.152E+01 -.178E+00 0.996E-04 0.668E-06 -.211E-04
0.203E+01 -.229E+03 0.387E+02 -.181E+01 0.228E+03 -.398E+02 -.516E+00 0.184E+01 0.159E+01 0.592E-04 0.116E-03 0.106E-04
-.107E+01 -.188E+03 0.213E+01 0.130E+01 0.189E+03 -.222E+01 -.644E-01 -.479E+00 -.136E+00 0.252E-04 -.192E-03 -.219E-04
-.115E+00 -.189E+03 -.195E+01 -.932E-01 0.190E+03 0.173E+01 0.140E+00 -.931E+00 0.162E+00 0.156E-05 -.149E-03 -.827E-05
-.538E+00 -.980E+02 0.446E+00 0.567E+00 0.979E+02 -.373E+00 -.601E-01 0.306E+00 -.296E-01 0.116E-04 -.104E-03 -.490E-05
0.261E+01 0.180E+03 0.501E+02 -.260E+01 -.178E+03 -.517E+02 -.545E-01 -.176E+01 0.170E+01 -.304E-04 0.170E-03 -.235E-04
0.114E+01 -.101E+03 -.195E+01 -.927E+00 0.100E+03 0.163E+01 -.223E+00 0.352E+00 0.407E+00 -.172E-04 -.821E-04 0.111E-04
0.221E+01 0.178E+03 -.500E+02 -.221E+01 -.177E+03 0.516E+02 -.206E-01 -.162E+01 -.179E+01 0.567E-05 0.105E-03 0.953E-05
-.444E+02 -.562E+03 -.419E+02 0.780E+02 0.565E+03 0.527E+02 -.342E+02 -.361E+01 -.110E+02 0.175E-03 0.984E-03 -.275E-03
-.268E+02 0.606E+03 0.526E+02 0.508E+02 -.627E+03 -.598E+02 -.237E+02 0.213E+02 0.683E+01 0.165E-03 -.245E-03 -.303E-04
-.268E+02 0.604E+03 -.521E+02 0.508E+02 -.625E+03 0.593E+02 -.237E+02 0.211E+02 -.677E+01 -.136E-03 -.369E-04 -.341E-04
-.262E+02 0.604E+03 0.525E+02 0.504E+02 -.624E+03 -.599E+02 -.239E+02 0.209E+02 0.693E+01 -.103E-03 0.189E-04 -.488E-05
-.263E+02 0.600E+03 -.527E+02 0.505E+02 -.621E+03 0.600E+02 -.238E+02 0.207E+02 -.683E+01 0.275E-04 -.501E-04 -.239E-04
0.148E+02 -.587E+03 0.749E+02 -.999E+01 0.597E+03 -.114E+03 -.467E+01 -.919E+01 0.394E+02 0.484E-03 0.196E-02 -.273E-03
-.262E+02 -.179E+03 -.231E+02 0.290E+02 0.177E+03 0.239E+02 -.247E+01 0.248E+01 -.561E+00 -.147E-03 0.868E-03 -.215E-03
0.422E+02 0.103E+03 -.324E+02 -.480E+02 -.104E+03 0.376E+02 0.551E+01 0.603E+00 -.494E+01 0.104E-03 -.352E-04 -.813E-04
0.419E+02 0.104E+03 0.322E+02 -.477E+02 -.104E+03 -.374E+02 0.547E+01 0.677E+00 0.491E+01 -.812E-04 -.350E-04 -.768E-04
0.428E+02 0.104E+03 -.324E+02 -.487E+02 -.105E+03 0.376E+02 0.557E+01 0.731E+00 -.496E+01 -.329E-04 -.245E-04 0.599E-05
0.427E+02 0.104E+03 0.321E+02 -.487E+02 -.105E+03 -.374E+02 0.558E+01 0.740E+00 0.496E+01 0.187E-04 -.235E-04 0.114E-04
0.609E+02 -.137E+03 -.159E+02 -.663E+02 0.141E+03 0.169E+02 0.610E+01 -.444E+01 -.119E+01 0.120E-04 0.262E-03 0.913E-06
0.295E+02 -.141E+03 -.542E+02 -.321E+02 0.146E+03 0.589E+02 0.255E+01 -.525E+01 -.522E+01 0.275E-04 0.277E-03 -.150E-03
0.342E+01 -.944E+02 0.147E+02 -.366E+01 0.969E+02 -.172E+02 0.439E+00 -.194E+01 0.230E+01 -.126E-04 0.115E-03 -.220E-04
-----------------------------------------------------------------------------------------------
0.104E+03 -.559E+02 -.277E+02 -.711E-13 -.256E-12 0.320E-13 -.104E+03 0.559E+02 0.277E+02 0.457E-03 0.443E-02 -.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26696 6.18489 1.95268 0.047618 0.048701 -0.011314
1.25530 8.10528 0.60105 0.051173 0.065928 0.066392
3.18920 6.20722 3.33762 -0.014150 0.039057 0.018930
3.18395 8.15996 4.67751 -0.073887 -0.112791 -0.032946
1.25278 13.83341 1.96842 -0.424086 -0.086660 0.080415
3.04918 14.03118 3.47417 0.220537 -0.036253 -0.012938
1.20603 11.92327 0.66809 -0.189520 -0.138728 -0.255093
3.08146 11.99901 4.68829 0.130833 0.142490 0.104246
1.24775 10.00276 1.97818 -0.050497 -0.070028 -0.001994
1.29889 4.22364 0.62411 0.027624 -0.149175 0.086429
3.17063 10.08583 3.31436 -0.025019 -0.018140 -0.093383
3.21695 4.22349 4.66428 0.012664 -0.084403 -0.103750
5.10909 6.20427 1.95302 -0.072558 -0.072682 0.027802
5.09493 8.12685 0.61404 -0.085808 0.048165 0.015970
7.01829 6.22958 3.34117 -0.012593 -0.089435 -0.010941
6.99744 8.16350 4.67735 0.040535 -0.032339 -0.046478
4.92564 13.85366 1.95376 0.118791 -0.006983 0.179530
6.93661 13.99891 3.25354 -0.292107 0.389021 0.417658
5.02798 11.99160 0.57566 0.160893 -0.057591 -0.224910
6.97633 12.07069 4.66679 -0.068338 -0.162890 -0.062745
5.08464 10.05701 1.94626 -0.032169 0.215335 0.042846
5.13756 4.23386 0.62413 -0.044701 -0.179609 0.095268
6.99201 10.08835 3.32552 -0.013076 0.242700 0.084124
7.05028 4.24879 4.66122 -0.025726 -0.187298 -0.098364
7.02593 15.43590 4.16822 -0.591905 0.147838 -0.148317
1.37148 2.91296 1.70040 0.298334 0.073032 -0.408610
3.28690 2.91389 3.58435 0.282420 0.147791 0.384559
5.20723 2.91941 1.70001 0.360500 0.139556 -0.454784
7.12037 2.94000 3.57982 0.395007 0.143106 0.472645
3.40704 16.64477 1.72183 0.107422 0.684603 0.412253
3.75267 15.42344 2.16240 0.301654 -0.075060 0.223745
0.62272 2.86133 2.35158 -0.311620 -0.056161 0.268857
2.53803 2.85216 2.93202 -0.277855 -0.038040 -0.222651
4.45789 2.85161 2.34616 -0.350283 -0.039696 0.281889
6.37145 2.87104 2.93441 -0.386581 -0.048008 -0.319513
6.21488 15.99102 4.30542 0.682901 -0.732230 -0.181603
3.07931 17.28617 2.40014 -0.099306 -0.581175 -0.463921
1.08577 14.80875 0.86521 0.202880 0.528050 -0.109302
-----------------------------------------------------------------------------------
total drift: 0.022446 0.019804 0.010067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.1714675965 eV
energy without entropy= -205.1762976890 energy(sigma->0) = -205.17307763
d Force = 0.3746245E-01[-0.108E-01, 0.857E-01] d Energy = 0.3955604E-01-0.209E-02
d Force = 0.2021809E+02[ 0.205E+02, 0.200E+02] d Ewald = 0.2022881E+02-0.107E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1518665E-01 (-0.1268346E+01)
number of electron 142.0000037 magnetization
augmentation part -1.4418802 magnetization
free energy = -0.205186647296E+03 energy without entropy= -0.205191158926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3319320E-01 (-0.3701260E-01)
number of electron 142.0000037 magnetization
augmentation part -1.4446674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
0.7909
free energy = -0.205219840493E+03 energy without entropy= -0.205224401396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1246250E-02 (-0.6261947E-03)
number of electron 142.0000037 magnetization
augmentation part -1.4412444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
1.1177 1.6949
free energy = -0.205218594243E+03 energy without entropy= -0.205223168564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5236146E-03 (-0.5372353E-03)
number of electron 142.0000037 magnetization
augmentation part -1.4442009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
2.0737 0.9980 0.7229
free energy = -0.205218070628E+03 energy without entropy= -0.205222654713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1494797E-03 (-0.1744017E-03)
number of electron 142.0000037 magnetization
augmentation part -1.4445995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.2712 0.8721 0.9708 0.9708
free energy = -0.205218220108E+03 energy without entropy= -0.205222813503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1280144E-04 (-0.4858780E-04)
number of electron 142.0000037 magnetization
augmentation part -1.4426943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.3063 0.9934 0.9934 1.0201 1.0201
free energy = -0.205218207306E+03 energy without entropy= -0.205222809937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.2356922E-04 (-0.8853640E-05)
number of electron 142.0000037 magnetization
augmentation part -1.4426021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.5248 1.2998 1.2998 0.8343 0.9672 0.9672
free energy = -0.205218230876E+03 energy without entropy= -0.205222833132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2198249E-04 (-0.1431502E-05)
number of electron 142.0000037 magnetization
augmentation part -1.4426345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.5797 0.9983 0.9983 1.4430 1.3549 1.0124 0.8593
free energy = -0.205218252858E+03 energy without entropy= -0.205222854772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1833198E-04 (-0.5981099E-06)
number of electron 142.0000037 magnetization
augmentation part -1.4426187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
2.6679 1.6539 1.0036 1.0036 1.1534 1.1534 1.2132 0.8294
free energy = -0.205218271190E+03 energy without entropy= -0.205222872118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1167720E-04 (-0.2589545E-06)
number of electron 142.0000037 magnetization
augmentation part -1.4426934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
2.6938 1.7378 1.4104 1.4104 0.9868 0.9868 1.1838 0.9498 0.8177
free energy = -0.205218282867E+03 energy without entropy= -0.205222883886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1010223E-04 (-0.2214635E-06)
number of electron 142.0000037 magnetization
augmentation part -1.4427503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.7272 1.9444 1.2317 1.2317 1.0591 0.8362 1.1096 1.1096 0.9839 0.9839
free energy = -0.205218292969E+03 energy without entropy= -0.205222894092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3976813E-05 (-0.5956108E-07)
number of electron 142.0000037 magnetization
augmentation part -1.4427503 magnetization
free energy = -0.205218296946E+03 energy without entropy= -0.205222897835E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3131 2 -88.3147 3 -88.3433 4 -88.3636 5 -88.1180
6 -88.1164 7 -88.1344 8 -88.5039 9 -88.2307 10 -88.7214
11 -88.3483 12 -88.7484 13 -88.3202 14 -88.3334 15 -88.3311
16 -88.3424 17 -88.0724 18 -88.8053 19 -88.2811 20 -88.1836
21 -88.3367 22 -88.7324 23 -88.3201 24 -88.7323 25 -75.4796
26 -75.5773 27 -75.5924 28 -75.5902 29 -75.5908 30 -76.9332
31 -33.1378 32 -38.9713 33 -38.9724 34 -39.0036 35 -38.9938
36 -39.5497 37 -40.6251 38 -35.7237
E-fermi : 0.8646 XC(G=0): -5.6955 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3491 2.00000
2 -20.3497 2.00000
3 -19.8161 2.00000
4 -19.8128 2.00000
5 -19.5698 2.00000
6 -19.3121 2.00000
7 -11.0173 2.00000
8 -10.5563 2.00000
9 -10.0047 2.00000
10 -9.5916 2.00000
11 -9.0446 2.00000
12 -9.0091 2.00000
13 -8.9751 2.00000
14 -8.7287 2.00000
15 -8.6205 2.00000
16 -8.3720 2.00000
17 -8.2218 2.00000
18 -8.1169 2.00000
19 -7.7780 2.00000
20 -7.7262 2.00000
21 -7.4199 2.00000
22 -7.2961 2.00000
23 -6.9249 2.00000
24 -6.7270 2.00000
25 -6.4292 2.00000
26 -6.2244 2.00000
27 -6.2079 2.00000
28 -5.9477 2.00000
29 -5.6443 2.00000
30 -5.5230 2.00000
31 -5.2533 2.00000
32 -5.2092 2.00000
33 -4.9487 2.00000
34 -4.9318 2.00000
35 -4.5064 2.00000
36 -4.3723 2.00000
37 -4.1976 2.00000
38 -3.7028 2.00000
39 -3.6337 2.00000
40 -3.6248 2.00000
41 -3.6041 2.00000
42 -3.4423 2.00000
43 -3.2878 2.00000
44 -3.2069 2.00000
45 -3.1974 2.00000
46 -3.0363 2.00000
47 -3.0079 2.00000
48 -2.8010 2.00000
49 -2.7453 2.00000
50 -2.7211 2.00000
51 -2.5392 2.00000
52 -2.3484 2.00000
53 -2.2804 2.00000
54 -2.2102 2.00000
55 -2.0362 2.00000
56 -1.8668 2.00000
57 -1.8425 2.00000
58 -1.6073 2.00000
59 -1.5947 2.00000
60 -1.3723 2.00000
61 -1.3085 2.00000
62 -1.2049 2.00000
63 -0.9489 2.00000
64 -0.8725 2.00000
65 -0.7523 2.00000
66 -0.5689 2.00000
67 -0.0960 2.00000
68 -0.0275 2.00000
69 0.3628 2.00223
70 0.5159 2.03337
71 0.7112 1.96220
72 1.3223 -0.00565
73 1.7003 -0.00000
74 1.7676 -0.00000
75 1.8794 -0.00000
76 1.9476 -0.00000
77 2.0892 -0.00000
78 2.2436 -0.00000
79 2.4001 -0.00000
80 2.4997 -0.00000
81 2.8193 -0.00000
82 2.9315 -0.00000
83 2.9947 -0.00000
84 3.0923 -0.00000
85 3.2410 -0.00000
86 3.5451 -0.00000
87 3.5925 -0.00000
88 3.6127 -0.00000
89 3.6740 -0.00000
90 3.7066 -0.00000
91 3.9460 -0.00000
92 4.0355 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3490 2.00000
2 -20.1971 2.00000
3 -20.1847 2.00000
4 -19.5695 2.00000
5 -19.4571 2.00000
6 -19.4504 2.00000
7 -10.5272 2.00000
8 -10.4539 2.00000
9 -10.1687 2.00000
10 -9.9452 2.00000
11 -9.7113 2.00000
12 -9.3421 2.00000
13 -9.2755 2.00000
14 -8.6816 2.00000
15 -8.6078 2.00000
16 -8.0148 2.00000
17 -7.9927 2.00000
18 -7.9147 2.00000
19 -7.8107 2.00000
20 -7.3388 2.00000
21 -7.1994 2.00000
22 -7.0849 2.00000
23 -6.8920 2.00000
24 -6.6867 2.00000
25 -6.5511 2.00000
26 -6.2886 2.00000
27 -6.1167 2.00000
28 -6.1064 2.00000
29 -5.7938 2.00000
30 -5.5224 2.00000
31 -5.3477 2.00000
32 -4.9536 2.00000
33 -4.7700 2.00000
34 -4.5408 2.00000
35 -4.2139 2.00000
36 -4.0066 2.00000
37 -4.0010 2.00000
38 -3.8508 2.00000
39 -3.6279 2.00000
40 -3.5156 2.00000
41 -3.5078 2.00000
42 -3.3996 2.00000
43 -3.3676 2.00000
44 -3.3129 2.00000
45 -3.2308 2.00000
46 -3.0952 2.00000
47 -2.9657 2.00000
48 -2.7925 2.00000
49 -2.6629 2.00000
50 -2.6539 2.00000
51 -2.6250 2.00000
52 -2.4614 2.00000
53 -2.3878 2.00000
54 -2.3475 2.00000
55 -2.2399 2.00000
56 -1.9879 2.00000
57 -1.9147 2.00000
58 -1.7590 2.00000
59 -1.7415 2.00000
60 -1.7101 2.00000
61 -1.4728 2.00000
62 -1.3855 2.00000
63 -1.2707 2.00000
64 -1.2617 2.00000
65 -1.0129 2.00000
66 -0.8516 2.00000
67 -0.7945 2.00000
68 -0.7424 2.00000
69 -0.3936 2.00000
70 -0.1287 2.00000
71 0.0636 2.00000
72 1.8487 -0.00000
73 1.9095 -0.00000
74 2.0476 -0.00000
75 2.1364 -0.00000
76 2.4276 -0.00000
77 2.6363 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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2 -20.3191 2.00000
3 -19.8141 2.00000
4 -19.8110 2.00000
5 -19.5689 2.00000
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69 -0.1282 2.00000
70 0.0672 2.00000
71 0.3751 2.00292
72 1.5307 -0.00003
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74 2.3876 -0.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3486 2.00000
2 -20.1736 2.00000
3 -20.1612 2.00000
4 -19.5686 2.00000
5 -19.4841 2.00000
6 -19.4776 2.00000
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21 -8.0375 2.00000
22 -7.3389 2.00000
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33 -4.9074 2.00000
34 -4.6578 2.00000
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55 -2.2053 2.00000
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60 -1.3843 2.00000
61 -1.2357 2.00000
62 -1.2004 2.00000
63 -1.0466 2.00000
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65 -0.8218 2.00000
66 -0.7560 2.00000
67 -0.5623 2.00000
68 -0.4300 2.00000
69 -0.3098 2.00000
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71 0.3300 2.00103
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77 2.9494 -0.00000
78 3.0158 -0.00000
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89 4.3116 -0.00000
90 4.4067 -0.00000
91 4.4567 -0.00000
92 4.5803 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.014 26.532 0.001 0.001 -0.000 0.001 0.003 -0.000
26.532 37.026 0.001 0.002 -0.000 0.002 0.004 -0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.001 0.000
0.001 0.002 -0.000 4.270 -0.000 -0.001 7.960 -0.000
-0.000 -0.000 0.000 -0.000 4.269 0.000 -0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.852 -0.001 0.000
0.003 0.004 -0.001 7.960 -0.000 -0.001 14.852 -0.000
-0.000 -0.000 0.000 -0.000 7.960 0.000 -0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.660 -2.135 0.017 -0.003 -0.005 -0.005 0.004 0.001
-2.135 0.918 -0.023 -0.012 0.003 0.006 0.001 -0.001
0.017 -0.023 3.021 0.013 -0.012 -0.678 -0.002 0.004
-0.003 -0.012 0.013 2.955 -0.012 -0.002 -0.668 0.004
-0.005 0.003 -0.012 -0.012 2.942 0.004 0.004 -0.656
-0.005 0.006 -0.678 -0.002 0.004 0.161 0.000 -0.001
0.004 0.001 -0.002 -0.668 0.004 0.000 0.159 -0.001
0.001 -0.001 0.004 0.004 -0.656 -0.001 -0.001 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12115.22993-14686.97125 12141.63912 -128.73195 30.19105 -8.04007
Hartree 13576.31585-12455.39425 13498.31014 -34.98069 -3.94050 8.26078
E(xc) -516.44721 -516.71818 -516.08387 -0.40426 0.18058 -0.14561
Local -27461.99507 25373.73339-27402.88349 146.13772 -13.08279 -4.88910
n-local 758.05737 759.79039 756.19320 -1.63197 -0.60787 1.15003
augment -98.59659 -97.20909 -97.58252 1.10126 -0.82721 0.41608
Kinetic 1580.10787 1567.78508 1565.89400 20.88715 -11.70019 2.91870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1068016 -3.5492296 -3.0787537 2.3772676 0.2130641 -0.3291948
in kB 6.2567713 -5.4073023 -4.6905256 3.6218014 0.3246062 -0.5015330
external PRESSURE = -1.2803522 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.534E+00 0.802E+02 0.207E+01 0.554E+00 -.805E+02 -.258E+01 0.299E-01 0.317E+00 0.486E+00 -.784E-06 -.561E-04 -.792E-05
-.385E+00 -.397E+01 0.771E+00 0.373E+00 0.431E+01 -.605E+00 0.573E-01 -.277E+00 -.901E-01 -.440E-05 0.139E-03 0.911E-05
0.318E+00 0.785E+02 -.310E+01 -.246E+00 -.788E+02 0.339E+01 -.931E-01 0.338E+00 -.268E+00 0.227E-05 -.635E-04 -.571E-05
-.379E-01 -.834E+01 0.105E+01 0.834E-01 0.834E+01 -.747E+00 -.120E+00 -.109E+00 -.337E+00 -.305E-05 0.144E-03 0.264E-05
0.185E+00 -.278E+03 0.364E+01 -.202E+01 0.278E+03 -.573E+01 0.146E+01 -.379E+00 0.206E+01 0.900E-04 -.152E-03 -.719E-04
0.113E+02 -.282E+03 -.474E+02 -.111E+02 0.284E+03 0.453E+02 0.625E-01 -.179E+01 0.215E+01 -.188E-03 -.320E-03 -.594E-04
0.141E+01 -.184E+03 0.199E+01 -.111E+01 0.184E+03 -.147E+01 -.452E+00 -.801E+00 -.777E+00 0.210E-04 0.497E-04 -.975E-05
-.364E+00 -.194E+03 0.291E+01 0.855E-01 0.193E+03 -.130E+01 0.417E+00 0.160E+01 -.157E+01 -.500E-04 -.665E-05 0.122E-04
0.257E-02 -.917E+02 -.630E+00 -.623E-01 0.922E+02 0.414E+00 -.219E-01 -.576E+00 0.229E+00 -.645E-05 0.147E-03 0.247E-05
0.171E+01 0.180E+03 0.511E+02 -.171E+01 -.179E+03 -.525E+02 0.266E-01 -.164E+01 0.144E+01 -.921E-05 -.645E-03 -.221E-04
-.192E+01 -.999E+02 -.105E+01 0.171E+01 0.997E+02 0.812E+00 0.216E+00 0.130E+00 0.164E+00 -.126E-04 0.146E-03 0.509E-05
0.195E+01 0.179E+03 -.503E+02 -.196E+01 -.178E+03 0.520E+02 0.127E-01 -.146E+01 -.168E+01 0.152E-04 -.765E-03 -.698E-04
0.935E+00 0.795E+02 0.240E+01 -.903E+00 -.797E+02 -.275E+01 -.109E+00 0.174E+00 0.364E+00 0.644E-06 -.610E-04 -.831E-05
0.433E+00 -.602E+01 -.621E+00 -.414E+00 0.618E+01 0.445E+00 -.917E-01 -.676E-01 0.222E+00 0.830E-05 0.142E-03 0.159E-04
0.543E-01 0.774E+02 -.281E+01 -.788E-01 -.777E+02 0.317E+01 0.239E-01 0.181E+00 -.375E+00 -.520E-06 -.610E-04 -.610E-05
0.663E-01 -.931E+01 0.736E+00 -.122E+00 0.937E+01 -.595E+00 0.965E-01 -.489E-01 -.188E+00 0.483E-05 0.152E-03 0.608E-05
-.190E+02 -.259E+03 0.218E+02 0.185E+02 0.261E+03 -.214E+02 0.647E+00 -.161E+01 -.306E+00 -.140E-03 -.526E-03 -.602E-04
0.223E+01 -.229E+03 0.375E+02 -.194E+01 0.228E+03 -.388E+02 -.558E+00 0.196E+01 0.177E+01 0.222E-03 -.356E-03 0.122E-03
-.727E+00 -.188E+03 0.212E+01 0.945E+00 0.189E+03 -.224E+01 -.287E-01 -.448E+00 -.545E-01 0.310E-05 -.379E-04 0.258E-05
0.131E+00 -.188E+03 -.204E+01 -.320E+00 0.189E+03 0.179E+01 0.603E-01 -.969E+00 0.127E+00 0.416E-04 -.257E-04 0.206E-04
-.583E+00 -.982E+02 0.549E+00 0.600E+00 0.981E+02 -.448E+00 -.263E-01 0.303E+00 -.790E-01 0.157E-04 0.129E-03 -.111E-04
0.281E+01 0.179E+03 0.505E+02 -.279E+01 -.177E+03 -.521E+02 -.621E-01 -.161E+01 0.157E+01 -.929E-05 -.634E-03 -.295E-04
0.136E+01 -.101E+03 -.191E+01 -.114E+01 0.100E+03 0.159E+01 -.244E+00 0.326E+00 0.408E+00 0.128E-04 0.134E-03 -.843E-05
0.238E+01 0.177E+03 -.505E+02 -.237E+01 -.176E+03 0.521E+02 -.222E-01 -.148E+01 -.165E+01 -.107E-04 -.680E-03 -.163E-04
-.456E+02 -.561E+03 -.415E+02 0.795E+02 0.565E+03 0.518E+02 -.345E+02 -.387E+01 -.105E+02 0.978E-03 -.173E-02 0.415E-03
-.265E+02 0.606E+03 0.517E+02 0.501E+02 -.627E+03 -.586E+02 -.235E+02 0.214E+02 0.671E+01 -.101E-03 -.211E-02 0.223E-03
-.265E+02 0.604E+03 -.512E+02 0.501E+02 -.625E+03 0.581E+02 -.235E+02 0.211E+02 -.672E+01 -.687E-05 -.230E-02 -.207E-03
-.257E+02 0.604E+03 0.515E+02 0.495E+02 -.625E+03 -.585E+02 -.237E+02 0.209E+02 0.681E+01 -.183E-03 -.219E-02 0.297E-03
-.258E+02 0.600E+03 -.517E+02 0.496E+02 -.621E+03 0.585E+02 -.236E+02 0.207E+02 -.667E+01 -.179E-03 -.222E-02 -.255E-03
0.129E+02 -.586E+03 0.738E+02 -.617E+01 0.596E+03 -.112E+03 -.661E+01 -.954E+01 0.387E+02 -.350E-02 -.303E-02 -.974E-03
-.262E+02 -.180E+03 -.236E+02 0.288E+02 0.177E+03 0.243E+02 -.243E+01 0.264E+01 -.512E+00 -.611E-03 -.710E-03 -.164E-03
0.416E+02 0.103E+03 -.320E+02 -.471E+02 -.104E+03 0.369E+02 0.538E+01 0.589E+00 -.483E+01 -.416E-04 -.352E-03 0.372E-04
0.414E+02 0.104E+03 0.319E+02 -.469E+02 -.105E+03 -.368E+02 0.535E+01 0.678E+00 0.482E+01 0.754E-04 -.355E-03 0.657E-04
0.422E+02 0.104E+03 -.319E+02 -.478E+02 -.105E+03 0.369E+02 0.543E+01 0.724E+00 -.483E+01 -.605E-04 -.355E-03 0.601E-04
0.420E+02 0.104E+03 0.315E+02 -.476E+02 -.105E+03 -.365E+02 0.542E+01 0.730E+00 0.482E+01 0.127E-04 -.348E-03 0.204E-04
0.611E+02 -.136E+03 -.165E+02 -.666E+02 0.140E+03 0.176E+02 0.614E+01 -.438E+01 -.124E+01 0.272E-03 -.475E-03 -.562E-05
0.339E+02 -.140E+03 -.526E+02 -.368E+02 0.145E+03 0.573E+02 0.296E+01 -.518E+01 -.508E+01 -.281E-03 -.327E-03 -.109E-03
0.290E+01 -.946E+02 0.145E+02 -.311E+01 0.969E+02 -.167E+02 0.415E+00 -.191E+01 0.226E+01 0.564E-04 -.113E-03 0.811E-05
-----------------------------------------------------------------------------------------------
0.105E+03 -.567E+02 -.273E+02 -.124E-13 -.540E-12 -.675E-13 -.105E+03 0.567E+02 0.274E+02 -.356E-02 -.198E-01 -.778E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26656 6.18172 1.95394 0.049493 0.054595 -0.030186
1.25462 8.10192 0.59936 0.044629 0.059050 0.075869
3.18931 6.20923 3.33794 -0.021590 0.007972 0.017764
3.18278 8.15995 4.67699 -0.074776 -0.112442 -0.031588
1.24081 13.83035 1.96712 -0.377571 0.045646 -0.033724
3.03803 14.03852 3.46659 0.255651 -0.062595 -0.020861
1.20203 11.92198 0.67081 -0.147488 -0.150210 -0.255340
3.07455 12.00348 4.68934 0.138017 0.179775 0.034829
1.24862 9.99991 1.97586 -0.081764 -0.078304 0.012722
1.29878 4.21953 0.62471 0.033159 -0.049672 0.008115
3.16644 10.08624 3.31564 -0.002356 0.005382 -0.076764
3.21737 4.22260 4.66267 0.004694 0.004352 -0.012484
5.10856 6.20103 1.95413 -0.077193 -0.056456 0.010993
5.09343 8.12224 0.61208 -0.073078 0.087451 0.045559
7.01720 6.22668 3.34108 -0.000779 -0.089026 -0.012921
6.99666 8.15951 4.67549 0.040611 0.007254 -0.047327
4.92930 13.85185 1.95679 0.055320 -0.025667 0.148335
6.93295 13.98760 3.25054 -0.267397 0.488555 0.531085
5.02256 11.99251 0.56948 0.190126 -0.061718 -0.171082
6.97910 12.06914 4.67233 -0.128479 -0.192847 -0.121250
5.08003 10.05692 1.94646 -0.009393 0.212775 0.021950
5.13731 4.23139 0.62543 -0.044018 -0.084245 -0.006781
6.99207 10.08882 3.32419 -0.027559 0.221348 0.093925
7.04971 4.24639 4.66009 -0.015201 -0.096741 0.001988
7.02967 15.43281 4.16090 -0.603327 0.065625 -0.186788
1.37315 2.91189 1.69778 0.136557 -0.022551 -0.179870
3.28833 2.91501 3.58725 0.143617 0.053334 0.156442
5.20949 2.92044 1.69698 0.178045 0.019336 -0.189169
7.12299 2.94128 3.58271 0.188207 0.024087 0.195380
3.44185 16.66348 1.73656 0.100029 0.571694 0.404735
3.78846 15.44044 2.17636 0.183376 0.000984 0.225612
0.62079 2.86046 2.35378 -0.150246 -0.045082 0.137314
2.53630 2.85131 2.93066 -0.134604 -0.024403 -0.104558
4.45584 2.85115 2.34779 -0.171536 -0.023866 0.136989
6.36910 2.87098 2.93245 -0.187985 -0.031169 -0.162285
6.21447 15.97979 4.30475 0.676613 -0.709626 -0.180145
3.06241 17.29526 2.39679 -0.029843 -0.609409 -0.439415
1.07994 14.81564 0.85938 0.208041 0.416815 0.002932
-----------------------------------------------------------------------------------
total drift: 0.005117 0.006635 0.024011
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.2182969462 eV
energy without entropy= -205.2228978346 energy(sigma->0) = -205.21983058
d Force = 0.4678629E-01[ 0.360E-01, 0.576E-01] d Energy = 0.4682935E-01-0.431E-04
d Force = 0.1365200E+02[ 0.137E+02, 0.136E+02] d Ewald = 0.1365196E+02 0.407E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.046829 1 .order -0.046786 -0.057564 -0.036009
(g-gl).g = 0.331E+00 g.g = 0.312E+00 gl.gl = 0.269E+00
g(Force) = 0.312E+00 g(Stress)= 0.000E+00 ortho =-0.227E-01
gamma = 1.22805
trial = 0.20243
opt step = 0.54060 (harmonic = 0.54060) maximal distance =0.09558143
next E = -205.248332 (d E = -0.07686)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6564153E-01 (-0.3535971E+01)
number of electron 142.0000045 magnetization
augmentation part -1.4471855 magnetization
free energy = -0.205152651436E+03 energy without entropy= -0.205157076250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9896322E-01 (-0.1112185E+00)
number of electron 142.0000046 magnetization
augmentation part -1.4525268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
0.7731
free energy = -0.205251614653E+03 energy without entropy= -0.205256015164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3828034E-02 (-0.1887268E-02)
number of electron 142.0000046 magnetization
augmentation part -1.4471210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
1.1155 1.6818
free energy = -0.205247786618E+03 energy without entropy= -0.205252203660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1423495E-02 (-0.2069373E-02)
number of electron 142.0000045 magnetization
augmentation part -1.4542048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.0160 0.9855 0.6588
free energy = -0.205246363123E+03 energy without entropy= -0.205250800081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2626276E-03 (-0.5572072E-03)
number of electron 142.0000045 magnetization
augmentation part -1.4548432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.2449 0.8826 0.9236 0.9236
free energy = -0.205246625751E+03 energy without entropy= -0.205251073560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1389377E-03 (-0.1861663E-03)
number of electron 142.0000045 magnetization
augmentation part -1.4511303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
2.2603 1.0137 1.0137 0.9922 0.9922
free energy = -0.205246486813E+03 energy without entropy= -0.205250946058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6970956E-04 (-0.3354714E-04)
number of electron 142.0000045 magnetization
augmentation part -1.4507411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.5046 1.2767 1.2767 0.8207 0.9620 0.9620
free energy = -0.205246556523E+03 energy without entropy= -0.205251018498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.5750458E-04 (-0.4676675E-05)
number of electron 142.0000045 magnetization
augmentation part -1.4506979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
2.5398 0.9867 0.9867 1.3736 1.3736 0.8526 0.9534
free energy = -0.205246614027E+03 energy without entropy= -0.205251077340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.4253623E-04 (-0.1320644E-05)
number of electron 142.0000045 magnetization
augmentation part -1.4506805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
2.6614 1.7789 0.9963 0.9963 1.1224 1.1224 1.1370 0.8128
free energy = -0.205246656564E+03 energy without entropy= -0.205251119565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3496584E-04 (-0.5736784E-06)
number of electron 142.0000045 magnetization
augmentation part -1.4507474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
2.6965 1.8271 0.9815 0.9815 1.2983 1.2983 1.2191 0.8124 0.9453
free energy = -0.205246691529E+03 energy without entropy= -0.205251154911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2769019E-04 (-0.5460682E-06)
number of electron 142.0000045 magnetization
augmentation part -1.4508215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
2.7224 1.9461 1.1064 1.1064 0.9880 0.9880 1.1557 1.1557 1.0433 0.8185
free energy = -0.205246719220E+03 energy without entropy= -0.205251182619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 12) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1050731E-04 (-0.1406470E-06)
number of electron 142.0000045 magnetization
augmentation part -1.4507971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
2.7951 2.1092 1.5092 1.5092 1.1828 1.1828 0.9930 0.9930 0.8151 0.9866
0.9866
free energy = -0.205246729727E+03 energy without entropy= -0.205251192983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 13) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.1746904E-04 (-0.3523927E-06)
number of electron 142.0000045 magnetization
augmentation part -1.4507271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
3.5952 2.5787 1.4833 1.4833 1.0789 1.0789 0.9806 0.9806 0.8286 0.9507
1.0421 1.0421
free energy = -0.205246747196E+03 energy without entropy= -0.205251210755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 14) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.9831358E-05 (-0.1535685E-06)
number of electron 142.0000045 magnetization
augmentation part -1.4507271 magnetization
free energy = -0.205246757027E+03 energy without entropy= -0.205251220821E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3050 2 -88.3102 3 -88.3341 4 -88.3552 5 -88.0990
6 -88.1035 7 -88.1289 8 -88.4938 9 -88.2265 10 -88.7097
11 -88.3433 12 -88.7378 13 -88.3129 14 -88.3321 15 -88.3205
16 -88.3349 17 -88.0813 18 -88.7734 19 -88.2878 20 -88.1751
21 -88.3385 22 -88.7202 23 -88.3139 24 -88.7190 25 -75.4256
26 -75.6125 27 -75.6331 28 -75.6367 29 -75.6320 30 -76.9480
31 -33.1388 32 -38.9094 33 -38.9233 34 -38.9411 35 -38.9183
36 -39.4931 37 -40.5423 38 -35.6381
E-fermi : 0.8625 XC(G=0): -5.6960 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3003 2.00000
2 -20.3611 2.00000
3 -19.8322 2.00000
4 -19.8289 2.00000
5 -19.5019 2.00000
6 -19.3348 2.00000
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69 0.3571 2.00205
70 0.5253 2.03832
71 0.7122 1.95319
72 1.3605 -0.00242
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90 3.7077 -0.00000
91 3.9565 -0.00000
92 4.0444 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3001 2.00000
2 -20.2092 2.00000
3 -20.1979 2.00000
4 -19.5017 2.00000
5 -19.4810 2.00000
6 -19.4676 2.00000
7 -10.5101 2.00000
8 -10.4422 2.00000
9 -10.1406 2.00000
10 -9.9501 2.00000
11 -9.7008 2.00000
12 -9.3380 2.00000
13 -9.2689 2.00000
14 -8.6725 2.00000
15 -8.5968 2.00000
16 -8.0155 2.00000
17 -7.9897 2.00000
18 -7.8883 2.00000
19 -7.8044 2.00000
20 -7.3188 2.00000
21 -7.1846 2.00000
22 -7.0703 2.00000
23 -6.8895 2.00000
24 -6.6813 2.00000
25 -6.5456 2.00000
26 -6.2830 2.00000
27 -6.1209 2.00000
28 -6.1092 2.00000
29 -5.7925 2.00000
30 -5.5303 2.00000
31 -5.3267 2.00000
32 -4.9560 2.00000
33 -4.7571 2.00000
34 -4.5384 2.00000
35 -4.2142 2.00000
36 -4.0462 2.00000
37 -4.0349 2.00000
38 -3.8568 2.00000
39 -3.6202 2.00000
40 -3.5488 2.00000
41 -3.5429 2.00000
42 -3.3991 2.00000
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44 -3.3084 2.00000
45 -3.2018 2.00000
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47 -2.9826 2.00000
48 -2.7873 2.00000
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52 -2.4608 2.00000
53 -2.3813 2.00000
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55 -2.2484 2.00000
56 -1.9757 2.00000
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60 -1.7038 2.00000
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65 -1.0074 2.00000
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67 -0.7848 2.00000
68 -0.7300 2.00000
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70 -0.1340 2.00000
71 0.0773 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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2 -20.3296 2.00000
3 -19.8302 2.00000
4 -19.8270 2.00000
5 -19.5010 2.00000
6 -19.3781 2.00000
7 -10.5416 2.00000
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14 -8.8670 2.00000
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18 -8.3124 2.00000
19 -8.0356 2.00000
20 -7.9918 2.00000
21 -7.6037 2.00000
22 -7.2160 2.00000
23 -6.9588 2.00000
24 -6.7849 2.00000
25 -6.4714 2.00000
26 -6.2523 2.00000
27 -5.9590 2.00000
28 -5.8902 2.00000
29 -5.7381 2.00000
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31 -5.4560 2.00000
32 -5.4044 2.00000
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34 -4.9385 2.00000
35 -4.5364 2.00000
36 -4.4494 2.00000
37 -4.2470 2.00000
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42 -3.4660 2.00000
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50 -2.4437 2.00000
51 -2.3673 2.00000
52 -2.1532 2.00000
53 -1.9907 2.00000
54 -1.8179 2.00000
55 -1.5813 2.00000
56 -1.5331 2.00000
57 -1.4418 2.00000
58 -1.3850 2.00000
59 -1.2283 2.00000
60 -1.1094 2.00000
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63 -0.8066 2.00000
64 -0.6799 2.00000
65 -0.5336 2.00000
66 -0.4388 2.00000
67 -0.3352 2.00000
68 -0.2721 2.00000
69 -0.1426 2.00000
70 0.0897 2.00000
71 0.3793 2.00334
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74 2.3875 -0.00000
75 2.5305 -0.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.2998 2.00000
2 -20.1850 2.00000
3 -20.1736 2.00000
4 -19.5088 2.00000
5 -19.5007 2.00000
6 -19.4956 2.00000
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28 -5.4574 2.00000
29 -5.3603 2.00000
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92 4.5870 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.013 26.530 0.001 0.002 -0.000 0.001 0.003 -0.000
26.530 37.024 0.001 0.002 -0.000 0.002 0.004 -0.000
0.001 0.001 4.269 -0.000 0.000 7.960 -0.001 0.000
0.002 0.002 -0.000 4.269 -0.000 -0.001 7.960 -0.000
-0.000 -0.000 0.000 -0.000 4.269 0.000 -0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.851 -0.001 0.000
0.003 0.004 -0.001 7.960 -0.000 -0.001 14.851 -0.000
-0.000 -0.000 0.000 -0.000 7.960 0.000 -0.000 14.850
total augmentation occupancy for first ion, spin component: 1
5.651 -2.130 0.018 0.001 -0.006 -0.005 0.003 0.001
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0.018 -0.025 3.013 0.016 -0.010 -0.676 -0.003 0.004
0.001 -0.014 0.016 2.951 -0.012 -0.002 -0.667 0.004
-0.006 0.003 -0.010 -0.012 2.942 0.004 0.004 -0.656
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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 51.43467 51.43467 51.43467
Ewald 12097.89379-14666.57199 12115.37417 -135.03562 29.40181 -10.28497
Hartree 13553.88598-12434.32426 13476.89774 -37.99012 -3.83942 8.08024
E(xc) -516.29364 -516.57203 -515.95785 -0.42661 0.15615 -0.18246
Local -27421.13722 25331.58451-27356.75177 154.54316 -13.07644 -3.41386
n-local 759.09990 759.91446 756.82337 -1.54286 -0.28463 1.47125
augment -98.79486 -97.15251 -97.56387 1.14201 -0.80546 0.44629
Kinetic 1577.35972 1567.70511 1566.33274 21.70495 -11.09647 3.91725
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.4483363 -3.9820352 -3.4108063 2.3949088 0.4555522 0.0337488
in kB 5.2535900 -6.0666879 -5.1964124 3.6486780 0.6940403 0.0514167
external PRESSURE = -2.0031701 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.544E+00 0.799E+02 0.217E+01 0.569E+00 -.802E+02 -.269E+01 0.291E-01 0.348E+00 0.459E+00 -.345E-05 -.907E-05 0.129E-04
-.195E+00 -.400E+01 0.631E+00 0.194E+00 0.434E+01 -.490E+00 0.321E-01 -.294E+00 -.444E-01 0.499E-05 0.103E-03 -.628E-05
0.384E+00 0.779E+02 -.305E+01 -.314E+00 -.782E+02 0.334E+01 -.108E+00 0.269E+00 -.278E+00 -.137E-05 0.271E-04 0.119E-04
-.172E+00 -.904E+01 0.990E+00 0.212E+00 0.901E+01 -.687E+00 -.115E+00 -.852E-01 -.330E+00 -.678E-05 0.817E-04 -.200E-04
-.194E+01 -.279E+03 0.496E+01 0.196E+00 0.279E+03 -.679E+01 0.146E+01 -.695E-01 0.161E+01 -.656E-04 -.342E-03 0.179E-04
0.118E+02 -.283E+03 -.459E+02 -.118E+02 0.285E+03 0.438E+02 0.284E+00 -.174E+01 0.203E+01 0.772E-04 -.262E-03 -.433E-05
0.517E+00 -.184E+03 0.177E+01 -.257E+00 0.184E+03 -.127E+01 -.337E+00 -.858E+00 -.757E+00 -.608E-04 0.101E-03 0.304E-04
-.526E+00 -.195E+03 0.323E+01 0.267E+00 0.194E+03 -.163E+01 0.421E+00 0.160E+01 -.169E+01 0.748E-05 0.100E-03 0.881E-05
0.267E-01 -.915E+02 -.511E+00 -.833E-01 0.920E+02 0.343E+00 -.797E-01 -.601E+00 0.201E+00 -.272E-05 0.170E-03 -.874E-05
0.183E+01 0.180E+03 0.517E+02 -.181E+01 -.178E+03 -.531E+02 0.275E-01 -.141E+01 0.127E+01 -.576E-05 -.416E-03 0.166E-04
-.226E+01 -.101E+03 -.131E+01 0.204E+01 0.100E+03 0.102E+01 0.253E+00 0.191E+00 0.240E+00 -.117E-04 0.118E-03 -.885E-05
0.215E+01 0.178E+03 -.508E+02 -.215E+01 -.177E+03 0.525E+02 -.344E-02 -.122E+01 -.151E+01 -.317E-04 -.163E-03 0.181E-03
0.944E+00 0.790E+02 0.247E+01 -.918E+00 -.793E+02 -.282E+01 -.109E+00 0.225E+00 0.336E+00 0.551E-05 -.693E-05 0.148E-04
0.218E+00 -.647E+01 -.890E+00 -.212E+00 0.659E+01 0.673E+00 -.596E-01 0.306E-01 0.309E+00 -.610E-05 0.755E-04 -.210E-04
0.624E-03 0.770E+02 -.267E+01 -.225E-01 -.773E+02 0.307E+01 0.364E-01 0.177E+00 -.408E+00 -.820E-06 0.923E-05 0.812E-05
0.203E+00 -.983E+01 0.729E+00 -.257E+00 0.985E+01 -.600E+00 0.877E-01 0.483E-01 -.175E+00 0.529E-05 0.843E-04 -.202E-04
-.163E+02 -.257E+03 0.225E+02 0.159E+02 0.259E+03 -.219E+02 0.391E+00 -.171E+01 -.519E+00 0.818E-04 -.216E-03 0.998E-04
0.255E+01 -.228E+03 0.357E+02 -.217E+01 0.227E+03 -.370E+02 -.599E+00 0.216E+01 0.208E+01 -.146E-03 -.919E-03 -.363E-03
-.151E+00 -.188E+03 0.211E+01 0.359E+00 0.189E+03 -.226E+01 0.438E-01 -.406E+00 0.713E-01 0.516E-04 0.129E-03 -.154E-04
0.556E+00 -.188E+03 -.217E+01 -.713E+00 0.189E+03 0.189E+01 -.663E-01 -.102E+01 0.754E-01 -.633E-05 0.121E-03 -.446E-04
-.659E+00 -.984E+02 0.724E+00 0.657E+00 0.983E+02 -.573E+00 0.301E-01 0.306E+00 -.158E+00 -.517E-05 0.165E-03 0.130E-04
0.315E+01 0.178E+03 0.514E+02 -.312E+01 -.176E+03 -.529E+02 -.724E-01 -.136E+01 0.134E+01 0.183E-04 -.389E-03 0.210E-04
0.172E+01 -.101E+03 -.184E+01 -.149E+01 0.101E+03 0.154E+01 -.281E+00 0.287E+00 0.405E+00 0.175E-04 0.189E-03 0.235E-04
0.267E+01 0.176E+03 -.514E+02 -.264E+01 -.175E+03 0.530E+02 -.314E-01 -.122E+01 -.141E+01 0.714E-05 -.328E-03 0.465E-04
-.475E+02 -.561E+03 -.408E+02 0.818E+02 0.565E+03 0.502E+02 -.349E+02 -.432E+01 -.966E+01 -.736E-03 -.172E-02 -.416E-03
-.260E+02 0.607E+03 0.503E+02 0.490E+02 -.629E+03 -.566E+02 -.231E+02 0.215E+02 0.651E+01 -.900E-04 -.118E-02 -.133E-03
-.260E+02 0.604E+03 -.497E+02 0.490E+02 -.625E+03 0.561E+02 -.231E+02 0.212E+02 -.663E+01 -.180E-03 -.107E-02 0.916E-05
-.249E+02 0.604E+03 0.497E+02 0.481E+02 -.626E+03 -.561E+02 -.233E+02 0.210E+02 0.660E+01 -.305E-04 -.105E-02 -.116E-03
-.250E+02 0.601E+03 -.499E+02 0.481E+02 -.622E+03 0.561E+02 -.233E+02 0.208E+02 -.640E+01 -.584E-04 -.105E-02 0.250E-04
0.102E+02 -.584E+03 0.711E+02 -.615E+00 0.595E+03 -.108E+03 -.959E+01 -.104E+02 0.373E+02 0.192E-03 -.183E-02 0.615E-03
-.262E+02 -.180E+03 -.244E+02 0.285E+02 0.177E+03 0.250E+02 -.237E+01 0.289E+01 -.412E+00 0.778E-04 -.779E-03 0.114E-03
0.406E+02 0.103E+03 -.312E+02 -.456E+02 -.104E+03 0.358E+02 0.516E+01 0.567E+00 -.466E+01 0.292E-04 -.206E-03 -.411E-04
0.405E+02 0.104E+03 0.312E+02 -.455E+02 -.105E+03 -.358E+02 0.515E+01 0.679E+00 0.466E+01 -.180E-03 -.216E-03 -.151E-03
0.412E+02 0.104E+03 -.311E+02 -.462E+02 -.105E+03 0.357E+02 0.519E+01 0.712E+00 -.464E+01 0.660E-04 -.198E-03 -.831E-04
0.409E+02 0.104E+03 0.306E+02 -.460E+02 -.105E+03 -.351E+02 0.517E+01 0.713E+00 0.460E+01 -.253E-04 -.198E-03 -.307E-04
0.614E+02 -.135E+03 -.176E+02 -.669E+02 0.139E+03 0.187E+02 0.619E+01 -.428E+01 -.132E+01 -.486E-03 -.337E-04 0.473E-04
0.405E+02 -.137E+03 -.492E+02 -.438E+02 0.141E+03 0.533E+02 0.353E+01 -.490E+01 -.468E+01 -.448E-04 -.209E-03 0.857E-04
0.206E+01 -.949E+02 0.140E+02 -.223E+01 0.970E+02 -.160E+02 0.377E+00 -.188E+01 0.219E+01 0.205E-04 -.181E-03 0.298E-04
-----------------------------------------------------------------------------------------------
0.108E+03 -.578E+02 -.266E+02 -.120E-13 -.227E-12 -.107E-13 -.108E+03 0.579E+02 0.266E+02 -.152E-02 -.115E-01 -.510E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26588 6.17642 1.95604 0.053648 0.062876 -0.055566
1.25349 8.09630 0.59653 0.031642 0.041057 0.095622
3.18949 6.21258 3.33848 -0.037936 -0.045929 0.014465
3.18082 8.15994 4.67611 -0.075498 -0.113208 -0.027601
1.22083 13.82523 1.96495 -0.283032 0.274336 -0.220504
3.01939 14.05079 3.45393 0.331507 -0.068545 -0.040005
1.19536 11.91982 0.67536 -0.077148 -0.168579 -0.249978
3.06300 12.01094 4.69108 0.162497 0.228989 -0.085896
1.25006 9.99516 1.97199 -0.136437 -0.096664 0.032606
1.29861 4.21266 0.62573 0.043387 0.118080 -0.125889
3.15943 10.08694 3.31777 0.029746 0.040301 -0.050188
3.21807 4.22110 4.65998 -0.007144 0.154483 0.137974
5.10768 6.19563 1.95598 -0.083616 -0.028607 -0.017838
5.09091 8.11455 0.60880 -0.053773 0.152308 0.092209
7.01539 6.22183 3.34092 0.014351 -0.093513 -0.015742
6.99536 8.15285 4.67238 0.033913 0.073739 -0.046658
4.93541 13.84882 1.96186 -0.062440 -0.046996 0.108995
6.92683 13.96871 3.24553 -0.218303 0.653260 0.716442
5.01351 11.99402 0.55916 0.251072 -0.076344 -0.086892
6.98372 12.06654 4.68160 -0.223311 -0.241553 -0.208789
5.07233 10.05678 1.94680 0.027555 0.213658 -0.007057
5.13689 4.22726 0.62759 -0.040703 0.085783 -0.178654
6.99216 10.08959 3.32197 -0.053220 0.188076 0.104883
7.04874 4.24238 4.65820 -0.004202 0.065022 0.176486
7.03591 15.42766 4.14867 -0.635736 -0.063343 -0.244404
1.37593 2.91010 1.69339 -0.116137 -0.186434 0.192165
3.29072 2.91687 3.59209 -0.074038 -0.110991 -0.216413
5.21326 2.92215 1.69192 -0.104093 -0.188951 0.242997
7.12736 2.94343 3.58752 -0.132387 -0.182405 -0.253241
3.50002 16.69474 1.76115 -0.047504 0.557353 0.559036
3.84825 15.46884 2.19969 -0.035703 0.102081 0.214206
0.61757 2.85902 2.35746 0.100843 -0.028917 -0.067569
2.53340 2.84990 2.92839 0.089952 -0.002346 0.082422
4.45241 2.85040 2.35052 0.104864 0.001036 -0.086413
6.36518 2.87088 2.92918 0.117827 -0.004958 0.079893
6.21380 15.96102 4.30364 0.677429 -0.679291 -0.177490
3.03418 17.31045 2.39119 0.223308 -0.820671 -0.567588
1.07019 14.82715 0.84962 0.208821 0.235806 0.179974
-----------------------------------------------------------------------------------
total drift: 0.007180 0.024322 0.013884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.2467570274 eV
energy without entropy= -205.2512208208 energy(sigma->0) = -205.24824496
d Force = 0.2743398E-01[-0.529E-02, 0.602E-01] d Energy = 0.2846008E-01-0.103E-02
d Force = 0.2319771E+02[ 0.234E+02, 0.230E+02] d Ewald = 0.2320179E+02-0.408E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3703650E-01 (-0.6563202E+00)
number of electron 142.0000013 magnetization
augmentation part -1.4446632 magnetization
free energy = -0.205283783696E+03 energy without entropy= -0.205288071001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1984387E-01 (-0.2180417E-01)
number of electron 142.0000013 magnetization
augmentation part -1.4365860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
0.7549
free energy = -0.205303627564E+03 energy without entropy= -0.205307942502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1460689E-02 (-0.5248513E-03)
number of electron 142.0000013 magnetization
augmentation part -1.4402347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
1.1983 1.1983
free energy = -0.205302166876E+03 energy without entropy= -0.205306499164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3578723E-03 (-0.2789384E-03)
number of electron 142.0000013 magnetization
augmentation part -1.4423414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
1.7922 1.0988 1.0988
free energy = -0.205301809003E+03 energy without entropy= -0.205306141782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4733161E-04 (-0.7016722E-04)
number of electron 142.0000013 magnetization
augmentation part -1.4423510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
2.3496 1.1089 1.1089 0.8640
free energy = -0.205301856335E+03 energy without entropy= -0.205306190095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3611101E-04 (-0.1525554E-04)
number of electron 142.0000013 magnetization
augmentation part -1.4424007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.3499 1.1515 1.1515 0.8652 0.8652
free energy = -0.205301892446E+03 energy without entropy= -0.205306228959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1001247E-04 (-0.2495990E-05)
number of electron 142.0000013 magnetization
augmentation part -1.4426210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
2.5346 1.4703 1.4703 0.8444 1.0060 1.0060
free energy = -0.205301902459E+03 energy without entropy= -0.205306238171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2014324E-04 (-0.1352587E-05)
number of electron 142.0000013 magnetization
augmentation part -1.4425409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
2.6122 1.6240 1.3630 0.9491 0.9491 1.0131 1.0131
free energy = -0.205301922602E+03 energy without entropy= -0.205306257471E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.8819801E-05 (-0.4230849E-06)
number of electron 142.0000013 magnetization
augmentation part -1.4425409 magnetization
free energy = -0.205301931422E+03 energy without entropy= -0.205306265803E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3154 2 -88.3198 3 -88.3443 4 -88.3638 5 -88.1063
6 -88.1108 7 -88.1380 8 -88.4999 9 -88.2363 10 -88.7206
11 -88.3517 12 -88.7481 13 -88.3232 14 -88.3414 15 -88.3304
16 -88.3448 17 -88.0880 18 -88.7751 19 -88.3004 20 -88.1810
21 -88.3480 22 -88.7314 23 -88.3240 24 -88.7304 25 -75.4856
26 -75.6005 27 -75.6217 28 -75.6263 29 -75.6223 30 -76.9496
31 -33.1530 32 -38.9078 33 -38.9238 34 -38.9436 35 -38.9220
36 -39.7484 37 -40.7289 38 -35.6465
E-fermi : 0.8539 XC(G=0): -5.6808 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3577 2.00000
2 -20.3513 2.00000
3 -19.8197 2.00000
4 -19.8172 2.00000
5 -19.6843 2.00000
6 -19.3199 2.00000
7 -11.0131 2.00000
8 -10.5497 2.00000
9 -10.0048 2.00000
10 -9.6414 2.00000
11 -9.0603 2.00000
12 -9.0083 2.00000
13 -8.9693 2.00000
14 -8.7372 2.00000
15 -8.6176 2.00000
16 -8.3780 2.00000
17 -8.2403 2.00000
18 -8.1092 2.00000
19 -7.7617 2.00000
20 -7.7430 2.00000
21 -7.4309 2.00000
22 -7.2867 2.00000
23 -6.9286 2.00000
24 -6.7295 2.00000
25 -6.4315 2.00000
26 -6.2340 2.00000
27 -6.2133 2.00000
28 -5.9612 2.00000
29 -5.6480 2.00000
30 -5.5326 2.00000
31 -5.2647 2.00000
32 -5.1753 2.00000
33 -4.9584 2.00000
34 -4.9235 2.00000
35 -4.5065 2.00000
36 -4.3791 2.00000
37 -4.2239 2.00000
38 -3.7060 2.00000
39 -3.6594 2.00000
40 -3.6495 2.00000
41 -3.6135 2.00000
42 -3.4608 2.00000
43 -3.3177 2.00000
44 -3.2286 2.00000
45 -3.2175 2.00000
46 -3.0399 2.00000
47 -3.0218 2.00000
48 -2.7950 2.00000
49 -2.7432 2.00000
50 -2.7273 2.00000
51 -2.5487 2.00000
52 -2.3490 2.00000
53 -2.2814 2.00000
54 -2.2124 2.00000
55 -2.0314 2.00000
56 -1.8683 2.00000
57 -1.8418 2.00000
58 -1.6153 2.00000
59 -1.6032 2.00000
60 -1.3847 2.00000
61 -1.3083 2.00000
62 -1.2143 2.00000
63 -0.9517 2.00000
64 -0.8827 2.00000
65 -0.7592 2.00000
66 -0.5798 2.00000
67 -0.0839 2.00000
68 -0.0527 2.00000
69 0.3470 2.00198
70 0.5160 2.03801
71 0.7035 1.95351
72 1.3671 -0.00172
73 1.7032 -0.00000
74 1.7808 -0.00000
75 1.8697 -0.00000
76 1.9293 -0.00000
77 2.0847 -0.00000
78 2.2367 -0.00000
79 2.4032 -0.00000
80 2.5018 -0.00000
81 2.8262 -0.00000
82 2.9248 -0.00000
83 2.9926 -0.00000
84 3.0865 -0.00000
85 3.2404 -0.00000
86 3.5533 -0.00000
87 3.5993 -0.00000
88 3.6202 -0.00000
89 3.6718 -0.00000
90 3.7352 -0.00000
91 3.9453 -0.00000
92 4.0390 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3575 2.00000
2 -20.2002 2.00000
3 -20.1861 2.00000
4 -19.6841 2.00000
5 -19.4677 2.00000
6 -19.4530 2.00000
7 -10.5151 2.00000
8 -10.4506 2.00000
9 -10.1561 2.00000
10 -9.9662 2.00000
11 -9.7372 2.00000
12 -9.3529 2.00000
13 -9.2931 2.00000
14 -8.6784 2.00000
15 -8.6332 2.00000
16 -8.0082 2.00000
17 -7.9829 2.00000
18 -7.9427 2.00000
19 -7.8133 2.00000
20 -7.3367 2.00000
21 -7.1889 2.00000
22 -7.0852 2.00000
23 -6.8959 2.00000
24 -6.6895 2.00000
25 -6.5505 2.00000
26 -6.3024 2.00000
27 -6.1260 2.00000
28 -6.1147 2.00000
29 -5.7959 2.00000
30 -5.5375 2.00000
31 -5.3186 2.00000
32 -4.9619 2.00000
33 -4.7498 2.00000
34 -4.5338 2.00000
35 -4.2201 2.00000
36 -4.0378 2.00000
37 -4.0256 2.00000
38 -3.8620 2.00000
39 -3.6443 2.00000
40 -3.5408 2.00000
41 -3.5359 2.00000
42 -3.4120 2.00000
43 -3.3807 2.00000
44 -3.3204 2.00000
45 -3.2494 2.00000
46 -3.1006 2.00000
47 -2.9879 2.00000
48 -2.7937 2.00000
49 -2.6751 2.00000
50 -2.6683 2.00000
51 -2.6217 2.00000
52 -2.4712 2.00000
53 -2.3886 2.00000
54 -2.3483 2.00000
55 -2.2602 2.00000
56 -1.9814 2.00000
57 -1.9214 2.00000
58 -1.7649 2.00000
59 -1.7425 2.00000
60 -1.7107 2.00000
61 -1.4804 2.00000
62 -1.3751 2.00000
63 -1.2794 2.00000
64 -1.2607 2.00000
65 -1.0203 2.00000
66 -0.8526 2.00000
67 -0.7926 2.00000
68 -0.7357 2.00000
69 -0.3974 2.00000
70 -0.1479 2.00000
71 0.0693 2.00000
72 1.8442 -0.00000
73 1.9033 -0.00000
74 2.0640 -0.00000
75 2.1482 -0.00000
76 2.4292 -0.00000
77 2.6395 -0.00000
78 2.7500 -0.00000
79 2.8559 -0.00000
80 3.0339 -0.00000
81 3.3488 -0.00000
82 3.5129 -0.00000
83 3.6040 -0.00000
84 3.6372 -0.00000
85 3.6997 -0.00000
86 3.8192 -0.00000
87 3.9415 -0.00000
88 3.9746 -0.00000
89 4.1619 -0.00000
90 4.2537 -0.00000
91 4.3441 -0.00000
92 4.3573 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3573 2.00000
2 -20.3199 2.00000
3 -19.8177 2.00000
4 -19.8154 2.00000
5 -19.6834 2.00000
6 -19.3631 2.00000
7 -10.5490 2.00000
8 -10.1972 2.00000
9 -9.8279 2.00000
10 -9.4400 2.00000
11 -9.1834 2.00000
12 -8.9937 2.00000
13 -8.9042 2.00000
14 -8.8756 2.00000
15 -8.8656 2.00000
16 -8.6989 2.00000
17 -8.5878 2.00000
18 -8.3459 2.00000
19 -8.0401 2.00000
20 -7.9782 2.00000
21 -7.6366 2.00000
22 -7.2264 2.00000
23 -6.9597 2.00000
24 -6.8098 2.00000
25 -6.4831 2.00000
26 -6.2561 2.00000
27 -5.9668 2.00000
28 -5.8984 2.00000
29 -5.7460 2.00000
30 -5.4836 2.00000
31 -5.4635 2.00000
32 -5.4143 2.00000
33 -5.2473 2.00000
34 -4.9431 2.00000
35 -4.5408 2.00000
36 -4.4463 2.00000
37 -4.2495 2.00000
38 -4.1995 2.00000
39 -4.1910 2.00000
40 -3.8808 2.00000
41 -3.6730 2.00000
42 -3.4540 2.00000
43 -3.4061 2.00000
44 -3.3007 2.00000
45 -3.1820 2.00000
46 -3.1525 2.00000
47 -2.9598 2.00000
48 -2.8064 2.00000
49 -2.5955 2.00000
50 -2.4575 2.00000
51 -2.3807 2.00000
52 -2.1634 2.00000
53 -1.9971 2.00000
54 -1.8273 2.00000
55 -1.5867 2.00000
56 -1.5417 2.00000
57 -1.4493 2.00000
58 -1.3964 2.00000
59 -1.2372 2.00000
60 -1.1201 2.00000
61 -1.0195 2.00000
62 -0.8857 2.00000
63 -0.8141 2.00000
64 -0.6933 2.00000
65 -0.5390 2.00000
66 -0.4503 2.00000
67 -0.3416 2.00000
68 -0.2794 2.00000
69 -0.1511 2.00000
70 0.0706 2.00000
71 0.3674 2.00312
72 1.5381 -0.00001
73 1.9345 -0.00000
74 2.3772 -0.00000
75 2.5226 -0.00000
76 2.6372 -0.00000
77 2.6830 -0.00000
78 2.7210 -0.00000
79 2.8083 -0.00000
80 2.8744 -0.00000
81 2.9807 -0.00000
82 3.0896 -0.00000
83 3.1579 -0.00000
84 3.4107 -0.00000
85 3.5128 -0.00000
86 3.5740 -0.00000
87 3.8298 -0.00000
88 3.9293 -0.00000
89 3.9607 -0.00000
90 4.0609 -0.00000
91 4.1545 -0.00000
92 4.3195 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3572 2.00000
2 -20.1761 2.00000
3 -20.1619 2.00000
4 -19.6832 2.00000
5 -19.4954 2.00000
6 -19.4808 2.00000
7 -10.1367 2.00000
8 -10.0157 2.00000
9 -9.9175 2.00000
10 -9.6011 2.00000
11 -9.5043 2.00000
12 -9.1406 2.00000
13 -9.1150 2.00000
14 -8.8392 2.00000
15 -8.8143 2.00000
16 -8.6072 2.00000
17 -8.5688 2.00000
18 -8.5122 2.00000
19 -8.4483 2.00000
20 -8.0630 2.00000
21 -8.0499 2.00000
22 -7.3624 2.00000
23 -6.8741 2.00000
24 -6.8635 2.00000
25 -6.0621 2.00000
26 -5.7428 2.00000
27 -5.6507 2.00000
28 -5.4656 2.00000
29 -5.3634 2.00000
30 -5.1697 2.00000
31 -5.1355 2.00000
32 -5.0134 2.00000
33 -4.9169 2.00000
34 -4.6583 2.00000
35 -4.5131 2.00000
36 -4.3762 2.00000
37 -4.1779 2.00000
38 -4.0261 2.00000
39 -3.8376 2.00000
40 -3.8021 2.00000
41 -3.7540 2.00000
42 -3.6926 2.00000
43 -3.5914 2.00000
44 -3.3585 2.00000
45 -3.1411 2.00000
46 -3.0759 2.00000
47 -3.0504 2.00000
48 -2.9618 2.00000
49 -2.8390 2.00000
50 -2.7387 2.00000
51 -2.6270 2.00000
52 -2.5019 2.00000
53 -2.4512 2.00000
54 -2.2575 2.00000
55 -2.2007 2.00000
56 -2.0336 2.00000
57 -1.8863 2.00000
58 -1.7122 2.00000
59 -1.5120 2.00000
60 -1.3953 2.00000
61 -1.2349 2.00000
62 -1.2017 2.00000
63 -1.0467 2.00000
64 -0.9618 2.00000
65 -0.8359 2.00000
66 -0.7630 2.00000
67 -0.5671 2.00000
68 -0.4277 2.00000
69 -0.3136 2.00000
70 -0.1381 2.00000
71 0.3182 2.00100
72 2.3148 -0.00000
73 2.4309 -0.00000
74 2.7403 -0.00000
75 2.7888 -0.00000
76 2.8947 -0.00000
77 2.9455 -0.00000
78 3.0062 -0.00000
79 3.2145 -0.00000
80 3.2702 -0.00000
81 3.4693 -0.00000
82 3.5944 -0.00000
83 3.7637 -0.00000
84 3.8620 -0.00000
85 3.9946 -0.00000
86 4.0970 -0.00000
87 4.1734 -0.00000
88 4.2783 -0.00000
89 4.3118 -0.00000
90 4.4250 -0.00000
91 4.4980 -0.00000
92 4.5905 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.015 26.532 0.001 0.002 -0.000 0.001 0.003 -0.000
26.532 37.026 0.001 0.002 -0.000 0.002 0.004 -0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.001 0.000
0.002 0.002 -0.000 4.269 -0.000 -0.001 7.960 -0.000
-0.000 -0.000 0.000 -0.000 4.269 0.000 -0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.852 -0.001 0.000
0.003 0.004 -0.001 7.960 -0.000 -0.001 14.851 -0.000
-0.000 -0.000 0.000 -0.000 7.960 0.000 -0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.651 -2.130 0.020 0.000 -0.005 -0.006 0.003 0.001
-2.130 0.915 -0.026 -0.014 0.003 0.006 0.002 -0.000
0.020 -0.026 3.012 0.015 -0.009 -0.675 -0.002 0.003
0.000 -0.014 0.015 2.951 -0.011 -0.002 -0.667 0.003
-0.005 0.003 -0.009 -0.011 2.942 0.003 0.003 -0.656
-0.006 0.006 -0.675 -0.002 0.003 0.160 0.000 -0.001
0.003 0.002 -0.002 -0.667 0.003 0.000 0.159 -0.001
0.001 -0.000 0.003 0.003 -0.656 -0.001 -0.001 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12087.37643-14648.61909 12095.72024 -138.34460 31.32869 -12.81019
Hartree 13538.73099-12415.43058 13459.28175 -39.13164 -3.72140 8.20744
E(xc) -516.39521 -516.68665 -516.08170 -0.43440 0.14710 -0.19039
Local -27393.97364 25294.54529-27319.82352 157.99555 -14.74903 -1.93242
n-local 758.59933 759.48598 756.32569 -1.37643 -0.23960 1.48082
augment -98.79557 -97.07940 -97.47712 1.18016 -0.80482 0.48859
Kinetic 1577.31578 1568.26957 1567.47315 22.00534 -10.88499 4.46100
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.2927859 -4.0802201 -3.1468371 1.8939873 1.0759579 -0.2951485
in kB 6.5401211 -6.2162740 -4.7942515 2.8855170 1.6392373 -0.4496630
external PRESSURE = -1.4901348 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.458E+00 0.799E+02 0.217E+01 0.486E+00 -.802E+02 -.268E+01 0.158E-01 0.330E+00 0.462E+00 -.632E-04 -.270E-03 -.167E-04
-.926E-01 -.404E+01 0.651E+00 0.977E-01 0.438E+01 -.514E+00 0.739E-02 -.302E+00 -.572E-01 -.517E-04 -.457E-03 -.446E-05
0.369E+00 0.778E+02 -.300E+01 -.299E+00 -.781E+02 0.329E+01 -.110E+00 0.245E+00 -.286E+00 0.253E-04 -.305E-03 -.435E-05
-.263E+00 -.928E+01 0.101E+01 0.305E+00 0.924E+01 -.701E+00 -.105E+00 -.465E-01 -.334E+00 0.736E-04 -.353E-03 0.232E-04
-.259E+01 -.279E+03 0.524E+01 0.881E+00 0.280E+03 -.700E+01 0.147E+01 -.982E-01 0.158E+01 -.299E-03 0.982E-03 0.588E-04
0.126E+02 -.283E+03 -.452E+02 -.126E+02 0.285E+03 0.432E+02 0.235E+00 -.170E+01 0.197E+01 -.626E-03 0.203E-03 -.701E-04
0.752E-01 -.184E+03 0.153E+01 0.157E+00 0.184E+03 -.105E+01 -.286E+00 -.820E+00 -.696E+00 0.206E-03 0.849E-03 0.188E-03
-.344E+00 -.195E+03 0.316E+01 0.851E-01 0.194E+03 -.158E+01 0.411E+00 0.154E+01 -.169E+01 -.206E-03 0.547E-03 0.289E-04
-.391E-01 -.915E+02 -.541E+00 -.729E-02 0.920E+02 0.381E+00 -.863E-01 -.567E+00 0.208E+00 0.867E-04 0.823E-04 -.117E-04
0.178E+01 0.180E+03 0.514E+02 -.176E+01 -.178E+03 -.528E+02 0.221E-01 -.150E+01 0.135E+01 -.143E-04 0.105E-02 -.139E-03
-.223E+01 -.101E+03 -.144E+01 0.201E+01 0.101E+03 0.113E+01 0.245E+00 0.205E+00 0.279E+00 -.246E-04 0.530E-04 0.274E-04
0.214E+01 0.178E+03 -.505E+02 -.214E+01 -.177E+03 0.521E+02 -.861E-02 -.130E+01 -.159E+01 -.219E-04 0.976E-03 0.920E-04
0.854E+00 0.789E+02 0.249E+01 -.830E+00 -.791E+02 -.285E+01 -.984E-01 0.242E+00 0.329E+00 0.691E-04 -.190E-03 -.471E-04
0.108E+00 -.664E+01 -.972E+00 -.109E+00 0.676E+01 0.741E+00 -.348E-01 0.468E-01 0.326E+00 0.663E-04 -.463E-03 0.241E-04
0.188E-01 0.769E+02 -.261E+01 -.405E-01 -.772E+02 0.301E+01 0.360E-01 0.191E+00 -.417E+00 -.206E-04 -.216E-03 0.156E-04
0.293E+00 -.988E+01 0.760E+00 -.348E+00 0.990E+01 -.622E+00 0.728E-01 0.651E-01 -.171E+00 -.652E-04 -.549E-03 0.235E-04
-.154E+02 -.257E+03 0.232E+02 0.149E+02 0.258E+03 -.224E+02 0.335E+00 -.172E+01 -.682E+00 0.318E-03 0.434E-03 -.835E-04
0.198E+01 -.226E+03 0.360E+02 -.165E+01 0.225E+03 -.373E+02 -.515E+00 0.186E+01 0.195E+01 0.655E-03 0.252E-02 0.860E-03
0.260E+00 -.188E+03 0.192E+01 -.347E-01 0.189E+03 -.210E+01 0.540E-03 -.344E+00 0.138E+00 -.143E-03 0.662E-03 0.107E-03
0.326E+00 -.188E+03 -.212E+01 -.482E+00 0.188E+03 0.186E+01 -.502E-01 -.969E+00 0.438E-01 0.215E-03 0.107E-02 0.485E-04
-.614E+00 -.984E+02 0.749E+00 0.598E+00 0.984E+02 -.587E+00 0.510E-01 0.279E+00 -.173E+00 -.517E-04 -.166E-03 -.898E-05
0.311E+01 0.178E+03 0.510E+02 -.308E+01 -.177E+03 -.526E+02 -.650E-01 -.145E+01 0.143E+01 0.958E-05 0.107E-02 -.138E-03
0.174E+01 -.100E+03 -.168E+01 -.152E+01 0.100E+03 0.139E+01 -.291E+00 0.213E+00 0.363E+00 0.257E-04 -.230E-03 -.155E-03
0.261E+01 0.177E+03 -.512E+02 -.258E+01 -.175E+03 0.528E+02 -.228E-01 -.132E+01 -.148E+01 0.664E-05 0.110E-02 0.173E-03
-.502E+02 -.561E+03 -.410E+02 0.856E+02 0.565E+03 0.499E+02 -.354E+02 -.446E+01 -.920E+01 0.229E-02 0.122E-02 0.223E-02
-.260E+02 0.607E+03 0.507E+02 0.491E+02 -.628E+03 -.572E+02 -.231E+02 0.216E+02 0.656E+01 0.134E-03 0.425E-02 -.197E-03
-.260E+02 0.603E+03 -.501E+02 0.492E+02 -.625E+03 0.566E+02 -.232E+02 0.211E+02 -.667E+01 -.154E-03 0.357E-02 0.276E-03
-.250E+02 0.604E+03 0.502E+02 0.483E+02 -.625E+03 -.566E+02 -.234E+02 0.210E+02 0.661E+01 -.974E-04 0.387E-02 -.319E-03
-.251E+02 0.600E+03 -.503E+02 0.483E+02 -.621E+03 0.566E+02 -.233E+02 0.208E+02 -.641E+01 -.751E-04 0.375E-02 0.384E-03
0.786E+01 -.582E+03 0.709E+02 0.365E+01 0.592E+03 -.108E+03 -.112E+02 -.104E+02 0.369E+02 -.654E-02 -.847E-02 -.355E-02
-.258E+02 -.180E+03 -.238E+02 0.281E+02 0.178E+03 0.244E+02 -.236E+01 0.302E+01 -.401E+00 -.500E-03 -.106E-02 -.333E-03
0.406E+02 0.103E+03 -.313E+02 -.458E+02 -.103E+03 0.359E+02 0.518E+01 0.555E+00 -.468E+01 -.614E-04 0.589E-03 0.584E-04
0.406E+02 0.104E+03 0.312E+02 -.457E+02 -.105E+03 -.359E+02 0.518E+01 0.680E+00 0.468E+01 -.441E-04 0.575E-03 -.203E-04
0.413E+02 0.104E+03 -.312E+02 -.465E+02 -.105E+03 0.358E+02 0.523E+01 0.705E+00 -.466E+01 -.106E-03 0.576E-03 0.818E-04
0.411E+02 0.104E+03 0.306E+02 -.462E+02 -.104E+03 -.352E+02 0.521E+01 0.707E+00 0.463E+01 -.123E-03 0.570E-03 -.852E-04
0.631E+02 -.136E+03 -.187E+02 -.697E+02 0.140E+03 0.201E+02 0.663E+01 -.455E+01 -.147E+01 0.177E-02 -.142E-02 -.172E-03
0.443E+02 -.137E+03 -.492E+02 -.485E+02 0.142E+03 0.540E+02 0.404E+01 -.512E+01 -.488E+01 -.513E-03 -.139E-02 -.332E-03
0.175E+01 -.950E+02 0.139E+02 -.191E+01 0.971E+02 -.159E+02 0.354E+00 -.188E+01 0.218E+01 -.188E-03 0.194E-03 -.870E-04
-----------------------------------------------------------------------------------------------
0.109E+03 -.568E+02 -.261E+02 0.488E-14 -.114E-12 -.195E-13 -.109E+03 0.568E+02 0.261E+02 -.404E-02 0.152E-01 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26635 6.17550 1.95601 0.043489 0.049836 -0.054071
1.25353 8.09500 0.59685 0.012965 0.033245 0.079759
3.18905 6.21308 3.33885 -0.038968 -0.059180 0.008754
3.17920 8.15846 4.67547 -0.062384 -0.085059 -0.023647
1.21059 13.82713 1.96136 -0.237299 0.273039 -0.182995
3.01760 14.05392 3.44925 0.302313 -0.069777 -0.089097
1.19217 11.91691 0.67360 -0.053045 -0.137610 -0.219096
3.06133 12.01637 4.69054 0.153120 0.201682 -0.105706
1.24875 9.99234 1.97115 -0.132143 -0.066710 0.047238
1.29912 4.21195 0.62442 0.039475 0.059763 -0.051432
3.15752 10.08769 3.31781 0.026547 0.056740 -0.036067
3.21821 4.22262 4.66089 -0.013568 0.081848 0.070498
5.10630 6.19348 1.95636 -0.073858 -0.010274 -0.025806
5.08939 8.11401 0.60893 -0.035189 0.160495 0.094626
7.01498 6.21902 3.34066 0.014747 -0.079178 -0.018373
6.99537 8.15162 4.67075 0.018043 0.082551 -0.032801
4.93660 13.84722 1.96494 -0.080335 -0.030059 0.098949
6.92198 13.97103 3.25321 -0.180974 0.462856 0.575414
5.01382 11.99352 0.55465 0.226395 -0.054911 -0.045222
6.98233 12.06254 4.68191 -0.205846 -0.204295 -0.221553
5.07017 10.05952 1.94681 0.036014 0.191536 -0.011706
5.13622 4.22702 0.62597 -0.035513 0.022715 -0.101370
6.99150 10.09230 3.32261 -0.062923 0.136210 0.072198
7.04837 4.24191 4.65988 0.006177 0.003172 0.105714
7.02967 15.42514 4.14148 0.023689 -0.343104 -0.262818
1.37533 2.90708 1.69446 -0.078480 -0.117534 0.101713
3.29053 2.91604 3.59086 -0.038502 -0.045789 -0.128563
5.21314 2.92025 1.69342 -0.068640 -0.121846 0.143709
7.12707 2.94176 3.58580 -0.091051 -0.117721 -0.152958
3.51847 16.71225 1.77650 0.338259 -0.110970 0.135046
3.86739 15.47948 2.21013 -0.129845 0.241622 0.152242
0.61783 2.85817 2.35779 0.066002 -0.032392 -0.040759
2.53363 2.84941 2.92872 0.054937 -0.005708 0.053451
4.45265 2.85017 2.35029 0.065090 -0.005253 -0.051545
6.36544 2.87078 2.92915 0.075253 -0.011564 0.043518
6.22240 15.94601 4.30097 0.013232 -0.215629 -0.030424
3.02783 17.30473 2.38196 -0.094063 -0.354844 -0.079318
1.06971 14.83400 0.84877 0.196878 0.222096 0.182500
-----------------------------------------------------------------------------------
total drift: -0.017730 0.021174 0.009913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.3019314216 eV
energy without entropy= -205.3062658033 energy(sigma->0) = -205.30337622
d Force = 0.5510413E-01[ 0.358E-01, 0.744E-01] d Energy = 0.5517439E-01-0.703E-04
d Force = 0.1221970E+02[ 0.122E+02, 0.123E+02] d Ewald = 0.1221842E+02 0.128E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.055174 1 .order -0.055104 -0.074388 -0.035820
(g-gl).g = 0.128E+00 g.g = 0.282E+00 gl.gl = 0.312E+00
g(Force) = 0.282E+00 g(Stress)= 0.000E+00 ortho =-0.156E-01
gamma = 0.41058
trial = 0.27006
opt step = 0.52088 (harmonic = 0.52088) maximal distance =0.03691522
next E = -205.318495 (d E = -0.07174)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1051313E-02 (-0.5655457E+00)
number of electron 141.9999991 magnetization
augmentation part -1.4368192 magnetization
free energy = -0.205302973914E+03 energy without entropy= -0.205307169217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.1683479E-01 (-0.1852787E-01)
number of electron 141.9999991 magnetization
augmentation part -1.4293097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7517
0.7517
free energy = -0.205319808708E+03 energy without entropy= -0.205324027410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1286177E-02 (-0.4561237E-03)
number of electron 141.9999991 magnetization
augmentation part -1.4327387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923 1.1923
free energy = -0.205318522531E+03 energy without entropy= -0.205322756485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3375304E-03 (-0.2369236E-03)
number of electron 141.9999991 magnetization
augmentation part -1.4346131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
1.8027 1.0931 1.0931
free energy = -0.205318185001E+03 energy without entropy= -0.205322418518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4440062E-04 (-0.5968471E-04)
number of electron 141.9999991 magnetization
augmentation part -1.4346774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.3465 1.1123 1.1123 0.8613
free energy = -0.205318229401E+03 energy without entropy= -0.205322463331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3563608E-04 (-0.1321147E-04)
number of electron 141.9999991 magnetization
augmentation part -1.4347625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.3500 1.1493 1.1493 0.8582 0.8582
free energy = -0.205318265037E+03 energy without entropy= -0.205322501382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1006703E-04 (-0.1936904E-05)
number of electron 141.9999991 magnetization
augmentation part -1.4349406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
2.5396 1.4833 1.4833 0.8465 1.0136 1.0136
free energy = -0.205318275104E+03 energy without entropy= -0.205322510702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2285858E-04 (-0.1347153E-05)
number of electron 141.9999991 magnetization
augmentation part -1.4348618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
2.6187 1.5781 1.4125 0.9396 0.9396 1.0136 1.0136
free energy = -0.205318297963E+03 energy without entropy= -0.205322532713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9168309E-05 (-0.3569676E-06)
number of electron 141.9999991 magnetization
augmentation part -1.4348618 magnetization
free energy = -0.205318307131E+03 energy without entropy= -0.205322541457E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3262 2 -88.3299 3 -88.3548 4 -88.3729 5 -88.1149
6 -88.1189 7 -88.1479 8 -88.5068 9 -88.2466 10 -88.7318
11 -88.3607 12 -88.7587 13 -88.3339 14 -88.3512 15 -88.3407
16 -88.3551 17 -88.0962 18 -88.7783 19 -88.3135 20 -88.1876
21 -88.3580 22 -88.7429 23 -88.3346 24 -88.7420 25 -75.5458
26 -75.5905 27 -75.6124 28 -75.6177 29 -75.6144 30 -76.9514
31 -33.1674 32 -38.9075 33 -38.9255 34 -38.9470 35 -38.9266
36 -40.0131 37 -40.9075 38 -35.6559
E-fermi : 0.8449 XC(G=0): -5.6736 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4089 2.00000
2 -20.3433 2.00000
3 -19.8603 2.00000
4 -19.8095 2.00000
5 -19.8073 2.00000
6 -19.3072 2.00000
7 -11.0211 2.00000
8 -10.5594 2.00000
9 -10.0278 2.00000
10 -9.6795 2.00000
11 -9.0818 2.00000
12 -9.0199 2.00000
13 -8.9783 2.00000
14 -8.7673 2.00000
15 -8.6217 2.00000
16 -8.4051 2.00000
17 -8.2553 2.00000
18 -8.1080 2.00000
19 -7.7710 2.00000
20 -7.7565 2.00000
21 -7.4421 2.00000
22 -7.2892 2.00000
23 -6.9454 2.00000
24 -6.7411 2.00000
25 -6.4399 2.00000
26 -6.2393 2.00000
27 -6.2190 2.00000
28 -5.9757 2.00000
29 -5.6533 2.00000
30 -5.5397 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
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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 51.43467 51.43467 51.43467
Ewald 12077.95358-14632.13475 12077.35901 -141.33012 32.94416 -15.04749
Hartree 13524.65704-12397.86864 13442.91151 -40.17819 -3.63396 8.36749
E(xc) -516.48636 -516.79167 -516.19505 -0.44061 0.13768 -0.19712
Local -27368.93812 25260.28774-27285.44420 161.08880 -16.15440 -0.71468
n-local 758.11239 759.11045 755.88122 -1.22135 -0.17463 1.49721
augment -98.80540 -97.01024 -97.39584 1.21687 -0.80403 0.52776
Kinetic 1577.23998 1568.84587 1568.55227 22.24166 -10.65797 4.93282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1677958 -4.1265782 -2.8964137 1.3770636 1.6568379 -0.6340092
in kB 7.8732112 -6.2869012 -4.4127280 2.0979762 2.5242164 -0.9659222
external PRESSURE = -0.9421393 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+03 -.557E+02 -.255E+02 0.577E-14 -.114E-12 0.160E-13 -.110E+03 0.557E+02 0.255E+02 -.353E-02 0.157E-01 -.921E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26680 6.17465 1.95598 0.032498 0.040112 -0.053643
1.25357 8.09378 0.59715 -0.005682 0.022405 0.063613
3.18865 6.21355 3.33919 -0.041240 -0.073585 0.001970
3.17769 8.15709 4.67487 -0.045806 -0.058099 -0.017300
1.20108 13.82889 1.95804 -0.195101 0.263334 -0.141363
3.01593 14.05683 3.44491 0.276337 -0.064060 -0.133202
1.18920 11.91422 0.67196 -0.026436 -0.106035 -0.191237
3.05978 12.02142 4.69003 0.142249 0.182476 -0.123835
1.24754 9.98972 1.97036 -0.130905 -0.037759 0.061532
1.29959 4.21128 0.62320 0.037711 0.004500 0.011783
3.15574 10.08839 3.31786 0.027880 0.068688 -0.021183
3.21834 4.22404 4.66174 -0.019284 0.012445 0.007075
5.10502 6.19149 1.95671 -0.064097 0.006195 -0.035109
5.08797 8.11351 0.60905 -0.022701 0.166448 0.096986
7.01460 6.21642 3.34043 0.015928 -0.061761 -0.023142
6.99538 8.15048 4.66924 0.005364 0.091063 -0.022142
4.93770 13.84573 1.96780 -0.097719 -0.012093 0.096574
6.91747 13.97318 3.26036 -0.137282 0.264681 0.424083
5.01410 11.99306 0.55045 0.203703 -0.033706 -0.005306
6.98103 12.05882 4.68221 -0.191075 -0.162894 -0.230457
5.06815 10.06206 1.94683 0.044711 0.169333 -0.013738
5.13560 4.22680 0.62446 -0.030634 -0.034863 -0.028991
6.99088 10.09481 3.32320 -0.071916 0.085057 0.042369
7.04803 4.24148 4.66144 0.014836 -0.053036 0.045181
7.02388 15.42281 4.13479 0.715091 -0.641243 -0.303394
1.37478 2.90428 1.69545 -0.043677 -0.054121 0.018172
3.29036 2.91526 3.58972 -0.006051 0.014169 -0.047538
5.21303 2.91849 1.69482 -0.035887 -0.060000 0.052088
7.12680 2.94020 3.58420 -0.052162 -0.057960 -0.059464
3.53561 16.72851 1.79076 0.750780 -0.726355 -0.261836
3.88516 15.48937 2.21983 -0.213781 0.366934 0.097624
0.61807 2.85738 2.35809 0.032305 -0.035538 -0.015571
2.53383 2.84895 2.92903 0.021046 -0.008908 0.026360
4.45288 2.84995 2.35008 0.026580 -0.011052 -0.018843
6.36567 2.87069 2.92912 0.033996 -0.017631 0.009342
6.23039 15.93208 4.29848 -0.686070 0.266487 0.135368
3.02194 17.29943 2.37339 -0.448007 0.077516 0.371803
1.06927 14.84035 0.84798 0.184499 0.208858 0.185370
-----------------------------------------------------------------------------------
total drift: -0.001710 0.015699 0.005304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.3183071313 eV
energy without entropy= -205.3225414570 energy(sigma->0) = -205.31971857
d Force = 0.1636278E-01[-0.542E-03, 0.333E-01] d Energy = 0.1637571E-01-0.129E-04
d Force = 0.1130081E+02[ 0.113E+02, 0.113E+02] d Ewald = 0.1129974E+02 0.107E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1885088E-01 (-0.8734316E+00)
number of electron 142.0000010 magnetization
augmentation part -1.4380116 magnetization
free energy = -0.205337148841E+03 energy without entropy= -0.205341166581E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2709062E-01 (-0.3122199E-01)
number of electron 142.0000010 magnetization
augmentation part -1.4326659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
0.8490
free energy = -0.205364239462E+03 energy without entropy= -0.205368225060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1684826E-02 (-0.6793042E-03)
number of electron 142.0000010 magnetization
augmentation part -1.4308577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
1.0758 1.8132
free energy = -0.205362554636E+03 energy without entropy= -0.205366547017E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.7259491E-03 (-0.9048014E-03)
number of electron 142.0000010 magnetization
augmentation part -1.4352488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
1.9954 1.0015 0.6228
free energy = -0.205361828687E+03 energy without entropy= -0.205365809554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.4447890E-04 (-0.1828228E-03)
number of electron 142.0000010 magnetization
augmentation part -1.4359492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
2.2559 0.8611 0.9231 0.9231
free energy = -0.205361784208E+03 energy without entropy= -0.205365755963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.5512994E-04 (-0.1141954E-03)
number of electron 142.0000010 magnetization
augmentation part -1.4336551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
2.2139 0.9003 0.9003 0.9321 0.9321
free energy = -0.205361729078E+03 energy without entropy= -0.205365698540E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1250283E-04 (-0.1374913E-04)
number of electron 142.0000010 magnetization
augmentation part -1.4334583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
2.3858 1.3312 1.3312 0.7717 0.8969 0.8969
free energy = -0.205361741581E+03 energy without entropy= -0.205365708569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.1045128E-04 (-0.2283479E-05)
number of electron 142.0000010 magnetization
augmentation part -1.4334327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
2.6168 1.7636 0.9125 0.9125 1.0702 0.8143 0.8143
free energy = -0.205361752032E+03 energy without entropy= -0.205365717109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.1009072E-04 (-0.7477514E-06)
number of electron 142.0000010 magnetization
augmentation part -1.4334362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
2.6322 1.8136 0.9016 0.9016 1.1483 1.1483 1.0241 0.8008
free energy = -0.205361762123E+03 energy without entropy= -0.205365726090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1137441E-04 (-0.4217207E-06)
number of electron 142.0000010 magnetization
augmentation part -1.4335545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.7643 1.7706 1.2102 1.2102 0.9004 0.9004 1.0600 0.9938 0.8032
free energy = -0.205361773497E+03 energy without entropy= -0.205365736959E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.8544863E-05 (-0.1146439E-06)
number of electron 142.0000010 magnetization
augmentation part -1.4335545 magnetization
free energy = -0.205361782042E+03 energy without entropy= -0.205365745136E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3163 2 -88.3176 3 -88.3452 4 -88.3604 5 -88.0992
6 -88.1076 7 -88.1324 8 -88.4874 9 -88.2340 10 -88.7244
11 -88.3461 12 -88.7501 13 -88.3232 14 -88.3367 15 -88.3302
16 -88.3435 17 -88.0737 18 -88.7481 19 -88.3016 20 -88.1651
21 -88.3421 22 -88.7358 23 -88.3210 24 -88.7353 25 -75.6636
26 -75.5582 27 -75.5809 28 -75.5857 29 -75.5829 30 -77.0319
31 -33.1542 32 -38.8980 33 -38.9172 34 -38.9432 35 -38.9262
36 -40.0044 37 -40.8534 38 -35.6752
E-fermi : 0.8638 XC(G=0): -5.6843 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4894 2.00000
2 -20.3175 2.00000
3 -20.0015 2.00000
4 -19.7812 2.00000
5 -19.7782 2.00000
6 -19.2749 2.00000
7 -11.0040 2.00000
8 -10.5413 2.00000
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14 -8.7822 2.00000
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19 -7.7750 2.00000
20 -7.7356 2.00000
21 -7.4269 2.00000
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25 -6.4257 2.00000
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31 -5.2580 2.00000
32 -5.2059 2.00000
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51 -2.5520 2.00000
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55 -2.0171 2.00000
56 -1.8601 2.00000
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64 -0.8856 2.00000
65 -0.7540 2.00000
66 -0.5885 2.00000
67 -0.0697 2.00000
68 -0.0530 2.00000
69 0.3521 2.00178
70 0.5193 2.03515
71 0.7117 1.95826
72 1.4110 -0.00076
73 1.7164 -0.00000
74 1.7929 -0.00000
75 1.8637 -0.00000
76 1.9296 -0.00000
77 2.0933 -0.00000
78 2.2318 -0.00000
79 2.4059 -0.00000
80 2.5113 -0.00000
81 2.8266 -0.00000
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84 3.1031 -0.00000
85 3.2404 -0.00000
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88 3.6253 -0.00000
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90 3.7220 -0.00000
91 3.9380 -0.00000
92 4.0442 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4891 2.00000
2 -20.1677 2.00000
3 -20.1483 2.00000
4 -20.0012 2.00000
5 -19.4256 2.00000
6 -19.4091 2.00000
7 -10.5001 2.00000
8 -10.4462 2.00000
9 -10.1625 2.00000
10 -9.9715 2.00000
11 -9.7825 2.00000
12 -9.3639 2.00000
13 -9.3119 2.00000
14 -8.7067 2.00000
15 -8.6598 2.00000
16 -8.0246 2.00000
17 -7.9783 2.00000
18 -7.9525 2.00000
19 -7.8020 2.00000
20 -7.3478 2.00000
21 -7.1758 2.00000
22 -7.0883 2.00000
23 -6.8850 2.00000
24 -6.6856 2.00000
25 -6.5390 2.00000
26 -6.3179 2.00000
27 -6.1174 2.00000
28 -6.1051 2.00000
29 -5.7977 2.00000
30 -5.5337 2.00000
31 -5.3704 2.00000
32 -4.9838 2.00000
33 -4.7246 2.00000
34 -4.6104 2.00000
35 -4.2261 2.00000
36 -4.0044 2.00000
37 -3.9891 2.00000
38 -3.8591 2.00000
39 -3.7146 2.00000
40 -3.5299 2.00000
41 -3.5033 2.00000
42 -3.4578 2.00000
43 -3.4166 2.00000
44 -3.3344 2.00000
45 -3.2944 2.00000
46 -3.0838 2.00000
47 -2.9769 2.00000
48 -2.7894 2.00000
49 -2.6703 2.00000
50 -2.6519 2.00000
51 -2.6141 2.00000
52 -2.4718 2.00000
53 -2.3832 2.00000
54 -2.3558 2.00000
55 -2.2579 2.00000
56 -1.9717 2.00000
57 -1.9133 2.00000
58 -1.7662 2.00000
59 -1.7420 2.00000
60 -1.6994 2.00000
61 -1.4810 2.00000
62 -1.3605 2.00000
63 -1.2800 2.00000
64 -1.2632 2.00000
65 -1.0238 2.00000
66 -0.8502 2.00000
67 -0.7848 2.00000
68 -0.7186 2.00000
69 -0.3996 2.00000
70 -0.1473 2.00000
71 0.0680 2.00000
72 1.8411 -0.00000
73 1.9028 -0.00000
74 2.0786 -0.00000
75 2.1558 -0.00000
76 2.4396 -0.00000
77 2.6462 -0.00000
78 2.7578 -0.00000
79 2.8556 -0.00000
80 3.0399 -0.00000
81 3.3447 -0.00000
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85 3.7044 -0.00000
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88 3.9801 -0.00000
89 4.1601 -0.00000
90 4.2410 -0.00000
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92 4.3531 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4890 2.00000
2 -20.2866 2.00000
3 -20.0006 2.00000
4 -19.7792 2.00000
5 -19.7764 2.00000
6 -19.3176 2.00000
7 -10.5397 2.00000
8 -10.1992 2.00000
9 -9.8713 2.00000
10 -9.4750 2.00000
11 -9.1914 2.00000
12 -9.0051 2.00000
13 -8.9039 2.00000
14 -8.8770 2.00000
15 -8.8519 2.00000
16 -8.7420 2.00000
17 -8.5700 2.00000
18 -8.3819 2.00000
19 -8.0206 2.00000
20 -7.9342 2.00000
21 -7.6768 2.00000
22 -7.2215 2.00000
23 -6.9453 2.00000
24 -6.8307 2.00000
25 -6.4813 2.00000
26 -6.2512 2.00000
27 -5.9607 2.00000
28 -5.8931 2.00000
29 -5.7444 2.00000
30 -5.4812 2.00000
31 -5.4605 2.00000
32 -5.4155 2.00000
33 -5.3033 2.00000
34 -4.9400 2.00000
35 -4.5580 2.00000
36 -4.5187 2.00000
37 -4.2477 2.00000
38 -4.1699 2.00000
39 -4.1614 2.00000
40 -3.9084 2.00000
41 -3.7197 2.00000
42 -3.4359 2.00000
43 -3.4117 2.00000
44 -3.3942 2.00000
45 -3.1547 2.00000
46 -3.1190 2.00000
47 -2.9900 2.00000
48 -2.7981 2.00000
49 -2.5857 2.00000
50 -2.4671 2.00000
51 -2.3890 2.00000
52 -2.1637 2.00000
53 -1.9903 2.00000
54 -1.8233 2.00000
55 -1.5724 2.00000
56 -1.5362 2.00000
57 -1.4404 2.00000
58 -1.3991 2.00000
59 -1.2311 2.00000
60 -1.1209 2.00000
61 -1.0112 2.00000
62 -0.8839 2.00000
63 -0.8078 2.00000
64 -0.6936 2.00000
65 -0.5246 2.00000
66 -0.4479 2.00000
67 -0.3295 2.00000
68 -0.2715 2.00000
69 -0.1376 2.00000
70 0.0508 2.00000
71 0.3604 2.00215
72 1.5639 -0.00001
73 1.9398 -0.00000
74 2.3779 -0.00000
75 2.5291 -0.00000
76 2.6404 -0.00000
77 2.6813 -0.00000
78 2.7221 -0.00000
79 2.8132 -0.00000
80 2.8787 -0.00000
81 2.9862 -0.00000
82 3.0951 -0.00000
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84 3.4067 -0.00000
85 3.5156 -0.00000
86 3.5794 -0.00000
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88 3.9327 -0.00000
89 3.9597 -0.00000
90 4.0663 -0.00000
91 4.1639 -0.00000
92 4.3087 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4888 2.00000
2 -20.1439 2.00000
3 -20.1244 2.00000
4 -20.0004 2.00000
5 -19.4530 2.00000
6 -19.4366 2.00000
7 -10.1392 2.00000
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25 -6.0624 2.00000
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28 -5.4730 2.00000
29 -5.3777 2.00000
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31 -5.1355 2.00000
32 -5.0137 2.00000
33 -4.9058 2.00000
34 -4.6943 2.00000
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55 -2.1939 2.00000
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60 -1.3991 2.00000
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66 -0.7614 2.00000
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88 4.2804 -0.00000
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91 4.5117 -0.00000
92 4.5884 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.015 26.532 0.001 0.001 -0.000 0.001 0.003 -0.000
26.532 37.027 0.001 0.002 -0.000 0.002 0.004 -0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.001 0.000
0.001 0.002 -0.000 4.270 0.000 -0.001 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.852 -0.001 0.000
0.003 0.004 -0.001 7.960 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.653 -2.131 0.025 -0.001 -0.000 -0.008 0.003 -0.000
-2.131 0.916 -0.028 -0.013 0.001 0.007 0.001 0.000
0.025 -0.028 3.013 0.011 -0.008 -0.676 -0.001 0.003
-0.001 -0.013 0.011 2.953 -0.007 -0.001 -0.668 0.002
-0.000 0.001 -0.008 -0.007 2.941 0.003 0.002 -0.656
-0.008 0.007 -0.676 -0.001 0.003 0.160 -0.000 -0.001
0.003 0.001 -0.001 -0.668 0.002 -0.000 0.159 -0.001
-0.000 0.000 0.003 0.002 -0.656 -0.001 -0.001 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12070.86594-14618.12903 12063.15817 -140.46670 31.22827 -16.28255
Hartree 13517.79623-12387.63610 13433.18453 -40.68534 -4.22799 8.39533
E(xc) -516.48816 -516.83215 -516.23402 -0.44477 0.11837 -0.19961
Local -27354.33814 25236.04721-27262.01949 160.85560 -14.51543 0.27932
n-local 757.89441 759.27278 755.72224 -1.18991 0.07042 1.25643
augment -98.85579 -96.97246 -97.35296 1.21738 -0.78206 0.56516
Kinetic 1576.66148 1569.19280 1569.34887 22.25944 -10.21902 5.52030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9706539 -3.6222879 -2.7579815 1.5456928 1.6725546 -0.4656214
in kB 7.5728627 -5.5186078 -4.2018246 2.3548853 2.5481610 -0.7093809
external PRESSURE = -0.7158565 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.231E+00 0.799E+02 0.215E+01 0.262E+00 -.801E+02 -.267E+01 -.161E-01 0.283E+00 0.472E+00 -.163E-04 0.205E-03 -.664E-06
0.838E-01 -.406E+01 0.742E+00 -.690E-01 0.440E+01 -.612E+00 -.397E-01 -.319E+00 -.992E-01 -.144E-04 -.323E-03 -.923E-05
0.294E+00 0.775E+02 -.292E+01 -.223E+00 -.778E+02 0.321E+01 -.108E+00 0.209E+00 -.298E+00 0.148E-05 0.183E-03 -.157E-04
-.469E+00 -.961E+01 0.110E+01 0.518E+00 0.956E+01 -.760E+00 -.679E-01 0.445E-01 -.343E+00 0.124E-05 -.302E-03 0.423E-05
-.384E+01 -.279E+03 0.584E+01 0.216E+01 0.280E+03 -.746E+01 0.153E+01 -.305E+00 0.159E+01 -.203E-03 0.171E-02 -.161E-04
0.144E+02 -.283E+03 -.439E+02 -.143E+02 0.284E+03 0.418E+02 0.329E-01 -.153E+01 0.184E+01 -.515E-03 0.148E-02 -.165E-04
-.881E+00 -.184E+03 0.951E+00 0.106E+01 0.184E+03 -.551E+00 -.179E+00 -.693E+00 -.546E+00 0.215E-04 0.116E-03 0.801E-04
0.128E+00 -.196E+03 0.279E+01 -.409E+00 0.195E+03 -.127E+01 0.396E+00 0.141E+01 -.162E+01 -.118E-03 -.244E-04 0.756E-05
-.281E+00 -.914E+02 -.619E+00 0.257E+00 0.919E+02 0.471E+00 -.820E-01 -.474E+00 0.220E+00 0.637E-05 -.377E-03 -.172E-04
0.169E+01 0.181E+03 0.506E+02 -.167E+01 -.179E+03 -.521E+02 0.773E-02 -.169E+01 0.153E+01 -.360E-05 0.148E-02 -.279E-04
-.206E+01 -.101E+03 -.170E+01 0.185E+01 0.101E+03 0.133E+01 0.224E+00 0.206E+00 0.359E+00 -.330E-04 -.405E-03 0.380E-04
0.212E+01 0.178E+03 -.498E+02 -.213E+01 -.177E+03 0.515E+02 -.169E-01 -.150E+01 -.176E+01 0.461E-05 0.125E-02 -.151E-03
0.620E+00 0.786E+02 0.257E+01 -.598E+00 -.788E+02 -.292E+01 -.643E-01 0.271E+00 0.314E+00 0.156E-04 0.223E-03 -.818E-05
-.836E-01 -.688E+01 -.110E+01 0.694E-01 0.699E+01 0.840E+00 0.863E-02 0.413E-01 0.338E+00 0.158E-04 -.348E-03 -.355E-06
0.102E+00 0.769E+02 -.255E+01 -.124E+00 -.771E+02 0.295E+01 0.325E-01 0.238E+00 -.428E+00 0.671E-06 0.197E-03 -.104E-04
0.492E+00 -.974E+01 0.848E+00 -.552E+00 0.976E+01 -.680E+00 0.435E-01 0.704E-01 -.169E+00 -.393E-05 -.361E-03 0.125E-04
-.136E+02 -.255E+03 0.246E+02 0.133E+02 0.257E+03 -.235E+02 0.250E+00 -.167E+01 -.104E+01 0.189E-03 0.113E-02 -.141E-03
0.175E+01 -.220E+03 0.378E+02 -.148E+01 0.219E+03 -.391E+02 -.353E+00 0.588E+00 0.124E+01 0.458E-03 0.194E-02 0.596E-04
0.124E+01 -.188E+03 0.145E+01 -.962E+00 0.189E+03 -.169E+01 -.134E+00 -.192E+00 0.274E+00 -.213E-04 0.443E-05 0.248E-04
-.350E+00 -.187E+03 -.209E+01 0.186E+00 0.188E+03 0.186E+01 0.406E-01 -.828E+00 0.192E-01 0.119E-03 0.193E-03 0.134E-04
-.386E+00 -.984E+02 0.775E+00 0.348E+00 0.983E+02 -.598E+00 0.794E-01 0.204E+00 -.187E+00 -.106E-04 -.468E-03 -.121E-05
0.297E+01 0.179E+03 0.504E+02 -.295E+01 -.177E+03 -.519E+02 -.443E-01 -.165E+01 0.162E+01 -.372E-06 0.150E-02 -.430E-04
0.168E+01 -.100E+03 -.127E+01 -.146E+01 0.100E+03 0.100E+01 -.302E+00 0.266E-01 0.256E+00 0.327E-04 -.469E-03 -.415E-04
0.245E+01 0.177E+03 -.507E+02 -.242E+01 -.176E+03 0.523E+02 -.592E-02 -.152E+01 -.163E+01 0.277E-04 0.135E-02 -.687E-04
-.534E+02 -.564E+03 -.425E+02 0.895E+02 0.569E+03 0.511E+02 -.358E+02 -.557E+01 -.845E+01 0.166E-02 0.751E-02 0.153E-02
-.263E+02 0.606E+03 0.517E+02 0.494E+02 -.628E+03 -.585E+02 -.231E+02 0.217E+02 0.669E+01 0.153E-03 0.435E-02 -.101E-03
-.262E+02 0.602E+03 -.510E+02 0.495E+02 -.623E+03 0.578E+02 -.233E+02 0.210E+02 -.674E+01 -.324E-04 0.414E-02 0.144E-03
-.253E+02 0.603E+03 0.513E+02 0.489E+02 -.624E+03 -.580E+02 -.236E+02 0.210E+02 0.666E+01 0.405E-04 0.431E-02 -.178E-03
-.255E+02 0.599E+03 -.514E+02 0.490E+02 -.620E+03 0.580E+02 -.235E+02 0.208E+02 -.645E+01 0.137E-03 0.429E-02 0.222E-03
0.430E+01 -.582E+03 0.700E+02 0.101E+02 0.594E+03 -.106E+03 -.141E+02 -.117E+02 0.358E+02 -.359E-02 0.457E-02 -.146E-02
-.251E+02 -.178E+03 -.249E+02 0.273E+02 0.175E+03 0.254E+02 -.218E+01 0.304E+01 -.349E+00 -.404E-03 0.204E-02 -.159E-03
0.408E+02 0.102E+03 -.316E+02 -.461E+02 -.103E+03 0.363E+02 0.525E+01 0.531E+00 -.475E+01 -.122E-04 0.697E-03 0.314E-04
0.410E+02 0.104E+03 0.314E+02 -.463E+02 -.104E+03 -.361E+02 0.527E+01 0.688E+00 0.473E+01 0.189E-03 0.703E-03 0.170E-03
0.418E+02 0.104E+03 -.314E+02 -.472E+02 -.105E+03 0.361E+02 0.533E+01 0.689E+00 -.473E+01 -.724E-04 0.699E-03 0.672E-04
0.415E+02 0.103E+03 0.309E+02 -.469E+02 -.104E+03 -.356E+02 0.531E+01 0.694E+00 0.471E+01 0.112E-03 0.706E-03 0.996E-04
0.638E+02 -.136E+03 -.205E+02 -.709E+02 0.141E+03 0.223E+02 0.684E+01 -.463E+01 -.164E+01 0.526E-03 0.860E-03 0.706E-04
0.507E+02 -.135E+03 -.467E+02 -.556E+02 0.140E+03 0.515E+02 0.472E+01 -.498E+01 -.471E+01 -.420E-03 0.487E-03 -.138E-03
0.115E+01 -.953E+02 0.139E+02 -.128E+01 0.975E+02 -.159E+02 0.299E+00 -.192E+01 0.218E+01 -.127E-03 0.893E-03 -.336E-04
-----------------------------------------------------------------------------------------------
0.111E+03 -.526E+02 -.249E+02 -.671E-13 -.639E-12 0.480E-13 -.111E+03 0.525E+02 0.249E+02 -.189E-02 0.461E-01 -.572E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26776 6.17438 1.95512 0.014971 0.018019 -0.042517
1.25352 8.09287 0.59844 -0.025021 0.018248 0.031370
3.18759 6.21290 3.33957 -0.037461 -0.076360 -0.007747
3.17542 8.15477 4.67398 -0.018667 -0.011625 -0.002671
1.18821 13.83479 1.95240 -0.138853 0.140643 -0.026549
3.01848 14.05885 3.43835 0.196615 -0.054470 -0.207705
1.18572 11.90978 0.66731 0.000576 -0.032773 -0.146618
3.06037 12.02947 4.68759 0.113742 0.132421 -0.103159
1.24426 9.98642 1.97050 -0.105882 0.017320 0.071753
1.30066 4.21067 0.62212 0.024133 -0.066732 0.092593
3.15433 10.09018 3.31757 0.018779 0.079528 -0.008787
3.21817 4.22570 4.66273 -0.025354 -0.075972 -0.068503
5.10270 6.18952 1.95653 -0.041914 0.026626 -0.037469
5.08616 8.11556 0.61067 -0.005611 0.151724 0.080708
7.01446 6.21276 3.33982 0.009707 -0.034209 -0.024634
6.99548 8.15071 4.66733 -0.016908 0.080497 -0.000955
4.93734 13.84400 1.97226 -0.104506 0.039720 0.096631
6.91068 13.97950 3.27431 -0.081360 -0.327221 -0.018680
5.01754 11.99206 0.54602 0.144576 0.003605 0.037156
6.97674 12.05246 4.67895 -0.123430 -0.094431 -0.207735
5.06676 10.06732 1.94664 0.040641 0.128439 -0.010383
5.13448 4.22603 0.62246 -0.021925 -0.106194 0.062866
6.98913 10.09873 3.32447 -0.083002 0.013666 -0.009523
7.04790 4.24021 4.66375 0.021616 -0.122422 -0.039096
7.02893 15.41048 4.12318 0.272775 0.176304 0.113837
1.37352 2.90054 1.69676 0.029793 0.023903 -0.107952
3.29009 2.91468 3.58780 0.050517 0.083062 0.072260
5.21236 2.91573 1.69708 0.035101 0.025471 -0.099617
7.12572 2.93770 3.58163 0.038945 0.020866 0.097848
3.56498 16.73415 1.80149 0.336587 -0.032278 -0.093663
3.90029 15.50528 2.23139 -0.060274 -0.176727 0.196737
0.61882 2.85601 2.35817 -0.035939 -0.039749 0.035967
2.53437 2.84834 2.92975 -0.039460 -0.014721 -0.023780
4.45352 2.84955 2.34956 -0.051596 -0.020892 0.047496
6.36643 2.87032 2.92923 -0.054995 -0.027312 -0.062288
6.22808 15.92175 4.29799 -0.256808 0.042431 0.092565
3.00891 17.29513 2.37025 -0.181192 -0.151811 0.084020
1.07166 14.85017 0.85002 0.161084 0.243405 0.136225
-----------------------------------------------------------------------------------
total drift: 0.004986 0.032341 -0.000149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.3617820419 eV
energy without entropy= -205.3657451364 energy(sigma->0) = -205.36310307
d Force = 0.4305957E-01[ 0.192E-01, 0.669E-01] d Energy = 0.4347491E-01-0.415E-03
d Force = 0.7281256E+01[ 0.728E+01, 0.728E+01] d Ewald = 0.7282787E+01-0.153E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.043475 1 .order -0.043060 -0.066876 -0.019244
(g-gl).g = 0.229E+00 g.g = 0.211E+00 gl.gl = 0.282E+00
g(Force) = 0.211E+00 g(Stress)= 0.000E+00 ortho =-0.216E-02
gamma = 0.81202
trial = 0.32023
opt step = 0.44091 (harmonic = 0.44960) maximal distance =0.04043263
next E = -205.365430 (d E = -0.04712)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1040178E-03 (-0.1243363E+00)
number of electron 142.0000024 magnetization
augmentation part -1.4350160 magnetization
free energy = -0.205361877515E+03 energy without entropy= -0.205365773192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3851348E-02 (-0.4418149E-02)
number of electron 142.0000024 magnetization
augmentation part -1.4331446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
0.8671
free energy = -0.205365728862E+03 energy without entropy= -0.205369613853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2402261E-03 (-0.9670079E-04)
number of electron 142.0000024 magnetization
augmentation part -1.4324192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
1.0736 1.8074
free energy = -0.205365488636E+03 energy without entropy= -0.205369374545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1120701E-03 (-0.1024357E-03)
number of electron 142.0000024 magnetization
augmentation part -1.4336639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.0160 1.0079 0.6635
free energy = -0.205365376566E+03 energy without entropy= -0.205369258275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2587289E-05 (-0.2381406E-04)
number of electron 142.0000024 magnetization
augmentation part -1.4338961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.2588 0.9842 0.9842 0.8385
free energy = -0.205365379154E+03 energy without entropy= -0.205369257689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1064742E-05 (-0.1354282E-04)
number of electron 142.0000024 magnetization
augmentation part -1.4331515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.2228 0.9246 0.9246 0.9508 0.9508
free energy = -0.205365378089E+03 energy without entropy= -0.205369255661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.2355340E-05 (-0.1525755E-05)
number of electron 142.0000024 magnetization
augmentation part -1.4331515 magnetization
free energy = -0.205365380444E+03 energy without entropy= -0.205369257434E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3125 2 -88.3129 3 -88.3415 4 -88.3556 5 -88.0933
6 -88.1031 7 -88.1266 8 -88.4799 9 -88.2292 10 -88.7216
11 -88.3406 12 -88.7468 13 -88.3192 14 -88.3312 15 -88.3262
16 -88.3391 17 -88.0653 18 -88.7367 19 -88.2971 20 -88.1564
21 -88.3360 22 -88.7332 23 -88.3157 24 -88.7328 25 -75.7085
26 -75.5459 27 -75.5691 28 -75.5736 29 -75.5712 30 -77.0618
31 -33.1492 32 -38.8946 33 -38.9143 34 -38.9420 35 -38.9264
36 -40.0028 37 -40.8284 38 -35.6824
E-fermi : 0.8710 XC(G=0): -5.6857 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5177 2.00000
2 -20.3080 2.00000
3 -20.0561 2.00000
4 -19.7708 2.00000
5 -19.7673 2.00000
6 -19.2629 2.00000
7 -10.9976 2.00000
8 -10.5344 2.00000
9 -10.0267 2.00000
10 -9.6988 2.00000
11 -9.0821 2.00000
12 -9.0090 2.00000
13 -8.9631 2.00000
14 -8.7879 2.00000
15 -8.5947 2.00000
16 -8.4134 2.00000
17 -8.2380 2.00000
18 -8.0739 2.00000
19 -7.7753 2.00000
20 -7.7279 2.00000
21 -7.4210 2.00000
22 -7.2627 2.00000
23 -6.9371 2.00000
24 -6.7271 2.00000
25 -6.4202 2.00000
26 -6.2237 2.00000
27 -6.2014 2.00000
28 -5.9671 2.00000
29 -5.6571 2.00000
30 -5.5418 2.00000
31 -5.2599 2.00000
32 -5.2139 2.00000
33 -4.9452 2.00000
34 -4.9249 2.00000
35 -4.5103 2.00000
36 -4.4869 2.00000
37 -4.1786 2.00000
38 -3.8153 2.00000
39 -3.6458 2.00000
40 -3.6128 2.00000
41 -3.6054 2.00000
42 -3.5983 2.00000
43 -3.3050 2.00000
44 -3.1932 2.00000
45 -3.1816 2.00000
46 -3.0549 2.00000
47 -3.0310 2.00000
48 -2.7824 2.00000
49 -2.7291 2.00000
50 -2.7207 2.00000
51 -2.5486 2.00000
52 -2.3388 2.00000
53 -2.2761 2.00000
54 -2.1885 2.00000
55 -2.0095 2.00000
56 -1.8538 2.00000
57 -1.8336 2.00000
58 -1.6139 2.00000
59 -1.5881 2.00000
60 -1.3871 2.00000
61 -1.3126 2.00000
62 -1.1897 2.00000
63 -0.9444 2.00000
64 -0.8820 2.00000
65 -0.7485 2.00000
66 -0.5863 2.00000
67 -0.0622 2.00000
68 -0.0476 2.00000
69 0.3582 2.00173
70 0.5243 2.03425
71 0.7184 1.95972
72 1.4256 -0.00063
73 1.7239 -0.00000
74 1.7995 -0.00000
75 1.8667 -0.00000
76 1.9344 -0.00000
77 2.0994 -0.00000
78 2.2345 -0.00000
79 2.4108 -0.00000
80 2.5170 -0.00000
81 2.8294 -0.00000
82 2.9361 -0.00000
83 2.9880 -0.00000
84 3.1105 -0.00000
85 3.2429 -0.00000
86 3.5696 -0.00000
87 3.6149 -0.00000
88 3.6305 -0.00000
89 3.6656 -0.00000
90 3.7153 -0.00000
91 3.9397 -0.00000
92 4.0487 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5174 2.00000
2 -20.1584 2.00000
3 -20.1379 2.00000
4 -20.0559 2.00000
5 -19.4141 2.00000
6 -19.3974 2.00000
7 -10.4923 2.00000
8 -10.4410 2.00000
9 -10.1581 2.00000
10 -9.9671 2.00000
11 -9.7857 2.00000
12 -9.3622 2.00000
13 -9.3105 2.00000
14 -8.7153 2.00000
15 -8.6548 2.00000
16 -8.0327 2.00000
17 -7.9696 2.00000
18 -7.9444 2.00000
19 -7.7952 2.00000
20 -7.3453 2.00000
21 -7.1689 2.00000
22 -7.0841 2.00000
23 -6.8782 2.00000
24 -6.6808 2.00000
25 -6.5326 2.00000
26 -6.3165 2.00000
27 -6.1120 2.00000
28 -6.0991 2.00000
29 -5.7980 2.00000
30 -5.5303 2.00000
31 -5.3919 2.00000
32 -4.9893 2.00000
33 -4.7186 2.00000
34 -4.6399 2.00000
35 -4.2270 2.00000
36 -3.9951 2.00000
37 -3.9782 2.00000
38 -3.8569 2.00000
39 -3.7297 2.00000
40 -3.5533 2.00000
41 -3.4927 2.00000
42 -3.4632 2.00000
43 -3.4131 2.00000
44 -3.3315 2.00000
45 -3.2899 2.00000
46 -3.0766 2.00000
47 -2.9704 2.00000
48 -2.7851 2.00000
49 -2.6645 2.00000
50 -2.6436 2.00000
51 -2.6081 2.00000
52 -2.4680 2.00000
53 -2.3779 2.00000
54 -2.3530 2.00000
55 -2.2521 2.00000
56 -1.9654 2.00000
57 -1.9070 2.00000
58 -1.7623 2.00000
59 -1.7379 2.00000
60 -1.6921 2.00000
61 -1.4763 2.00000
62 -1.3532 2.00000
63 -1.2765 2.00000
64 -1.2585 2.00000
65 -1.0199 2.00000
66 -0.8457 2.00000
67 -0.7785 2.00000
68 -0.7098 2.00000
69 -0.3960 2.00000
70 -0.1418 2.00000
71 0.0711 2.00000
72 1.8441 -0.00000
73 1.9069 -0.00000
74 2.0860 -0.00000
75 2.1610 -0.00000
76 2.4461 -0.00000
77 2.6513 -0.00000
78 2.7651 -0.00000
79 2.8599 -0.00000
80 3.0447 -0.00000
81 3.3436 -0.00000
82 3.5340 -0.00000
83 3.6203 -0.00000
84 3.6557 -0.00000
85 3.7098 -0.00000
86 3.8333 -0.00000
87 3.9436 -0.00000
88 3.9785 -0.00000
89 4.1632 -0.00000
90 4.2376 -0.00000
91 4.3265 -0.00000
92 4.3576 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.5173 2.00000
2 -20.2771 2.00000
3 -20.0552 2.00000
4 -19.7689 2.00000
5 -19.7654 2.00000
6 -19.3055 2.00000
7 -10.5332 2.00000
8 -10.1936 2.00000
9 -9.8741 2.00000
10 -9.4767 2.00000
11 -9.1888 2.00000
12 -9.0033 2.00000
13 -8.9024 2.00000
14 -8.8720 2.00000
15 -8.8454 2.00000
16 -8.7463 2.00000
17 -8.5619 2.00000
18 -8.3831 2.00000
19 -8.0113 2.00000
20 -7.9220 2.00000
21 -7.6796 2.00000
22 -7.2155 2.00000
23 -6.9393 2.00000
24 -6.8298 2.00000
25 -6.4763 2.00000
26 -6.2481 2.00000
27 -5.9554 2.00000
28 -5.8879 2.00000
29 -5.7406 2.00000
30 -5.4777 2.00000
31 -5.4567 2.00000
32 -5.4122 2.00000
33 -5.3281 2.00000
34 -4.9370 2.00000
35 -4.5828 2.00000
36 -4.5273 2.00000
37 -4.2473 2.00000
38 -4.1601 2.00000
39 -4.1517 2.00000
40 -3.9199 2.00000
41 -3.7231 2.00000
42 -3.4627 2.00000
43 -3.4090 2.00000
44 -3.3885 2.00000
45 -3.1458 2.00000
46 -3.1085 2.00000
47 -2.9903 2.00000
48 -2.7927 2.00000
49 -2.5795 2.00000
50 -2.4649 2.00000
51 -2.3864 2.00000
52 -2.1596 2.00000
53 -1.9849 2.00000
54 -1.8180 2.00000
55 -1.5646 2.00000
56 -1.5306 2.00000
57 -1.4339 2.00000
58 -1.3955 2.00000
59 -1.2251 2.00000
60 -1.1169 2.00000
61 -1.0047 2.00000
62 -0.8791 2.00000
63 -0.8023 2.00000
64 -0.6883 2.00000
65 -0.5168 2.00000
66 -0.4425 2.00000
67 -0.3222 2.00000
68 -0.2653 2.00000
69 -0.1288 2.00000
70 0.0505 2.00000
71 0.3624 2.00191
72 1.5747 -0.00001
73 1.9454 -0.00000
74 2.3822 -0.00000
75 2.5349 -0.00000
76 2.6449 -0.00000
77 2.6848 -0.00000
78 2.7268 -0.00000
79 2.8182 -0.00000
80 2.8837 -0.00000
81 2.9911 -0.00000
82 3.1004 -0.00000
83 3.1826 -0.00000
84 3.4094 -0.00000
85 3.5206 -0.00000
86 3.5836 -0.00000
87 3.8357 -0.00000
88 3.9345 -0.00000
89 3.9601 -0.00000
90 4.0710 -0.00000
91 4.1693 -0.00000
92 4.3029 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.5171 2.00000
2 -20.1347 2.00000
3 -20.1141 2.00000
4 -20.0550 2.00000
5 -19.4414 2.00000
6 -19.4248 2.00000
7 -10.1341 2.00000
8 -10.0116 2.00000
9 -9.9323 2.00000
10 -9.6058 2.00000
11 -9.5309 2.00000
12 -9.1670 2.00000
13 -9.1281 2.00000
14 -8.8458 2.00000
15 -8.8167 2.00000
16 -8.6204 2.00000
17 -8.5656 2.00000
18 -8.4927 2.00000
19 -8.4460 2.00000
20 -8.0128 2.00000
21 -8.0028 2.00000
22 -7.4892 2.00000
23 -6.8546 2.00000
24 -6.8467 2.00000
25 -6.0623 2.00000
26 -5.7366 2.00000
27 -5.6483 2.00000
28 -5.4739 2.00000
29 -5.3816 2.00000
30 -5.2010 2.00000
31 -5.1322 2.00000
32 -5.0119 2.00000
33 -4.9013 2.00000
34 -4.7111 2.00000
35 -4.5330 2.00000
36 -4.3851 2.00000
37 -4.1591 2.00000
38 -4.0306 2.00000
39 -3.8209 2.00000
40 -3.8011 2.00000
41 -3.7363 2.00000
42 -3.6774 2.00000
43 -3.6230 2.00000
44 -3.4450 2.00000
45 -3.2077 2.00000
46 -3.0500 2.00000
47 -3.0230 2.00000
48 -2.9321 2.00000
49 -2.8399 2.00000
50 -2.7270 2.00000
51 -2.6257 2.00000
52 -2.4927 2.00000
53 -2.4447 2.00000
54 -2.2464 2.00000
55 -2.1872 2.00000
56 -2.0268 2.00000
57 -1.8932 2.00000
58 -1.7029 2.00000
59 -1.4994 2.00000
60 -1.3956 2.00000
61 -1.2240 2.00000
62 -1.1917 2.00000
63 -1.0406 2.00000
64 -0.9396 2.00000
65 -0.8304 2.00000
66 -0.7562 2.00000
67 -0.5606 2.00000
68 -0.4212 2.00000
69 -0.3041 2.00000
70 -0.1204 2.00000
71 0.3119 2.00056
72 2.3197 -0.00000
73 2.4504 -0.00000
74 2.7419 -0.00000
75 2.7895 -0.00000
76 2.9140 -0.00000
77 2.9571 -0.00000
78 3.0063 -0.00000
79 3.2246 -0.00000
80 3.2805 -0.00000
81 3.4723 -0.00000
82 3.6026 -0.00000
83 3.7600 -0.00000
84 3.8727 -0.00000
85 4.0074 -0.00000
86 4.1095 -0.00000
87 4.1798 -0.00000
88 4.2835 -0.00000
89 4.3244 -0.00000
90 4.4233 -0.00000
91 4.5095 -0.00000
92 4.5888 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.014 26.532 0.001 0.001 -0.000 0.001 0.003 -0.000
26.532 37.026 0.001 0.002 -0.000 0.002 0.004 -0.000
0.001 0.001 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.002 -0.000 4.269 0.000 -0.001 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.851 -0.001 0.000
0.003 0.004 -0.001 7.960 0.000 -0.001 14.851 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.653 -2.131 0.026 -0.001 0.001 -0.008 0.003 -0.001
-2.131 0.916 -0.029 -0.013 0.000 0.007 0.001 0.000
0.026 -0.029 3.014 0.009 -0.008 -0.676 -0.001 0.003
-0.001 -0.013 0.009 2.953 -0.006 -0.001 -0.668 0.002
0.001 0.000 -0.008 -0.006 2.941 0.003 0.002 -0.656
-0.008 0.007 -0.676 -0.001 0.003 0.160 -0.000 -0.001
0.003 0.001 -0.001 -0.668 0.002 -0.000 0.159 -0.001
-0.001 0.000 0.003 0.002 -0.656 -0.001 -0.001 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12068.18120-14612.82454 12057.79675 -140.01166 30.55274 -16.63811
Hartree 13515.20016-12383.75558 13429.50610 -40.86207 -4.46136 8.41821
E(xc) -516.48799 -516.84758 -516.24821 -0.44602 0.11047 -0.20032
Local -27348.82063 25226.88134-27253.15964 160.65568 -13.86334 0.56576
n-local 757.80746 759.35217 755.66110 -1.18297 0.17881 1.16610
augment -98.87597 -96.95960 -97.33762 1.21670 -0.77408 0.57776
Kinetic 1576.44597 1569.34379 1569.65395 22.24430 -10.04767 5.72441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.8848755 -3.3753384 -2.6928898 1.6139637 1.6955579 -0.3861771
in kB 7.4421782 -5.1423766 -4.1026563 2.4588969 2.5832069 -0.5883463
external PRESSURE = -0.6009516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.176E+00 0.799E+02 0.215E+01 0.207E+00 -.801E+02 -.266E+01 -.245E-01 0.269E+00 0.476E+00 0.209E-03 0.655E-03 -.904E-05
0.114E+00 -.405E+01 0.769E+00 -.979E-01 0.439E+01 -.640E+00 -.508E-01 -.321E+00 -.109E+00 0.552E-04 -.422E-03 0.345E-04
0.271E+00 0.775E+02 -.291E+01 -.200E+00 -.778E+02 0.320E+01 -.107E+00 0.202E+00 -.298E+00 -.997E-04 0.430E-03 0.344E-04
-.514E+00 -.966E+01 0.113E+01 0.566E+00 0.960E+01 -.776E+00 -.594E-01 0.653E-01 -.348E+00 -.145E-03 -.710E-03 0.824E-04
-.408E+01 -.279E+03 0.597E+01 0.241E+01 0.280E+03 -.756E+01 0.155E+01 -.373E+00 0.160E+01 -.132E-02 0.331E-02 0.109E-03
0.149E+02 -.283E+03 -.436E+02 -.147E+02 0.284E+03 0.415E+02 -.239E-01 -.149E+01 0.182E+01 0.487E-03 0.205E-02 0.547E-03
-.109E+01 -.184E+03 0.819E+00 0.126E+01 0.184E+03 -.437E+00 -.160E+00 -.658E+00 -.510E+00 -.817E-03 -.496E-04 -.512E-03
0.242E+00 -.196E+03 0.268E+01 -.533E+00 0.195E+03 -.118E+01 0.395E+00 0.137E+01 -.159E+01 0.381E-03 0.382E-03 -.453E-03
-.349E+00 -.914E+02 -.639E+00 0.330E+00 0.919E+02 0.492E+00 -.777E-01 -.451E+00 0.224E+00 -.347E-03 -.825E-03 -.336E-05
0.167E+01 0.181E+03 0.505E+02 -.166E+01 -.179E+03 -.519E+02 0.420E-02 -.173E+01 0.157E+01 0.144E-03 0.248E-02 -.116E-03
-.200E+01 -.101E+03 -.175E+01 0.180E+01 0.101E+03 0.137E+01 0.216E+00 0.203E+00 0.375E+00 0.161E-03 -.532E-03 -.780E-04
0.212E+01 0.178E+03 -.497E+02 -.212E+01 -.177E+03 0.514E+02 -.176E-01 -.154E+01 -.179E+01 0.141E-04 0.216E-02 -.253E-03
0.564E+00 0.785E+02 0.259E+01 -.541E+00 -.788E+02 -.294E+01 -.564E-01 0.276E+00 0.311E+00 -.220E-03 0.401E-03 0.500E-04
-.117E+00 -.691E+01 -.112E+01 0.100E+00 0.702E+01 0.854E+00 0.178E-01 0.351E-01 0.335E+00 -.761E-04 -.275E-03 -.492E-04
0.127E+00 0.769E+02 -.255E+01 -.150E+00 -.771E+02 0.295E+01 0.307E-01 0.249E+00 -.428E+00 0.919E-04 0.438E-03 0.240E-04
0.535E+00 -.968E+01 0.870E+00 -.597E+00 0.969E+01 -.694E+00 0.358E-01 0.655E-01 -.169E+00 0.145E-03 -.592E-04 0.150E-04
-.133E+02 -.255E+03 0.249E+02 0.130E+02 0.257E+03 -.237E+02 0.241E+00 -.164E+01 -.111E+01 0.128E-02 0.211E-02 0.105E-02
0.189E+01 -.218E+03 0.384E+02 -.162E+01 0.217E+03 -.396E+02 -.334E+00 0.190E+00 0.102E+01 -.309E-03 0.304E-02 0.129E-03
0.147E+01 -.189E+03 0.134E+01 -.117E+01 0.189E+03 -.159E+01 -.172E+00 -.155E+00 0.299E+00 0.832E-03 0.465E-04 -.267E-03
-.523E+00 -.187E+03 -.209E+01 0.357E+00 0.188E+03 0.187E+01 0.670E-01 -.792E+00 0.201E-01 -.466E-03 0.244E-03 -.270E-03
-.316E+00 -.984E+02 0.775E+00 0.273E+00 0.983E+02 -.597E+00 0.866E-01 0.186E+00 -.188E+00 0.333E-03 -.145E-03 0.131E-04
0.293E+01 0.179E+03 0.502E+02 -.291E+01 -.177E+03 -.518E+02 -.386E-01 -.170E+01 0.167E+01 -.203E-03 0.246E-02 -.157E-03
0.165E+01 -.998E+02 -.117E+01 -.143E+01 0.998E+02 0.913E+00 -.302E+00 -.200E-01 0.231E+00 -.164E-03 0.121E-03 0.429E-03
0.241E+01 0.177E+03 -.506E+02 -.238E+01 -.176E+03 0.522E+02 -.386E-02 -.156E+01 -.167E+01 -.325E-04 0.224E-02 -.153E-03
-.537E+02 -.565E+03 -.430E+02 0.896E+02 0.571E+03 0.517E+02 -.358E+02 -.594E+01 -.833E+01 0.491E-02 -.413E-02 -.939E-02
-.263E+02 0.606E+03 0.519E+02 0.495E+02 -.628E+03 -.588E+02 -.231E+02 0.217E+02 0.672E+01 -.969E-03 0.287E-02 0.176E-02
-.262E+02 0.602E+03 -.512E+02 0.496E+02 -.623E+03 0.580E+02 -.234E+02 0.210E+02 -.675E+01 -.416E-03 0.436E-02 -.181E-02
-.253E+02 0.603E+03 0.515E+02 0.490E+02 -.624E+03 -.583E+02 -.236E+02 0.210E+02 0.667E+01 -.108E-02 0.338E-02 0.238E-02
-.256E+02 0.599E+03 -.517E+02 0.491E+02 -.620E+03 0.583E+02 -.235E+02 0.208E+02 -.647E+01 -.107E-02 0.340E-02 -.235E-02
0.385E+01 -.584E+03 0.698E+02 0.109E+02 0.596E+03 -.105E+03 -.146E+02 -.121E+02 0.355E+02 0.145E-01 0.282E-02 0.437E-02
-.250E+02 -.177E+03 -.255E+02 0.271E+02 0.174E+03 0.260E+02 -.212E+01 0.299E+01 -.335E+00 0.168E-02 0.328E-02 0.719E-03
0.409E+02 0.102E+03 -.316E+02 -.462E+02 -.103E+03 0.365E+02 0.527E+01 0.527E+00 -.476E+01 0.139E-03 0.765E-03 -.454E-04
0.411E+02 0.104E+03 0.314E+02 -.465E+02 -.104E+03 -.362E+02 0.529E+01 0.690E+00 0.475E+01 0.424E-03 0.830E-03 0.343E-03
0.419E+02 0.104E+03 -.314E+02 -.474E+02 -.105E+03 0.362E+02 0.536E+01 0.685E+00 -.475E+01 0.347E-04 0.799E-03 0.448E-04
0.416E+02 0.103E+03 0.309E+02 -.471E+02 -.104E+03 -.358E+02 0.534E+01 0.692E+00 0.473E+01 0.300E-03 0.803E-03 0.262E-03
0.635E+02 -.136E+03 -.208E+02 -.703E+02 0.141E+03 0.225E+02 0.676E+01 -.457E+01 -.165E+01 -.130E-02 0.195E-02 0.786E-04
0.517E+02 -.135E+03 -.458E+02 -.565E+02 0.139E+03 0.504E+02 0.477E+01 -.486E+01 -.458E+01 -.711E-03 0.144E-02 0.926E-03
0.103E+01 -.954E+02 0.139E+02 -.116E+01 0.976E+02 -.159E+02 0.287E+00 -.192E+01 0.218E+01 -.473E-03 0.151E-02 -.222E-03
-----------------------------------------------------------------------------------------------
0.112E+03 -.513E+02 -.246E+02 0.275E-13 0.156E-12 -.888E-14 -.112E+03 0.513E+02 0.246E+02 0.159E-01 0.436E-01 -.275E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26812 6.17428 1.95480 0.007150 0.009226 -0.037956
1.25351 8.09253 0.59892 -0.034422 0.016845 0.019571
3.18719 6.21265 3.33971 -0.036125 -0.080408 -0.010269
3.17456 8.15389 4.67364 -0.008190 0.006634 0.000992
1.18335 13.83701 1.95028 -0.120450 0.090410 0.015093
3.01944 14.05962 3.43588 0.168368 -0.049656 -0.233881
1.18441 11.90811 0.66555 0.010381 -0.003647 -0.128047
3.06059 12.03250 4.68667 0.104030 0.112734 -0.092690
1.24303 9.98518 1.97055 -0.096638 0.039057 0.077085
1.30106 4.21043 0.62172 0.020238 -0.093093 0.123033
3.15380 10.09085 3.31746 0.014601 0.083854 -0.003399
3.21811 4.22632 4.66310 -0.026439 -0.107503 -0.096969
5.10183 6.18878 1.95646 -0.033872 0.034256 -0.038871
5.08547 8.11634 0.61128 0.001137 0.147085 0.072620
7.01440 6.21138 3.33959 0.007509 -0.022920 -0.025116
6.99552 8.15080 4.66661 -0.025925 0.075591 0.006584
4.93720 13.84334 1.97394 -0.103633 0.059351 0.097729
6.90812 13.98188 3.27957 -0.065022 -0.579215 -0.197158
5.01883 11.99168 0.54435 0.120189 0.019319 0.051105
6.97512 12.05006 4.67772 -0.099643 -0.063587 -0.199004
5.06623 10.06930 1.94656 0.043819 0.113339 -0.009119
5.13406 4.22575 0.62170 -0.017652 -0.132459 0.098173
6.98847 10.10021 3.32495 -0.085724 -0.016745 -0.029644
7.04785 4.23973 4.66462 0.023126 -0.147739 -0.070767
7.03083 15.40583 4.11880 0.115205 0.507963 0.285485
1.37305 2.89913 1.69725 0.057805 0.052955 -0.156439
3.28999 2.91446 3.58707 0.072292 0.108885 0.117580
5.21211 2.91469 1.69793 0.062475 0.056876 -0.157278
7.12531 2.93675 3.58066 0.074155 0.049963 0.157326
3.57604 16.73627 1.80554 0.159702 0.243239 -0.031259
3.90599 15.51128 2.23575 -0.004983 -0.391831 0.237281
0.61910 2.85549 2.35819 -0.061926 -0.041368 0.055447
2.53457 2.84811 2.93003 -0.062669 -0.017064 -0.043201
4.45377 2.84940 2.34937 -0.081479 -0.024665 0.072656
6.36672 2.87018 2.92928 -0.089150 -0.031024 -0.090060
6.22721 15.91785 4.29781 -0.099355 -0.037866 0.074701
3.00400 17.29350 2.36906 -0.061504 -0.243037 -0.028935
1.07256 14.85387 0.85079 0.152617 0.256246 0.117601
-----------------------------------------------------------------------------------
total drift: 0.005758 0.043295 0.006273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.3653804442 eV
energy without entropy= -205.3692574336 energy(sigma->0) = -205.36667277
d Force = 0.3542111E-02[-0.168E-03, 0.725E-02] d Energy = 0.3598402E-02-0.563E-04
d Force = 0.2741538E+01[ 0.274E+01, 0.274E+01] d Ewald = 0.2741627E+01-0.892E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1919534E-01 (-0.2598883E+00)
number of electron 142.0000036 magnetization
augmentation part -1.4357595 magnetization
free energy = -0.205384573425E+03 energy without entropy= -0.205388282725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.6234281E-02 (-0.7198642E-02)
number of electron 142.0000036 magnetization
augmentation part -1.4386472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
0.8375
free energy = -0.205390807707E+03 energy without entropy= -0.205394542442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3866501E-03 (-0.1438265E-03)
number of electron 142.0000036 magnetization
augmentation part -1.4370869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
1.1135 1.6552
free energy = -0.205390421056E+03 energy without entropy= -0.205394166667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1769512E-03 (-0.8485361E-04)
number of electron 142.0000036 magnetization
augmentation part -1.4377344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3069
2.0663 0.9470 0.9074
free energy = -0.205390244105E+03 energy without entropy= -0.205393997870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2052689E-04 (-0.2901666E-04)
number of electron 142.0000036 magnetization
augmentation part -1.4378042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.2898 1.0819 1.0819 0.8235
free energy = -0.205390264632E+03 energy without entropy= -0.205394019902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9244812E-05 (-0.9211644E-05)
number of electron 142.0000036 magnetization
augmentation part -1.4378042 magnetization
free energy = -0.205390273877E+03 energy without entropy= -0.205394029750E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3154 2 -88.3173 3 -88.3452 4 -88.3609 5 -88.1021
6 -88.1089 7 -88.1333 8 -88.4841 9 -88.2358 10 -88.7225
11 -88.3460 12 -88.7478 13 -88.3217 14 -88.3341 15 -88.3290
16 -88.3445 17 -88.0584 18 -88.7368 19 -88.3030 20 -88.1593
21 -88.3395 22 -88.7349 23 -88.3203 24 -88.7338 25 -75.6833
26 -75.5664 27 -75.5933 28 -75.5972 29 -75.5906 30 -77.0314
31 -33.1287 32 -38.8866 33 -38.9124 34 -38.9330 35 -38.9127
36 -39.9510 37 -40.7513 38 -35.6934
E-fermi : 0.8711 XC(G=0): -5.6796 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4616 2.00000
2 -20.3217 2.00000
3 -20.0124 2.00000
4 -19.7865 2.00000
5 -19.7827 2.00000
6 -19.2807 2.00000
7 -10.9999 2.00000
8 -10.5348 2.00000
9 -10.0006 2.00000
10 -9.6608 2.00000
11 -9.0726 2.00000
12 -9.0089 2.00000
13 -8.9678 2.00000
14 -8.7792 2.00000
15 -8.5984 2.00000
16 -8.4090 2.00000
17 -8.2437 2.00000
18 -8.0785 2.00000
19 -7.7738 2.00000
20 -7.7357 2.00000
21 -7.4242 2.00000
22 -7.2676 2.00000
23 -6.9382 2.00000
24 -6.7329 2.00000
25 -6.4242 2.00000
26 -6.2286 2.00000
27 -6.2092 2.00000
28 -5.9744 2.00000
29 -5.6605 2.00000
30 -5.5465 2.00000
31 -5.2647 2.00000
32 -5.2110 2.00000
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34 -4.9223 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
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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 51.43467 51.43467 51.43467
Ewald 12060.85449-14605.01376 12048.50668 -138.27260 27.30774 -18.47199
Hartree 13505.79749-12374.64303 13420.32104 -40.73928 -4.98711 8.31349
E(xc) -516.42457 -516.81603 -516.20655 -0.43893 0.11396 -0.19623
Local -27331.67816 25209.36225-27234.99721 159.11386 -10.57815 2.22876
n-local 757.89034 759.68111 755.80822 -1.18251 -0.06992 0.95852
augment -98.94089 -96.94958 -97.33776 1.20071 -0.73541 0.60362
Kinetic 1575.59414 1569.47223 1569.71213 21.93010 -9.54920 6.06550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.5275164 -3.4721421 -2.7587958 1.6113605 1.5019099 -0.4983232
in kB 6.8977364 -5.2898584 -4.2030651 2.4549309 2.2881813 -0.7592025
external PRESSURE = -0.8650624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.113E+03 -.512E+02 -.249E+02 0.319E-13 0.853E-12 0.000E+00 -.113E+03 0.512E+02 0.249E+02 0.500E-01 -.237E-01 0.179E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26872 6.17431 1.95374 -0.007958 -0.004364 -0.028628
1.25291 8.09236 0.59989 -0.039951 0.022929 0.001275
3.18607 6.21099 3.33973 -0.028386 -0.064502 -0.010272
3.17330 8.15285 4.67322 0.008227 0.032956 0.006362
1.17496 13.84143 1.94773 -0.064411 0.017351 0.028146
3.02350 14.05979 3.42874 0.061913 -0.081113 -0.214656
1.18285 11.90585 0.66112 0.020210 0.045824 -0.106640
3.06261 12.03837 4.68392 0.095633 0.078000 -0.058619
1.23979 9.98419 1.97190 -0.064249 0.069132 0.063287
1.30193 4.20858 0.62323 0.007356 -0.043388 0.062530
3.15334 10.09313 3.31727 0.006686 0.083818 0.001162
3.21759 4.22536 4.66198 -0.021202 -0.060561 -0.031553
5.10012 6.18837 1.95572 -0.016562 0.039422 -0.036695
5.08459 8.11980 0.61329 0.006596 0.122362 0.051996
7.01445 6.20918 3.33888 -0.003333 -0.003173 -0.014398
6.99513 8.15217 4.66578 -0.038963 0.046892 0.017937
4.93530 13.84347 1.97777 -0.040245 -0.000831 0.034967
6.90367 13.97540 3.28322 -0.029602 -0.412175 -0.171682
5.02254 11.99151 0.54300 0.064627 0.065957 0.062522
6.97134 12.04584 4.67280 -0.035728 -0.044424 -0.137758
5.06627 10.07379 1.94632 0.021906 0.079103 -0.002101
5.13322 4.22317 0.62234 -0.015263 -0.070147 0.041568
6.98618 10.10187 3.32509 -0.082340 -0.060236 -0.056360
7.04817 4.23664 4.66460 0.019684 -0.080871 -0.018844
7.03524 15.40815 4.11778 0.007520 0.424408 0.242600
1.37339 2.89816 1.69530 -0.004383 -0.001513 -0.035675
3.29106 2.91597 3.58807 0.005064 0.041953 -0.001997
5.21282 2.91427 1.69643 -0.015394 -0.002831 -0.034578
7.12600 2.93634 3.58200 -0.006513 -0.012468 0.029814
3.59327 16.74311 1.81035 0.063499 0.176470 0.118152
3.91341 15.51267 2.24543 -0.037409 -0.201774 0.147377
0.61845 2.85413 2.35915 0.005859 -0.037037 -0.002685
2.53380 2.84752 2.92967 0.003116 -0.012452 0.008918
4.45273 2.84880 2.35032 -0.004230 -0.019727 0.012468
6.36562 2.86948 2.92784 -0.005317 -0.023687 -0.021036
6.22441 15.91210 4.29881 -0.019895 -0.072500 0.067597
2.99651 17.28733 2.36702 0.051512 -0.299282 -0.115338
1.07628 14.86300 0.85376 0.131926 0.262478 0.100838
-----------------------------------------------------------------------------------
total drift: -0.004446 0.037158 -0.010293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.3902738770 eV
energy without entropy= -205.3940297502 energy(sigma->0) = -205.39152583
d Force = 0.2492885E-01[ 0.197E-01, 0.302E-01] d Energy = 0.2489343E-01 0.354E-04
d Force = 0.8805779E+01[ 0.884E+01, 0.877E+01] d Ewald = 0.8806037E+01-0.258E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024893 1 .order -0.024929 -0.030189 -0.019669
(g-gl).g = 0.972E-01 g.g = 0.883E-01 gl.gl = 0.211E+00
g(Force) = 0.883E-01 g(Stress)= 0.000E+00 ortho =-0.139E-02
gamma = 0.46149
trial = 0.34436
opt step = 0.98821 (harmonic = 0.98821) maximal distance =0.04943433
next E = -205.408696 (d E = -0.04332)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4072526E-02 (-0.9062195E+00)
number of electron 142.0000040 magnetization
augmentation part -1.4420050 magnetization
free energy = -0.205386192106E+03 energy without entropy= -0.205389745021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.2274569E-01 (-0.2661868E-01)
number of electron 142.0000040 magnetization
augmentation part -1.4478815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
0.8424
free energy = -0.205408937795E+03 energy without entropy= -0.205412509739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1369111E-02 (-0.5407403E-03)
number of electron 142.0000040 magnetization
augmentation part -1.4448883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
1.1296 1.6165
free energy = -0.205407568684E+03 energy without entropy= -0.205411151330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5589093E-03 (-0.3131843E-03)
number of electron 142.0000040 magnetization
augmentation part -1.4467048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.0913 0.9292 0.8828
free energy = -0.205407009775E+03 energy without entropy= -0.205410601486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9598665E-04 (-0.1045544E-03)
number of electron 142.0000040 magnetization
augmentation part -1.4469522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
2.2694 1.0473 1.0473 0.8335
free energy = -0.205407105761E+03 energy without entropy= -0.205410700092E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.3883919E-04 (-0.3494253E-04)
number of electron 142.0000040 magnetization
augmentation part -1.4454294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.3480 0.9957 0.9957 1.0052 1.0052
free energy = -0.205407144600E+03 energy without entropy= -0.205410740462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3429997E-04 (-0.3279691E-05)
number of electron 142.0000040 magnetization
augmentation part -1.4455725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
2.5781 1.3887 1.3887 0.8625 0.9799 0.9799
free energy = -0.205407178900E+03 energy without entropy= -0.205410774704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.6412025E-04 (-0.2507391E-05)
number of electron 142.0000040 magnetization
augmentation part -1.4457188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.6960 1.7702 0.9590 0.9590 1.2172 0.8443 0.8443
free energy = -0.205407243021E+03 energy without entropy= -0.205410838143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.3867137E-04 (-0.5535412E-06)
number of electron 142.0000040 magnetization
augmentation part -1.4457342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
2.7400 1.9750 1.0289 1.0289 1.1117 1.1117 0.9128 0.9128
free energy = -0.205407281692E+03 energy without entropy= -0.205410876838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.5313634E-04 (-0.9418524E-06)
number of electron 142.0000040 magnetization
augmentation part -1.4456897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
2.7610 2.1398 1.3470 1.3470 0.9720 0.9720 0.8572 0.9874 0.9874
free energy = -0.205407334828E+03 energy without entropy= -0.205410930185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4575632E-04 (-0.6310967E-06)
number of electron 142.0000040 magnetization
augmentation part -1.4456898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
3.7042 2.6227 1.0265 1.0265 1.5129 1.2103 1.2103 1.2195 0.8445 0.8445
free energy = -0.205407380585E+03 energy without entropy= -0.205410975807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2860493E-04 (-0.5098633E-06)
number of electron 142.0000040 magnetization
augmentation part -1.4457101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
4.7310 2.5944 1.5527 1.0139 1.0139 1.2767 1.2767 0.9075 0.9075 1.0461
1.0461
free energy = -0.205407409190E+03 energy without entropy= -0.205411004072E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1033043E-04 (-0.2141068E-06)
number of electron 142.0000040 magnetization
augmentation part -1.4457311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
5.1936 2.5932 1.2582 1.2582 1.0272 1.0272 1.4969 1.4969 1.3154 0.9935
0.8937 0.8439
free energy = -0.205407419520E+03 energy without entropy= -0.205411014509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6093360E-05 (-0.7623204E-07)
number of electron 142.0000040 magnetization
augmentation part -1.4457311 magnetization
free energy = -0.205407425613E+03 energy without entropy= -0.205411020728E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3278 2 -88.3316 3 -88.3588 4 -88.3768 5 -88.1240
6 -88.1244 7 -88.1504 8 -88.4972 9 -88.2537 10 -88.7317
11 -88.3617 12 -88.7571 13 -88.3329 14 -88.3456 15 -88.3405
16 -88.3604 17 -88.0517 18 -88.7440 19 -88.3205 20 -88.1716
21 -88.3526 22 -88.7453 23 -88.3356 24 -88.7427 25 -75.6457
26 -75.6065 27 -75.6406 28 -75.6425 29 -75.6297 30 -76.9679
31 -33.0966 32 -38.8803 33 -38.9173 34 -38.9252 35 -38.8963
36 -39.8533 37 -40.5814 38 -35.7211
E-fermi : 0.8655 XC(G=0): -5.6865 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.3407 2.00000
2 -20.3533 2.00000
3 -19.9332 2.00000
4 -19.8218 2.00000
5 -19.8170 2.00000
6 -19.3195 2.00000
7 -11.0107 2.00000
8 -10.5434 2.00000
9 -9.9743 2.00000
10 -9.5717 2.00000
11 -9.0609 2.00000
12 -9.0105 2.00000
13 -8.9801 2.00000
14 -8.7689 2.00000
15 -8.6129 2.00000
16 -8.4048 2.00000
17 -8.2552 2.00000
18 -8.0926 2.00000
19 -7.7748 2.00000
20 -7.7563 2.00000
21 -7.4344 2.00000
22 -7.2827 2.00000
23 -6.9444 2.00000
24 -6.7499 2.00000
25 -6.4371 2.00000
26 -6.2436 2.00000
27 -6.2296 2.00000
28 -5.9939 2.00000
29 -5.6727 2.00000
30 -5.5608 2.00000
31 -5.2871 2.00000
32 -5.2014 2.00000
33 -4.9583 2.00000
34 -4.9231 2.00000
35 -4.5233 2.00000
36 -4.4111 2.00000
37 -4.2357 2.00000
38 -3.8227 2.00000
39 -3.6745 2.00000
40 -3.6642 2.00000
41 -3.6517 2.00000
42 -3.5573 2.00000
43 -3.3574 2.00000
44 -3.2391 2.00000
45 -3.2252 2.00000
46 -3.0587 2.00000
47 -3.0525 2.00000
48 -2.8089 2.00000
49 -2.7488 2.00000
50 -2.7297 2.00000
51 -2.5832 2.00000
52 -2.3626 2.00000
53 -2.2989 2.00000
54 -2.2047 2.00000
55 -2.0174 2.00000
56 -1.8657 2.00000
57 -1.8511 2.00000
58 -1.6381 2.00000
59 -1.6013 2.00000
60 -1.4152 2.00000
61 -1.3354 2.00000
62 -1.2140 2.00000
63 -0.9642 2.00000
64 -0.9113 2.00000
65 -0.7628 2.00000
66 -0.6038 2.00000
67 -0.0964 2.00000
68 -0.0654 2.00000
69 0.3564 2.00188
70 0.5044 2.02844
71 0.7097 1.96911
72 1.3888 -0.00136
73 1.7197 -0.00000
74 1.7934 -0.00000
75 1.8478 -0.00000
76 1.9264 -0.00000
77 2.0882 -0.00000
78 2.2106 -0.00000
79 2.3859 -0.00000
80 2.5105 -0.00000
81 2.8267 -0.00000
82 2.9348 -0.00000
83 2.9733 -0.00000
84 3.1099 -0.00000
85 3.2312 -0.00000
86 3.5637 -0.00000
87 3.5999 -0.00000
88 3.6135 -0.00000
89 3.6549 -0.00000
90 3.7377 -0.00000
91 3.9097 -0.00000
92 4.0311 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.3404 2.00000
2 -20.2030 2.00000
3 -20.1866 2.00000
4 -19.9330 2.00000
5 -19.4712 2.00000
6 -19.4496 2.00000
7 -10.4940 2.00000
8 -10.4638 2.00000
9 -10.1339 2.00000
10 -9.9720 2.00000
11 -9.6827 2.00000
12 -9.3517 2.00000
13 -9.2627 2.00000
14 -8.6864 2.00000
15 -8.6732 2.00000
16 -8.0033 2.00000
17 -7.9884 2.00000
18 -7.9718 2.00000
19 -7.8263 2.00000
20 -7.3600 2.00000
21 -7.1776 2.00000
22 -7.0935 2.00000
23 -6.8968 2.00000
24 -6.7052 2.00000
25 -6.5419 2.00000
26 -6.3406 2.00000
27 -6.1379 2.00000
28 -6.1194 2.00000
29 -5.8197 2.00000
30 -5.5663 2.00000
31 -5.3722 2.00000
32 -5.0244 2.00000
33 -4.7394 2.00000
34 -4.5313 2.00000
35 -4.2476 2.00000
36 -4.0527 2.00000
37 -4.0368 2.00000
38 -3.8700 2.00000
39 -3.7501 2.00000
40 -3.5556 2.00000
41 -3.5529 2.00000
42 -3.4690 2.00000
43 -3.4399 2.00000
44 -3.3448 2.00000
45 -3.2964 2.00000
46 -3.1149 2.00000
47 -3.0138 2.00000
48 -2.8056 2.00000
49 -2.6881 2.00000
50 -2.6611 2.00000
51 -2.6247 2.00000
52 -2.4869 2.00000
53 -2.3939 2.00000
54 -2.3746 2.00000
55 -2.2706 2.00000
56 -1.9878 2.00000
57 -1.9199 2.00000
58 -1.7674 2.00000
59 -1.7462 2.00000
60 -1.6968 2.00000
61 -1.4803 2.00000
62 -1.3646 2.00000
63 -1.3071 2.00000
64 -1.2770 2.00000
65 -1.0444 2.00000
66 -0.8569 2.00000
67 -0.7916 2.00000
68 -0.7278 2.00000
69 -0.4224 2.00000
70 -0.1764 2.00000
71 0.0302 2.00000
72 1.8279 -0.00000
73 1.8938 -0.00000
74 2.0876 -0.00000
75 2.1364 -0.00000
76 2.4287 -0.00000
77 2.6313 -0.00000
78 2.7344 -0.00000
79 2.8410 -0.00000
80 3.0167 -0.00000
81 3.3333 -0.00000
82 3.5305 -0.00000
83 3.6044 -0.00000
84 3.6527 -0.00000
85 3.6977 -0.00000
86 3.8295 -0.00000
87 3.9225 -0.00000
88 3.9915 -0.00000
89 4.1492 -0.00000
90 4.2267 -0.00000
91 4.3078 -0.00000
92 4.3553 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.3403 2.00000
2 -20.3218 2.00000
3 -19.9324 2.00000
4 -19.8199 2.00000
5 -19.8150 2.00000
6 -19.3630 2.00000
7 -10.5452 2.00000
8 -10.1739 2.00000
9 -9.7840 2.00000
10 -9.4064 2.00000
11 -9.1809 2.00000
12 -8.9911 2.00000
13 -8.9132 2.00000
14 -8.8808 2.00000
15 -8.8666 2.00000
16 -8.7373 2.00000
17 -8.5840 2.00000
18 -8.3772 2.00000
19 -8.0101 2.00000
20 -7.9796 2.00000
21 -7.6890 2.00000
22 -7.2237 2.00000
23 -6.9668 2.00000
24 -6.8422 2.00000
25 -6.4972 2.00000
26 -6.2570 2.00000
27 -5.9737 2.00000
28 -5.9025 2.00000
29 -5.7596 2.00000
30 -5.4916 2.00000
31 -5.4729 2.00000
32 -5.4329 2.00000
33 -5.2832 2.00000
34 -4.9686 2.00000
35 -4.5701 2.00000
36 -4.4651 2.00000
37 -4.2691 2.00000
38 -4.2118 2.00000
39 -4.2020 2.00000
40 -3.9415 2.00000
41 -3.7462 2.00000
42 -3.4708 2.00000
43 -3.4536 2.00000
44 -3.3948 2.00000
45 -3.1952 2.00000
46 -3.1649 2.00000
47 -3.0167 2.00000
48 -2.8337 2.00000
49 -2.5990 2.00000
50 -2.4934 2.00000
51 -2.4023 2.00000
52 -2.1774 2.00000
53 -2.0101 2.00000
54 -1.8362 2.00000
55 -1.5738 2.00000
56 -1.5500 2.00000
57 -1.4453 2.00000
58 -1.4131 2.00000
59 -1.2292 2.00000
60 -1.1439 2.00000
61 -1.0198 2.00000
62 -0.8923 2.00000
63 -0.8181 2.00000
64 -0.7177 2.00000
65 -0.5338 2.00000
66 -0.4557 2.00000
67 -0.3316 2.00000
68 -0.2898 2.00000
69 -0.1493 2.00000
70 0.0557 2.00000
71 0.3166 2.00072
72 1.5269 -0.00003
73 1.9273 -0.00000
74 2.3742 -0.00000
75 2.5248 -0.00000
76 2.6278 -0.00000
77 2.6645 -0.00000
78 2.7162 -0.00000
79 2.8093 -0.00000
80 2.8763 -0.00000
81 2.9789 -0.00000
82 3.0936 -0.00000
83 3.1780 -0.00000
84 3.3836 -0.00000
85 3.5096 -0.00000
86 3.5779 -0.00000
87 3.8257 -0.00000
88 3.9255 -0.00000
89 3.9509 -0.00000
90 4.0579 -0.00000
91 4.1619 -0.00000
92 4.3064 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.3400 2.00000
2 -20.1788 2.00000
3 -20.1623 2.00000
4 -19.9322 2.00000
5 -19.4991 2.00000
6 -19.4777 2.00000
7 -10.1013 2.00000
8 -10.0261 2.00000
9 -9.8765 2.00000
10 -9.6025 2.00000
11 -9.4809 2.00000
12 -9.1439 2.00000
13 -9.1054 2.00000
14 -8.8415 2.00000
15 -8.8195 2.00000
16 -8.6143 2.00000
17 -8.5739 2.00000
18 -8.5035 2.00000
19 -8.4764 2.00000
20 -8.0610 2.00000
21 -8.0553 2.00000
22 -7.4237 2.00000
23 -6.8847 2.00000
24 -6.8711 2.00000
25 -6.0827 2.00000
26 -5.7636 2.00000
27 -5.6664 2.00000
28 -5.4920 2.00000
29 -5.3855 2.00000
30 -5.2060 2.00000
31 -5.1415 2.00000
32 -5.0325 2.00000
33 -4.9361 2.00000
34 -4.6801 2.00000
35 -4.4827 2.00000
36 -4.4126 2.00000
37 -4.1931 2.00000
38 -4.0634 2.00000
39 -3.8540 2.00000
40 -3.8358 2.00000
41 -3.7737 2.00000
42 -3.7186 2.00000
43 -3.6324 2.00000
44 -3.4401 2.00000
45 -3.2082 2.00000
46 -3.0912 2.00000
47 -3.0734 2.00000
48 -2.9582 2.00000
49 -2.8507 2.00000
50 -2.7461 2.00000
51 -2.6428 2.00000
52 -2.5138 2.00000
53 -2.4717 2.00000
54 -2.2510 2.00000
55 -2.1955 2.00000
56 -2.0369 2.00000
57 -1.9290 2.00000
58 -1.7226 2.00000
59 -1.5279 2.00000
60 -1.4163 2.00000
61 -1.2500 2.00000
62 -1.2034 2.00000
63 -1.0532 2.00000
64 -0.9490 2.00000
65 -0.8479 2.00000
66 -0.7796 2.00000
67 -0.5832 2.00000
68 -0.4402 2.00000
69 -0.3171 2.00000
70 -0.1405 2.00000
71 0.2785 2.00027
72 2.2987 -0.00000
73 2.4302 -0.00000
74 2.7278 -0.00000
75 2.7749 -0.00000
76 2.8920 -0.00000
77 2.9416 -0.00000
78 2.9830 -0.00000
79 3.2067 -0.00000
80 3.2647 -0.00000
81 3.4547 -0.00000
82 3.5824 -0.00000
83 3.7427 -0.00000
84 3.8628 -0.00000
85 4.0017 -0.00000
86 4.1021 -0.00000
87 4.1642 -0.00000
88 4.2628 -0.00000
89 4.3098 -0.00000
90 4.4006 -0.00000
91 4.5212 -0.00000
92 4.5771 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.016 26.535 0.001 0.001 -0.000 0.002 0.003 -0.000
26.535 37.030 0.001 0.002 -0.000 0.002 0.004 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.001 0.000
0.001 0.002 -0.000 4.270 0.000 -0.001 7.961 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.002 0.002 7.961 -0.001 0.000 14.853 -0.001 0.000
0.003 0.004 -0.001 7.961 0.000 -0.001 14.853 0.000
-0.000 -0.000 0.000 0.000 7.961 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.665 -2.138 0.028 -0.000 0.006 -0.009 0.003 -0.003
-2.138 0.919 -0.029 -0.014 -0.003 0.007 0.002 0.001
0.028 -0.029 3.027 0.002 -0.009 -0.680 0.001 0.003
-0.000 -0.014 0.002 2.956 -0.001 0.002 -0.669 0.000
0.006 -0.003 -0.009 -0.001 2.942 0.003 0.000 -0.656
-0.009 0.007 -0.680 0.002 0.003 0.161 -0.001 -0.001
0.003 0.002 0.001 -0.669 0.000 -0.001 0.159 -0.000
-0.003 0.001 0.003 0.000 -0.656 -0.001 -0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12047.05717-14590.44344 12031.09984 -134.62087 21.24998 -21.59093
Hartree 13488.49615-12358.07708 13403.45680 -40.43944 -5.97493 8.16454
E(xc) -516.29866 -516.75068 -516.12265 -0.42461 0.11980 -0.18693
Local -27299.89089 25177.10869-27201.34634 155.88081 -4.45710 5.09158
n-local 758.12305 760.33977 756.12141 -1.17170 -0.50439 0.54507
augment -99.06870 -96.94724 -97.34987 1.16389 -0.66167 0.64804
Kinetic 1573.90619 1569.65098 1569.75568 21.25009 -8.60978 6.65003
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.7589892 -3.6843436 -2.9504665 1.6381646 1.1619157 -0.6785870
in kB 5.7268741 -5.6131505 -4.4950781 2.4957674 1.7701953 -1.0338371
external PRESSURE = -1.4604515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.954E-01 0.796E+02 0.223E+01 -.663E-01 -.798E+02 -.272E+01 -.625E-01 0.238E+00 0.474E+00 0.359E-05 -.660E-04 0.322E-04
0.538E-01 -.409E+01 0.914E+00 -.321E-01 0.443E+01 -.800E+00 -.722E-01 -.293E+00 -.148E+00 -.811E-06 0.735E-04 0.309E-05
0.831E-01 0.770E+02 -.310E+01 -.860E-02 -.774E+02 0.335E+01 -.881E-01 0.280E+00 -.256E+00 -.518E-05 -.714E-04 -.170E-04
-.680E+00 -.967E+01 0.135E+01 0.737E+00 0.960E+01 -.928E+00 -.197E-01 0.151E+00 -.411E+00 -.183E-05 0.701E-04 -.127E-05
-.484E+01 -.279E+03 0.658E+01 0.322E+01 0.280E+03 -.815E+01 0.166E+01 -.670E+00 0.161E+01 -.109E-03 0.837E-04 0.165E-04
0.180E+02 -.282E+03 -.434E+02 -.175E+02 0.283E+03 0.411E+02 -.641E+00 -.148E+01 0.212E+01 0.102E-03 0.538E-04 0.855E-06
-.201E+01 -.184E+03 0.480E+00 0.217E+01 0.184E+03 -.155E+00 -.127E+00 -.493E+00 -.389E+00 -.580E-04 0.201E-03 -.298E-04
0.989E+00 -.197E+03 0.173E+01 -.132E+01 0.196E+03 -.300E+00 0.400E+00 0.128E+01 -.143E+01 0.243E-04 0.208E-03 -.284E-04
-.979E+00 -.915E+02 -.583E+00 0.966E+00 0.919E+02 0.438E+00 0.697E-02 -.326E+00 0.183E+00 -.228E-04 0.142E-03 0.130E-04
0.186E+01 0.179E+03 0.510E+02 -.185E+01 -.178E+03 -.525E+02 -.262E-01 -.149E+01 0.139E+01 0.882E-05 -.489E-03 0.994E-04
-.154E+01 -.101E+03 -.190E+01 0.135E+01 0.101E+03 0.150E+01 0.181E+00 0.135E+00 0.395E+00 0.854E-05 0.162E-03 -.237E-05
0.233E+01 0.177E+03 -.506E+02 -.232E+01 -.175E+03 0.523E+02 -.179E-01 -.129E+01 -.156E+01 0.843E-05 -.498E-03 -.148E-03
0.306E+00 0.781E+02 0.284E+01 -.278E+00 -.783E+02 -.315E+01 -.160E-01 0.312E+00 0.279E+00 -.187E-05 -.622E-04 0.387E-04
-.552E-01 -.696E+01 -.112E+01 0.316E-01 0.709E+01 0.823E+00 0.379E-01 -.495E-01 0.307E+00 -.196E-05 0.959E-04 0.623E-05
0.338E+00 0.767E+02 -.281E+01 -.366E+00 -.770E+02 0.317E+01 0.796E-02 0.349E+00 -.363E+00 0.450E-05 -.815E-04 -.264E-04
0.674E+00 -.905E+01 0.101E+01 -.742E+00 0.906E+01 -.770E+00 0.696E-02 -.184E-01 -.199E+00 0.150E-05 0.970E-04 -.265E-05
-.132E+02 -.254E+03 0.268E+02 0.127E+02 0.256E+03 -.253E+02 0.609E+00 -.205E+01 -.158E+01 0.125E-03 0.180E-03 0.615E-04
0.187E+01 -.219E+03 0.355E+02 -.160E+01 0.218E+03 -.369E+02 -.217E+00 0.822E+00 0.122E+01 -.138E-03 0.801E-05 -.655E-04
0.252E+01 -.189E+03 0.100E+01 -.219E+01 0.189E+03 -.128E+01 -.375E+00 0.368E-01 0.366E+00 0.653E-04 0.219E-03 0.306E-06
-.171E+01 -.187E+03 -.283E+01 0.151E+01 0.187E+03 0.260E+01 0.284E+00 -.673E+00 0.221E+00 -.384E-04 0.254E-03 -.490E-04
0.454E+00 -.982E+02 0.817E+00 -.481E+00 0.981E+02 -.639E+00 0.830E-02 0.102E+00 -.166E+00 0.233E-04 0.180E-03 -.669E-05
0.301E+01 0.178E+03 0.510E+02 -.297E+01 -.176E+03 -.526E+02 -.406E-01 -.143E+01 0.149E+01 0.242E-04 -.502E-03 0.106E-03
0.125E+01 -.987E+02 -.857E+00 -.105E+01 0.987E+02 0.617E+00 -.274E+00 -.237E+00 0.132E+00 -.137E-04 0.210E-03 0.105E-04
0.260E+01 0.176E+03 -.515E+02 -.256E+01 -.175E+03 0.531E+02 -.227E-01 -.129E+01 -.148E+01 0.185E-04 -.513E-03 -.145E-03
-.560E+02 -.565E+03 -.418E+02 0.923E+02 0.572E+03 0.494E+02 -.365E+02 -.707E+01 -.734E+01 -.672E-03 -.290E-03 -.221E-03
-.257E+02 0.607E+03 0.506E+02 0.483E+02 -.629E+03 -.571E+02 -.228E+02 0.219E+02 0.669E+01 0.113E-03 -.847E-03 -.167E-03
-.257E+02 0.601E+03 -.496E+02 0.488E+02 -.622E+03 0.560E+02 -.232E+02 0.209E+02 -.657E+01 0.163E-03 -.546E-03 0.111E-03
-.249E+02 0.603E+03 0.501E+02 0.481E+02 -.625E+03 -.564E+02 -.234E+02 0.211E+02 0.651E+01 0.217E-03 -.840E-03 -.116E-03
-.249E+02 0.599E+03 -.501E+02 0.479E+02 -.620E+03 0.562E+02 -.231E+02 0.209E+02 -.624E+01 0.126E-03 -.654E-03 0.130E-03
-.666E+00 -.584E+03 0.679E+02 0.180E+02 0.598E+03 -.102E+03 -.176E+02 -.138E+02 0.343E+02 0.132E-02 -.257E-03 0.288E-03
-.215E+02 -.180E+03 -.260E+02 0.234E+02 0.177E+03 0.264E+02 -.195E+01 0.311E+01 -.421E+00 0.195E-03 0.300E-04 0.372E-05
0.400E+02 0.102E+03 -.313E+02 -.450E+02 -.103E+03 0.358E+02 0.509E+01 0.522E+00 -.464E+01 0.646E-04 -.962E-04 -.504E-04
0.406E+02 0.104E+03 0.309E+02 -.456E+02 -.105E+03 -.354E+02 0.515E+01 0.713E+00 0.461E+01 0.976E-04 -.802E-04 0.749E-04
0.410E+02 0.104E+03 -.308E+02 -.461E+02 -.104E+03 0.353E+02 0.517E+01 0.667E+00 -.460E+01 0.841E-04 -.905E-04 -.551E-04
0.406E+02 0.103E+03 0.303E+02 -.456E+02 -.104E+03 -.348E+02 0.514E+01 0.674E+00 0.457E+01 0.953E-04 -.843E-04 0.665E-04
0.639E+02 -.133E+03 -.212E+02 -.704E+02 0.138E+03 0.229E+02 0.673E+01 -.425E+01 -.164E+01 -.161E-03 -.444E-04 -.485E-05
0.562E+02 -.130E+03 -.427E+02 -.610E+02 0.134E+03 0.466E+02 0.507E+01 -.429E+01 -.417E+01 0.152E-03 -.249E-03 -.959E-05
0.470E+00 -.957E+02 0.138E+02 -.588E+00 0.980E+02 -.159E+02 0.211E+00 -.198E+01 0.218E+01 -.406E-04 -.460E-04 0.101E-04
-----------------------------------------------------------------------------------------------
0.115E+03 -.510E+02 -.254E+02 0.495E-13 0.000E+00 -.604E-13 -.115E+03 0.510E+02 0.254E+02 0.178E-02 -.414E-02 -.736E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26983 6.17435 1.95176 -0.033086 -0.030578 -0.014158
1.25180 8.09203 0.60169 -0.050149 0.036755 -0.033834
3.18396 6.20789 3.33977 -0.013329 -0.036015 -0.010916
3.17094 8.15090 4.67242 0.037752 0.077699 0.015443
1.15928 13.84971 1.94297 0.041990 -0.114743 0.047150
3.03109 14.06013 3.41539 -0.134167 -0.134990 -0.175810
1.17994 11.90163 0.65282 0.033063 0.137028 -0.064257
3.06639 12.04934 4.67878 0.069966 0.012328 0.002934
1.23375 9.98235 1.97442 -0.005817 0.122663 0.038393
1.30355 4.20512 0.62605 -0.015647 0.055399 -0.050428
3.15249 10.09740 3.31690 -0.009937 0.077277 0.000733
3.21661 4.22356 4.65989 -0.012749 0.033350 0.093836
5.09692 6.18761 1.95435 0.012819 0.047704 -0.034069
5.08294 8.12627 0.61705 0.014589 0.079004 0.013013
7.01455 6.20508 3.33753 -0.019636 0.033611 0.004306
6.99442 8.15473 4.66421 -0.060664 -0.006449 0.040312
4.93174 13.84371 1.98495 0.082647 -0.114115 -0.080893
6.89535 13.96327 3.29005 0.054538 -0.087685 -0.131371
5.02946 11.99118 0.54048 -0.042815 0.142589 0.083938
6.96426 12.03796 4.66360 0.078157 -0.016382 -0.014236
5.06634 10.08218 1.94585 -0.018493 0.017382 0.012103
5.13163 4.21834 0.62352 0.002102 0.055873 -0.072953
6.98190 10.10499 3.32534 -0.076342 -0.151147 -0.107812
7.04877 4.23088 4.66455 0.013616 0.042094 0.078670
7.04350 15.41249 4.11587 -0.206632 0.272077 0.173220
1.37402 2.89633 1.69166 -0.118458 -0.100514 0.189736
3.29306 2.91881 3.58994 -0.118266 -0.086355 -0.224546
5.21414 2.91347 1.69364 -0.159006 -0.110708 0.194147
7.12730 2.93557 3.58449 -0.151062 -0.129647 -0.207861
3.62548 16.75590 1.81934 -0.203506 0.063478 0.441185
3.92729 15.51527 2.26352 -0.083939 0.158089 -0.012513
0.61722 2.85157 2.36094 0.125619 -0.028782 -0.107589
2.53235 2.84642 2.92900 0.120020 -0.003251 0.100518
4.45080 2.84766 2.35210 0.132652 -0.010512 -0.095453
6.36357 2.86818 2.92514 0.142682 -0.010286 0.100558
6.21917 15.90134 4.30068 0.145976 -0.135947 0.050037
2.98251 17.27579 2.36321 0.331404 -0.428236 -0.314274
1.08324 14.88007 0.85931 0.094108 0.271940 0.072741
-----------------------------------------------------------------------------------
total drift: -0.010820 0.039080 -0.007163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4074256134 eV
energy without entropy= -205.4110207282 energy(sigma->0) = -205.40862399
d Force = 0.1688120E-01[-0.301E-02, 0.368E-01] d Energy = 0.1715174E-01-0.271E-03
d Force = 0.1663178E+02[ 0.167E+02, 0.165E+02] d Ewald = 0.1663384E+02-0.206E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6020029E-02 (-0.4389351E+00)
number of electron 142.0000048 magnetization
augmentation part -1.4390693 magnetization
free energy = -0.205413439549E+03 energy without entropy= -0.205416991426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1269812E-01 (-0.1441905E-01)
number of electron 142.0000049 magnetization
augmentation part -1.4341969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
0.8234
free energy = -0.205426137673E+03 energy without entropy= -0.205429709985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.8778942E-03 (-0.4158657E-03)
number of electron 142.0000049 magnetization
augmentation part -1.4390198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
1.2305 1.2305
free energy = -0.205425259779E+03 energy without entropy= -0.205428838972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.3019262E-03 (-0.1364689E-03)
number of electron 142.0000049 magnetization
augmentation part -1.4399738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
1.9830 1.0044 1.0044
free energy = -0.205424957853E+03 energy without entropy= -0.205428541625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4648901E-04 (-0.5163164E-04)
number of electron 142.0000049 magnetization
augmentation part -1.4395114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
2.3250 0.8584 1.0577 1.0577
free energy = -0.205425004342E+03 energy without entropy= -0.205428594023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2705988E-04 (-0.1397520E-04)
number of electron 142.0000049 magnetization
augmentation part -1.4404507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
2.3470 1.1061 1.1061 0.8578 0.8578
free energy = -0.205425031402E+03 energy without entropy= -0.205428621179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1149644E-04 (-0.1123499E-05)
number of electron 142.0000049 magnetization
augmentation part -1.4405150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
2.6316 1.4542 1.4542 0.8797 0.9648 0.9648
free energy = -0.205425042898E+03 energy without entropy= -0.205428631633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2636311E-04 (-0.1889004E-05)
number of electron 142.0000049 magnetization
augmentation part -1.4402353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
2.6990 1.5064 1.5064 0.9294 0.9294 0.9362 0.9362
free energy = -0.205425069261E+03 energy without entropy= -0.205428657422E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1117589E-04 (-0.2199761E-06)
number of electron 142.0000049 magnetization
augmentation part -1.4402366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3895
2.6564 2.0745 1.2121 1.2121 0.9626 0.9066 1.0457 1.0457
free energy = -0.205425080437E+03 energy without entropy= -0.205428668629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.1318310E-04 (-0.4120055E-06)
number of electron 142.0000049 magnetization
augmentation part -1.4403145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
2.6251 2.1328 1.4041 1.4041 0.9566 0.9566 0.8920 0.8536 0.8536
free energy = -0.205425093620E+03 energy without entropy= -0.205428681909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9371288E-05 (-0.1397858E-06)
number of electron 142.0000049 magnetization
augmentation part -1.4403145 magnetization
free energy = -0.205425102992E+03 energy without entropy= -0.205428691387E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3492 2 -88.3528 3 -88.3800 4 -88.3978 5 -88.1496
6 -88.1388 7 -88.1716 8 -88.5136 9 -88.2769 10 -88.7531
11 -88.3837 12 -88.7781 13 -88.3534 14 -88.3655 15 -88.3614
16 -88.3823 17 -88.0630 18 -88.7652 19 -88.3412 20 -88.1909
21 -88.3735 22 -88.7667 23 -88.3556 24 -88.7642 25 -75.6011
26 -75.6079 27 -75.6442 28 -75.6429 29 -75.6290 30 -76.9806
31 -33.1074 32 -38.9314 33 -38.9775 34 -38.9791 35 -38.9504
36 -39.9067 37 -40.7558 38 -35.7212
E-fermi : 0.8459 XC(G=0): -5.6791 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4238 2.00000
2 -20.3737 2.00000
3 -19.8973 2.00000
4 -19.8404 2.00000
5 -19.8344 2.00000
6 -19.3339 2.00000
7 -11.0308 2.00000
8 -10.5658 2.00000
9 -10.0040 2.00000
10 -9.6107 2.00000
11 -9.0788 2.00000
12 -9.0299 2.00000
13 -8.9982 2.00000
14 -8.7803 2.00000
15 -8.6329 2.00000
16 -8.4099 2.00000
17 -8.2651 2.00000
18 -8.1090 2.00000
19 -7.7871 2.00000
20 -7.7774 2.00000
21 -7.4479 2.00000
22 -7.3012 2.00000
23 -6.9540 2.00000
24 -6.7673 2.00000
25 -6.4491 2.00000
26 -6.2588 2.00000
27 -6.2459 2.00000
28 -6.0100 2.00000
29 -5.6913 2.00000
30 -5.5753 2.00000
31 -5.2980 2.00000
32 -5.2163 2.00000
33 -4.9761 2.00000
34 -4.9364 2.00000
35 -4.5338 2.00000
36 -4.4260 2.00000
37 -4.2396 2.00000
38 -3.8216 2.00000
39 -3.6779 2.00000
40 -3.6686 2.00000
41 -3.6564 2.00000
42 -3.5302 2.00000
43 -3.3507 2.00000
44 -3.2464 2.00000
45 -3.2307 2.00000
46 -3.0653 2.00000
47 -3.0530 2.00000
48 -2.8249 2.00000
49 -2.7652 2.00000
50 -2.7376 2.00000
51 -2.6038 2.00000
52 -2.3804 2.00000
53 -2.3187 2.00000
54 -2.2168 2.00000
55 -2.0371 2.00000
56 -1.8854 2.00000
57 -1.8702 2.00000
58 -1.6582 2.00000
59 -1.6205 2.00000
60 -1.4393 2.00000
61 -1.3570 2.00000
62 -1.2261 2.00000
63 -0.9833 2.00000
64 -0.9337 2.00000
65 -0.7851 2.00000
66 -0.6267 2.00000
67 -0.1179 2.00000
68 -0.0903 2.00000
69 0.3363 2.00186
70 0.4845 2.02832
71 0.6898 1.96975
72 1.3645 -0.00151
73 1.7020 -0.00000
74 1.7793 -0.00000
75 1.8272 -0.00000
76 1.9091 -0.00000
77 2.0685 -0.00000
78 2.1906 -0.00000
79 2.3624 -0.00000
80 2.5002 -0.00000
81 2.8132 -0.00000
82 2.9175 -0.00000
83 2.9531 -0.00000
84 3.1015 -0.00000
85 3.2182 -0.00000
86 3.5482 -0.00000
87 3.5794 -0.00000
88 3.5935 -0.00000
89 3.6379 -0.00000
90 3.7650 -0.00000
91 3.8855 -0.00000
92 4.0178 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4235 2.00000
2 -20.2229 2.00000
3 -20.2063 2.00000
4 -19.8971 2.00000
5 -19.4874 2.00000
6 -19.4646 2.00000
7 -10.5106 2.00000
8 -10.4890 2.00000
9 -10.1606 2.00000
10 -9.9906 2.00000
11 -9.7191 2.00000
12 -9.3643 2.00000
13 -9.2986 2.00000
14 -8.7051 2.00000
15 -8.6739 2.00000
16 -8.0286 2.00000
17 -8.0085 2.00000
18 -7.9602 2.00000
19 -7.8439 2.00000
20 -7.3714 2.00000
21 -7.1931 2.00000
22 -7.1058 2.00000
23 -6.9158 2.00000
24 -6.7242 2.00000
25 -6.5587 2.00000
26 -6.3561 2.00000
27 -6.1539 2.00000
28 -6.1344 2.00000
29 -5.8322 2.00000
30 -5.5818 2.00000
31 -5.3920 2.00000
32 -5.0317 2.00000
33 -4.7488 2.00000
34 -4.5438 2.00000
35 -4.2544 2.00000
36 -4.0557 2.00000
37 -4.0391 2.00000
38 -3.8802 2.00000
39 -3.7492 2.00000
40 -3.5576 2.00000
41 -3.5496 2.00000
42 -3.4506 2.00000
43 -3.4424 2.00000
44 -3.3562 2.00000
45 -3.3054 2.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
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2 -20.3427 2.00000
3 -19.8964 2.00000
4 -19.8385 2.00000
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71 0.2889 2.00059
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4231 2.00000
2 -20.1990 2.00000
3 -20.1824 2.00000
4 -19.8962 2.00000
5 -19.5148 2.00000
6 -19.4922 2.00000
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21 -8.0666 2.00000
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77 2.9224 -0.00000
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79 3.1888 -0.00000
80 3.2470 -0.00000
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88 4.2448 -0.00000
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90 4.3830 -0.00000
91 4.5347 -0.00000
92 4.5787 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.538 0.001 0.001 0.000 0.002 0.002 0.000
26.538 37.035 0.001 0.002 0.000 0.002 0.003 0.000
0.001 0.001 4.270 -0.000 0.000 7.962 -0.001 0.000
0.001 0.002 -0.000 4.270 0.000 -0.001 7.962 0.000
0.000 0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.002 0.002 7.962 -0.001 0.000 14.854 -0.001 0.000
0.002 0.003 -0.001 7.962 0.000 -0.001 14.854 0.000
0.000 0.000 0.000 0.000 7.961 0.000 0.000 14.854
total augmentation occupancy for first ion, spin component: 1
5.666 -2.138 0.026 -0.000 0.008 -0.008 0.003 -0.003
-2.138 0.919 -0.027 -0.014 -0.004 0.007 0.002 0.002
0.026 -0.027 3.029 0.003 -0.009 -0.681 0.001 0.003
-0.000 -0.014 0.003 2.956 0.000 0.002 -0.669 -0.000
0.008 -0.004 -0.009 0.000 2.941 0.003 -0.000 -0.656
-0.008 0.007 -0.681 0.002 0.003 0.162 -0.001 -0.001
0.003 0.002 0.001 -0.669 -0.000 -0.001 0.159 0.000
-0.003 0.002 0.003 -0.000 -0.656 -0.001 0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12039.64284-14576.64153 12011.50058 -133.36380 18.90145 -23.52897
Hartree 13473.18657-12339.18504 13384.46689 -40.14051 -6.15632 8.17793
E(xc) -516.37436 -516.82682 -516.21994 -0.41858 0.12255 -0.18704
Local -27275.02244 25143.45065-27162.94156 154.12759 -2.17056 6.47373
n-local 757.77314 759.77737 755.64155 -1.00442 -0.75744 0.52770
augment -99.12904 -96.86195 -97.28475 1.15340 -0.63186 0.66922
Kinetic 1573.41460 1570.50775 1570.80529 20.83569 -8.15172 6.82534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9259692 -4.3449033 -2.5972788 1.1893650 1.1560969 -1.0420898
in kB 7.5047849 -6.6195227 -3.9569917 1.8120146 1.7613303 -1.5876388
external PRESSURE = -1.0239098 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.149E+00 0.794E+02 0.226E+01 -.121E+00 -.797E+02 -.273E+01 -.752E-01 0.240E+00 0.472E+00 0.124E-04 -.332E-03 -.454E-04
-.632E-01 -.411E+01 0.909E+00 0.888E-01 0.444E+01 -.806E+00 -.657E-01 -.269E+00 -.141E+00 -.190E-04 0.185E-04 0.109E-04
0.332E-01 0.769E+02 -.320E+01 0.457E-01 -.772E+02 0.343E+01 -.795E-01 0.330E+00 -.233E+00 -.306E-04 -.327E-03 -.479E-05
-.665E+00 -.959E+01 0.147E+01 0.722E+00 0.952E+01 -.102E+01 -.189E-01 0.157E+00 -.442E+00 0.284E-04 0.945E-04 0.808E-05
-.485E+01 -.280E+03 0.701E+01 0.330E+01 0.280E+03 -.852E+01 0.164E+01 -.667E+00 0.149E+01 -.162E-04 -.513E-03 0.747E-04
0.190E+02 -.281E+03 -.432E+02 -.184E+02 0.283E+03 0.408E+02 -.801E+00 -.145E+01 0.224E+01 -.420E-04 -.786E-03 0.475E-04
-.233E+01 -.184E+03 0.442E+00 0.248E+01 0.184E+03 -.143E+00 -.106E+00 -.482E+00 -.336E+00 -.424E-04 0.473E-03 -.544E-04
0.123E+01 -.197E+03 0.131E+01 -.158E+01 0.196E+03 0.798E-01 0.389E+00 0.122E+01 -.134E+01 0.928E-04 0.443E-03 -.695E-04
-.126E+01 -.915E+02 -.473E+00 0.124E+01 0.919E+02 0.333E+00 0.511E-01 -.292E+00 0.135E+00 -.500E-04 0.368E-03 0.528E-04
0.178E+01 0.179E+03 0.509E+02 -.178E+01 -.178E+03 -.523E+02 -.305E-01 -.157E+01 0.144E+01 -.124E-06 0.111E-04 -.140E-03
-.131E+01 -.101E+03 -.194E+01 0.112E+01 0.101E+03 0.156E+01 0.170E+00 0.960E-01 0.397E+00 0.101E-03 0.460E-03 0.250E-05
0.226E+01 0.177E+03 -.505E+02 -.226E+01 -.176E+03 0.522E+02 -.142E-01 -.138E+01 -.163E+01 -.149E-04 -.288E-03 -.686E-04
0.260E+00 0.779E+02 0.294E+01 -.229E+00 -.782E+02 -.323E+01 -.656E-02 0.313E+00 0.265E+00 -.113E-04 -.286E-03 -.302E-04
0.624E-01 -.696E+01 -.114E+01 -.880E-01 0.710E+01 0.828E+00 0.293E-01 -.964E-01 0.300E+00 0.195E-04 0.154E-03 0.280E-04
0.387E+00 0.767E+02 -.292E+01 -.419E+00 -.771E+02 0.327E+01 0.284E-02 0.363E+00 -.333E+00 0.295E-04 -.313E-03 -.970E-05
0.645E+00 -.872E+01 0.105E+01 -.716E+00 0.874E+01 -.792E+00 0.720E-02 -.538E-01 -.217E+00 -.307E-04 0.145E-03 0.132E-04
-.130E+02 -.254E+03 0.273E+02 0.125E+02 0.256E+03 -.257E+02 0.657E+00 -.196E+01 -.169E+01 -.620E-04 -.713E-03 0.273E-04
0.145E+01 -.221E+03 0.338E+02 -.119E+01 0.219E+03 -.352E+02 -.158E+00 0.141E+01 0.149E+01 0.204E-03 -.795E-05 0.570E-03
0.274E+01 -.189E+03 0.110E+01 -.241E+01 0.189E+03 -.137E+01 -.401E+00 0.255E-01 0.327E+00 0.227E-04 0.364E-03 -.240E-04
-.204E+01 -.186E+03 -.307E+01 0.184E+01 0.187E+03 0.284E+01 0.320E+00 -.647E+00 0.295E+00 -.740E-04 0.446E-03 -.522E-04
0.825E+00 -.982E+02 0.912E+00 -.835E+00 0.981E+02 -.728E+00 -.457E-01 0.891E-01 -.182E+00 0.483E-04 0.448E-03 0.220E-04
0.281E+01 0.178E+03 0.508E+02 -.277E+01 -.177E+03 -.524E+02 -.322E-01 -.149E+01 0.158E+01 -.606E-05 -.212E-03 -.400E-05
0.105E+01 -.981E+02 -.851E+00 -.857E+00 0.982E+02 0.610E+00 -.247E+00 -.278E+00 0.142E+00 -.101E-03 0.445E-03 -.206E-04
0.244E+01 0.177E+03 -.513E+02 -.241E+01 -.175E+03 0.529E+02 -.180E-01 -.137E+01 -.157E+01 0.455E-04 -.289E-03 -.519E-04
-.577E+02 -.563E+03 -.407E+02 0.948E+02 0.570E+03 0.475E+02 -.370E+02 -.723E+01 -.686E+01 0.140E-02 -.464E-02 0.194E-03
-.259E+02 0.607E+03 0.513E+02 0.488E+02 -.629E+03 -.581E+02 -.229E+02 0.219E+02 0.682E+01 0.103E-03 0.864E-03 -.335E-03
-.261E+02 0.600E+03 -.504E+02 0.496E+02 -.621E+03 0.569E+02 -.235E+02 0.208E+02 -.659E+01 0.155E-03 0.688E-03 0.243E-03
-.253E+02 0.603E+03 0.509E+02 0.488E+02 -.624E+03 -.575E+02 -.235E+02 0.211E+02 0.660E+01 0.877E-04 0.676E-03 -.324E-03
-.252E+02 0.599E+03 -.509E+02 0.485E+02 -.620E+03 0.572E+02 -.233E+02 0.208E+02 -.633E+01 0.205E-03 0.647E-03 0.358E-03
-.350E+01 -.583E+03 0.677E+02 0.228E+02 0.597E+03 -.101E+03 -.191E+02 -.143E+02 0.338E+02 -.999E-03 -.725E-02 -.596E-03
-.210E+02 -.180E+03 -.258E+02 0.228E+02 0.177E+03 0.262E+02 -.184E+01 0.311E+01 -.459E+00 -.205E-03 -.241E-02 0.681E-04
0.405E+02 0.102E+03 -.317E+02 -.456E+02 -.103E+03 0.365E+02 0.520E+01 0.524E+00 -.474E+01 -.148E-03 0.157E-03 0.138E-03
0.412E+02 0.104E+03 0.312E+02 -.465E+02 -.105E+03 -.360E+02 0.528E+01 0.733E+00 0.471E+01 0.142E-03 0.165E-03 0.134E-03
0.415E+02 0.104E+03 -.313E+02 -.468E+02 -.104E+03 0.360E+02 0.529E+01 0.667E+00 -.471E+01 -.697E-05 0.155E-03 0.788E-05
0.411E+02 0.103E+03 0.308E+02 -.464E+02 -.104E+03 -.355E+02 0.525E+01 0.673E+00 0.468E+01 0.813E-04 0.154E-03 0.775E-04
0.652E+02 -.133E+03 -.216E+02 -.724E+02 0.137E+03 0.234E+02 0.701E+01 -.426E+01 -.170E+01 0.821E-03 -.141E-02 -.172E-03
0.596E+02 -.130E+03 -.423E+02 -.653E+02 0.134E+03 0.466E+02 0.558E+01 -.437E+01 -.428E+01 -.179E-03 -.105E-02 0.933E-04
0.280E+00 -.958E+02 0.137E+02 -.385E+00 0.981E+02 -.158E+02 0.179E+00 -.199E+01 0.215E+01 0.271E-04 -.485E-03 -.333E-04
-----------------------------------------------------------------------------------------------
0.116E+03 -.505E+02 -.256E+02 -.330E-13 0.711E-12 -.711E-14 -.116E+03 0.505E+02 0.256E+02 0.159E-02 -.139E-01 0.135E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26979 6.17372 1.95028 -0.046852 -0.028260 -0.002562
1.25007 8.09262 0.60205 -0.040193 0.058529 -0.037105
3.18243 6.20527 3.33956 -0.000674 0.003710 -0.006112
3.17033 8.15139 4.67227 0.038891 0.087462 0.010145
1.15081 13.85222 1.94113 0.097246 -0.101359 -0.017396
3.03277 14.05747 3.40370 -0.199069 -0.156098 -0.140210
1.17891 11.90201 0.64651 0.045393 0.146847 -0.036919
3.07013 12.05614 4.67578 0.039621 -0.016330 0.047101
1.23002 9.98385 1.97674 0.025535 0.137751 -0.005940
1.30419 4.20422 0.62666 -0.030244 -0.011271 -0.009816
3.15177 10.10158 3.31669 -0.015751 0.063125 0.009623
3.21576 4.22319 4.66063 -0.006912 -0.029192 0.040517
5.09528 6.18817 1.95280 0.024344 0.047293 -0.026676
5.08226 8.13181 0.61957 0.003761 0.041330 -0.008462
7.01419 6.20334 3.33683 -0.029102 0.043533 0.015405
6.99270 8.15612 4.66413 -0.063497 -0.038528 0.039401
4.93137 13.84143 1.98751 0.090849 -0.065483 -0.110985
6.89154 13.95418 3.29133 0.097420 0.281044 0.010604
5.03269 11.99401 0.54075 -0.065787 0.142393 0.054335
6.96169 12.03291 4.65781 0.115861 -0.008822 0.059052
5.06598 10.08756 1.94583 -0.055894 -0.008120 0.002451
5.13073 4.21665 0.62268 0.008837 0.010811 -0.016987
6.97772 10.10364 3.32321 -0.054561 -0.164993 -0.100359
7.04942 4.22833 4.66618 0.007401 -0.009523 0.003915
7.04405 15.42085 4.11841 0.110239 -0.271771 -0.076662
1.37189 2.89311 1.69351 0.012328 -0.030462 0.014844
3.29174 2.91868 3.58630 0.017823 -0.020581 -0.028489
5.21155 2.91066 1.69609 -0.018602 -0.029037 -0.001627
7.12487 2.93236 3.58157 -0.003798 -0.049080 -0.008063
3.64038 16.76487 1.83405 0.191755 -0.346666 0.093815
3.93379 15.52017 2.27405 -0.045522 0.162613 -0.053953
0.61915 2.84944 2.35973 -0.002413 -0.039005 -0.005199
2.53404 2.84570 2.93073 -0.019344 -0.019631 -0.017044
4.45246 2.84676 2.35114 -0.008694 -0.025518 0.018160
6.36536 2.86718 2.92567 0.002509 -0.024914 -0.009239
6.21915 15.89203 4.30285 -0.209359 0.086996 0.135344
2.98118 17.25982 2.35427 -0.087815 -0.032289 0.052124
1.08939 14.89602 0.86416 0.074268 0.213496 0.112967
-----------------------------------------------------------------------------------
total drift: 0.000353 0.024261 0.010816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4251029915 eV
energy without entropy= -205.4286913871 energy(sigma->0) = -205.42629912
d Force = 0.1786529E-01[ 0.201E-02, 0.337E-01] d Energy = 0.1767738E-01 0.188E-03
d Force = 0.1321298E+02[ 0.132E+02, 0.132E+02] d Ewald = 0.1321170E+02 0.129E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.017677 1 .order -0.017865 -0.033720 -0.002011
(g-gl).g = 0.772E-01 g.g = 0.808E-01 gl.gl = 0.883E-01
g(Force) = 0.808E-01 g(Stress)= 0.000E+00 ortho =-0.468E-02
gamma = 0.87391
trial = 0.43956
opt step = 0.46853 (harmonic = 0.46743) maximal distance =0.01700167
next E = -205.425169 (d E = -0.01774)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3136072E-04 (-0.1901249E-02)
number of electron 142.0000049 magnetization
augmentation part -1.4398733 magnetization
free energy = -0.205425124981E+03 energy without entropy= -0.205428710014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5342285E-04 (-0.6070468E-04)
number of electron 142.0000049 magnetization
augmentation part -1.4395580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
0.8425
free energy = -0.205425178404E+03 energy without entropy= -0.205428765034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.2907722E-05 (-0.1796475E-05)
number of electron 142.0000049 magnetization
augmentation part -1.4395580 magnetization
free energy = -0.205425175496E+03 energy without entropy= -0.205428762691E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
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16 -88.3837 17 -88.0639 18 -88.7669 19 -88.3428 20 -88.1925
21 -88.3752 22 -88.7681 23 -88.3573 24 -88.7656 25 -75.5988
26 -75.6078 27 -75.6444 28 -75.6429 29 -75.6290 30 -76.9804
31 -33.1081 32 -38.9357 33 -38.9824 34 -38.9837 35 -38.9550
36 -39.9127 37 -40.7679 38 -35.7213
E-fermi : 0.8445 XC(G=0): -5.6817 alpha+bet : -6.1902
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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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
19.019 26.538 0.001 0.001 0.000 0.002 0.002 0.000
26.538 37.035 0.001 0.002 0.000 0.002 0.003 0.000
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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 51.43467 51.43467 51.43467
Ewald 12039.16209-14575.73805 12010.20632 -133.27274 18.74430 -23.64967
Hartree 13472.15186-12337.90573 13383.18309 -40.12040 -6.16816 8.18084
E(xc) -516.37921 -516.83166 -516.22626 -0.41808 0.12268 -0.18701
Local -27273.36104 25141.20710-27160.37054 154.00475 -2.01916 6.55864
n-local 757.75020 759.73908 755.60969 -0.99263 -0.77669 0.52554
augment -99.13255 -96.85475 -97.27936 1.15281 -0.62986 0.67059
Kinetic 1573.38031 1570.56982 1570.87746 20.80674 -8.12134 6.83632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0063222 -4.3795130 -2.5649268 1.1604551 1.1517738 -1.0647406
in kB 7.6272039 -6.6722510 -3.9077028 1.7679700 1.7547439 -1.6221476
external PRESSURE = -0.9842500 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.412E+02 0.103E+03 0.308E+02 -.464E+02 -.104E+03 -.355E+02 0.526E+01 0.673E+00 0.469E+01 -.241E-03 0.835E-03 -.151E-03
0.653E+02 -.133E+03 -.216E+02 -.725E+02 0.137E+03 0.234E+02 0.702E+01 -.426E+01 -.170E+01 -.665E-03 -.161E-02 -.146E-03
0.598E+02 -.130E+03 -.423E+02 -.656E+02 0.134E+03 0.466E+02 0.561E+01 -.438E+01 -.429E+01 -.186E-02 -.123E-02 -.955E-03
0.267E+00 -.959E+02 0.137E+02 -.371E+00 0.981E+02 -.158E+02 0.177E+00 -.199E+01 0.215E+01 0.377E-03 -.170E-02 -.418E-04
-----------------------------------------------------------------------------------------------
0.116E+03 -.504E+02 -.255E+02 0.537E-13 0.256E-12 0.391E-13 -.116E+03 0.505E+02 0.256E+02 0.201E-02 -.343E-01 -.424E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26979 6.17368 1.95018 -0.047723 -0.028185 -0.001497
1.24995 8.09266 0.60208 -0.039246 0.059448 -0.037232
3.18233 6.20510 3.33954 0.000271 0.006124 -0.005783
3.17029 8.15142 4.67226 0.039037 0.087878 0.009819
1.15025 13.85238 1.94101 0.101325 -0.100650 -0.021477
3.03288 14.05729 3.40293 -0.203583 -0.157362 -0.136713
1.17884 11.90203 0.64610 0.046313 0.147517 -0.034454
3.07038 12.05659 4.67558 0.037679 -0.018487 0.048598
1.22978 9.98395 1.97689 0.027852 0.138465 -0.009077
1.30423 4.20417 0.62670 -0.031126 -0.015416 -0.007275
3.15172 10.10185 3.31668 -0.016211 0.061582 0.010301
3.21570 4.22317 4.66068 -0.006410 -0.033391 0.037110
5.09517 6.18821 1.95270 0.025134 0.046981 -0.025963
5.08221 8.13218 0.61974 0.003312 0.039288 -0.009228
7.01417 6.20323 3.33678 -0.029770 0.044064 0.016267
6.99259 8.15621 4.66412 -0.063530 -0.038148 0.038621
4.93135 13.84128 1.98768 0.091783 -0.062356 -0.113066
6.89129 13.95358 3.29142 0.100841 0.304406 0.019237
5.03290 11.99419 0.54077 -0.067523 0.142030 0.052440
6.96152 12.03258 4.65743 0.117770 -0.008077 0.061116
5.06596 10.08791 1.94583 -0.057399 -0.007660 0.002442
5.13067 4.21653 0.62263 0.009496 0.007903 -0.013386
6.97745 10.10355 3.32307 -0.055393 -0.165379 -0.098511
7.04946 4.22816 4.66629 0.006609 -0.012399 -0.000815
7.04408 15.42140 4.11858 0.130563 -0.306326 -0.092284
1.37175 2.89290 1.69363 0.021072 -0.025941 0.003710
3.29165 2.91867 3.58606 0.026775 -0.016402 -0.015194
5.21138 2.91047 1.69625 -0.009256 -0.023638 -0.014272
7.12471 2.93214 3.58138 0.006113 -0.043449 0.004974
3.64136 16.76546 1.83503 0.217666 -0.375168 0.070675
3.93422 15.52049 2.27475 -0.042928 0.162332 -0.057263
0.61927 2.84930 2.35965 -0.010744 -0.039697 0.001549
2.53415 2.84565 2.93085 -0.028412 -0.020812 -0.024539
4.45257 2.84671 2.35108 -0.017837 -0.026536 0.025578
6.36548 2.86712 2.92570 -0.006564 -0.025883 -0.016260
6.21914 15.89142 4.30300 -0.232232 0.100754 0.140847
2.98109 17.25877 2.35368 -0.116737 -0.007048 0.075403
1.08980 14.89707 0.86448 0.073010 0.209637 0.115600
-----------------------------------------------------------------------------------
total drift: 0.000584 0.030323 0.009296
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4251754961 eV
energy without entropy= -205.4287626905 energy(sigma->0) = -205.42637123
d Force = 0.6477917E-04[-0.300E-05, 0.133E-03] d Energy = 0.7250456E-04-0.773E-05
d Force = 0.8715265E+00[ 0.872E+00, 0.871E+00] d Ewald = 0.8715262E+00 0.335E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7393333E-02 (-0.1911851E+00)
number of electron 142.0000047 magnetization
augmentation part -1.4405827 magnetization
free energy = -0.205432571737E+03 energy without entropy= -0.205436207239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.6275895E-02 (-0.7095205E-02)
number of electron 142.0000047 magnetization
augmentation part -1.4387564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8133
0.8133
free energy = -0.205438847632E+03 energy without entropy= -0.205442474606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4131866E-03 (-0.1994798E-03)
number of electron 142.0000046 magnetization
augmentation part -1.4376729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
1.2382 1.2382
free energy = -0.205438434445E+03 energy without entropy= -0.205442062882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2090189E-03 (-0.1102793E-03)
number of electron 142.0000046 magnetization
augmentation part -1.4392189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
1.9055 1.0095 0.8166
free energy = -0.205438225426E+03 energy without entropy= -0.205441854995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3652238E-05 (-0.2997101E-04)
number of electron 142.0000046 magnetization
augmentation part -1.4395692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
2.2480 0.9918 0.9918 0.8665
free energy = -0.205438229079E+03 energy without entropy= -0.205441855330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3860228E-05 (-0.1363243E-04)
number of electron 142.0000046 magnetization
augmentation part -1.4388158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
2.2471 0.9157 0.9157 1.0934 1.0934
free energy = -0.205438232939E+03 energy without entropy= -0.205441857823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3493114E-06 (-0.1736304E-05)
number of electron 142.0000046 magnetization
augmentation part -1.4388158 magnetization
free energy = -0.205438233288E+03 energy without entropy= -0.205441857017E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3466 2 -88.3493 3 -88.3758 4 -88.3923 5 -88.1446
6 -88.1275 7 -88.1649 8 -88.5037 9 -88.2737 10 -88.7523
11 -88.3792 12 -88.7758 13 -88.3500 14 -88.3612 15 -88.3577
16 -88.3779 17 -88.0553 18 -88.7581 19 -88.3357 20 -88.1817
21 -88.3693 22 -88.7640 23 -88.3488 24 -88.7623 25 -75.6197
26 -75.5956 27 -75.6299 28 -75.6247 29 -75.6130 30 -77.0531
31 -33.1078 32 -38.9436 33 -38.9870 34 -38.9862 35 -38.9626
36 -39.8375 37 -40.8068 38 -35.6999
E-fermi : 0.8477 XC(G=0): -5.6845 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5373 2.00000
2 -20.3667 2.00000
3 -19.8871 2.00000
4 -19.8315 2.00000
5 -19.8257 2.00000
6 -19.3228 2.00000
7 -11.0248 2.00000
8 -10.5607 2.00000
9 -10.0148 2.00000
10 -9.6548 2.00000
11 -9.0836 2.00000
12 -9.0258 2.00000
13 -8.9912 2.00000
14 -8.7757 2.00000
15 -8.6284 2.00000
16 -8.4029 2.00000
17 -8.2568 2.00000
18 -8.1041 2.00000
19 -7.7844 2.00000
20 -7.7687 2.00000
21 -7.4409 2.00000
22 -7.2988 2.00000
23 -6.9491 2.00000
24 -6.7575 2.00000
25 -6.4421 2.00000
26 -6.2570 2.00000
27 -6.2402 2.00000
28 -6.0035 2.00000
29 -5.7051 2.00000
30 -5.5783 2.00000
31 -5.2972 2.00000
32 -5.2470 2.00000
33 -4.9753 2.00000
34 -4.9420 2.00000
35 -4.5460 2.00000
36 -4.4918 2.00000
37 -4.2260 2.00000
38 -3.8355 2.00000
39 -3.6672 2.00000
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41 -3.6479 2.00000
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44 -3.2345 2.00000
45 -3.2176 2.00000
46 -3.0592 2.00000
47 -3.0488 2.00000
48 -2.8183 2.00000
49 -2.7589 2.00000
50 -2.7310 2.00000
51 -2.6003 2.00000
52 -2.3724 2.00000
53 -2.3127 2.00000
54 -2.2101 2.00000
55 -2.0356 2.00000
56 -1.8811 2.00000
57 -1.8662 2.00000
58 -1.6518 2.00000
59 -1.6190 2.00000
60 -1.4351 2.00000
61 -1.3532 2.00000
62 -1.2076 2.00000
63 -0.9784 2.00000
64 -0.9270 2.00000
65 -0.7844 2.00000
66 -0.6254 2.00000
67 -0.1054 2.00000
68 -0.0901 2.00000
69 0.3360 2.00178
70 0.4925 2.03076
71 0.6927 1.96682
72 1.3804 -0.00108
73 1.7071 -0.00000
74 1.7881 -0.00000
75 1.8334 -0.00000
76 1.9143 -0.00000
77 2.0720 -0.00000
78 2.1959 -0.00000
79 2.3671 -0.00000
80 2.5091 -0.00000
81 2.8177 -0.00000
82 2.9206 -0.00000
83 2.9561 -0.00000
84 3.1116 -0.00000
85 3.2206 -0.00000
86 3.5545 -0.00000
87 3.5830 -0.00000
88 3.5996 -0.00000
89 3.6396 -0.00000
90 3.7428 -0.00000
91 3.8876 -0.00000
92 4.0225 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5370 2.00000
2 -20.2141 2.00000
3 -20.2002 2.00000
4 -19.8870 2.00000
5 -19.4755 2.00000
6 -19.4557 2.00000
7 -10.5050 2.00000
8 -10.4837 2.00000
9 -10.1627 2.00000
10 -9.9839 2.00000
11 -9.7522 2.00000
12 -9.3603 2.00000
13 -9.3251 2.00000
14 -8.7038 2.00000
15 -8.6635 2.00000
16 -8.0229 2.00000
17 -8.0048 2.00000
18 -7.9524 2.00000
19 -7.8365 2.00000
20 -7.3631 2.00000
21 -7.1861 2.00000
22 -7.0995 2.00000
23 -6.9124 2.00000
24 -6.7185 2.00000
25 -6.5556 2.00000
26 -6.3498 2.00000
27 -6.1468 2.00000
28 -6.1294 2.00000
29 -5.8329 2.00000
30 -5.5788 2.00000
31 -5.4442 2.00000
32 -5.0308 2.00000
33 -4.7410 2.00000
34 -4.6318 2.00000
35 -4.2499 2.00000
36 -4.0424 2.00000
37 -4.0253 2.00000
38 -3.8811 2.00000
39 -3.7494 2.00000
40 -3.5438 2.00000
41 -3.5362 2.00000
42 -3.4472 2.00000
43 -3.4432 2.00000
44 -3.3509 2.00000
45 -3.3026 2.00000
46 -3.1180 2.00000
47 -3.0211 2.00000
48 -2.8149 2.00000
49 -2.6974 2.00000
50 -2.6681 2.00000
51 -2.6382 2.00000
52 -2.4992 2.00000
53 -2.4076 2.00000
54 -2.3869 2.00000
55 -2.2878 2.00000
56 -2.0062 2.00000
57 -1.9368 2.00000
58 -1.7809 2.00000
59 -1.7628 2.00000
60 -1.7068 2.00000
61 -1.4933 2.00000
62 -1.3790 2.00000
63 -1.3275 2.00000
64 -1.2982 2.00000
65 -1.0611 2.00000
66 -0.8698 2.00000
67 -0.8087 2.00000
68 -0.7291 2.00000
69 -0.4334 2.00000
70 -0.1831 2.00000
71 0.0113 2.00000
72 1.8174 -0.00000
73 1.8795 -0.00000
74 2.0896 -0.00000
75 2.1311 -0.00000
76 2.4150 -0.00000
77 2.6136 -0.00000
78 2.7143 -0.00000
79 2.8249 -0.00000
80 2.9885 -0.00000
81 3.3315 -0.00000
82 3.5264 -0.00000
83 3.5907 -0.00000
84 3.6500 -0.00000
85 3.6868 -0.00000
86 3.8259 -0.00000
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88 3.9998 -0.00000
89 4.1317 -0.00000
90 4.2101 -0.00000
91 4.2965 -0.00000
92 4.3473 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.5369 2.00000
2 -20.3359 2.00000
3 -19.8863 2.00000
4 -19.8296 2.00000
5 -19.8238 2.00000
6 -19.3654 2.00000
7 -10.5607 2.00000
8 -10.2000 2.00000
9 -9.8447 2.00000
10 -9.4642 2.00000
11 -9.2020 2.00000
12 -9.0110 2.00000
13 -8.9291 2.00000
14 -8.8911 2.00000
15 -8.8793 2.00000
16 -8.7415 2.00000
17 -8.5985 2.00000
18 -8.3705 2.00000
19 -8.0168 2.00000
20 -7.9818 2.00000
21 -7.6853 2.00000
22 -7.2263 2.00000
23 -6.9829 2.00000
24 -6.8485 2.00000
25 -6.5116 2.00000
26 -6.2768 2.00000
27 -5.9887 2.00000
28 -5.9262 2.00000
29 -5.7668 2.00000
30 -5.5027 2.00000
31 -5.4871 2.00000
32 -5.4402 2.00000
33 -5.3593 2.00000
34 -4.9774 2.00000
35 -4.6131 2.00000
36 -4.5396 2.00000
37 -4.2710 2.00000
38 -4.2042 2.00000
39 -4.1926 2.00000
40 -3.9341 2.00000
41 -3.7341 2.00000
42 -3.4724 2.00000
43 -3.4447 2.00000
44 -3.3660 2.00000
45 -3.1885 2.00000
46 -3.1535 2.00000
47 -3.0093 2.00000
48 -2.8402 2.00000
49 -2.6131 2.00000
50 -2.5014 2.00000
51 -2.4043 2.00000
52 -2.1889 2.00000
53 -2.0216 2.00000
54 -1.8495 2.00000
55 -1.5870 2.00000
56 -1.5603 2.00000
57 -1.4612 2.00000
58 -1.4257 2.00000
59 -1.2416 2.00000
60 -1.1623 2.00000
61 -1.0360 2.00000
62 -0.9020 2.00000
63 -0.8361 2.00000
64 -0.7311 2.00000
65 -0.5499 2.00000
66 -0.4693 2.00000
67 -0.3490 2.00000
68 -0.3039 2.00000
69 -0.1713 2.00000
70 0.0311 2.00000
71 0.2943 2.00065
72 1.5071 -0.00003
73 1.9166 -0.00000
74 2.3709 -0.00000
75 2.5119 -0.00000
76 2.6138 -0.00000
77 2.6445 -0.00000
78 2.7001 -0.00000
79 2.7965 -0.00000
80 2.8628 -0.00000
81 2.9658 -0.00000
82 3.0831 -0.00000
83 3.1669 -0.00000
84 3.3648 -0.00000
85 3.4978 -0.00000
86 3.5697 -0.00000
87 3.8122 -0.00000
88 3.9118 -0.00000
89 3.9427 -0.00000
90 4.0416 -0.00000
91 4.1490 -0.00000
92 4.3075 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.5366 2.00000
2 -20.1904 2.00000
3 -20.1764 2.00000
4 -19.8861 2.00000
5 -19.5027 2.00000
6 -19.4832 2.00000
7 -10.1369 2.00000
8 -10.0406 2.00000
9 -9.9152 2.00000
10 -9.6137 2.00000
11 -9.5380 2.00000
12 -9.1626 2.00000
13 -9.1437 2.00000
14 -8.8570 2.00000
15 -8.8275 2.00000
16 -8.6160 2.00000
17 -8.5898 2.00000
18 -8.5160 2.00000
19 -8.4943 2.00000
20 -8.0623 2.00000
21 -8.0560 2.00000
22 -7.3910 2.00000
23 -6.8980 2.00000
24 -6.8816 2.00000
25 -6.1142 2.00000
26 -5.7724 2.00000
27 -5.6873 2.00000
28 -5.5183 2.00000
29 -5.4104 2.00000
30 -5.2366 2.00000
31 -5.1595 2.00000
32 -5.0412 2.00000
33 -4.9409 2.00000
34 -4.7130 2.00000
35 -4.5365 2.00000
36 -4.4168 2.00000
37 -4.1920 2.00000
38 -4.0672 2.00000
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43 -3.6360 2.00000
44 -3.4429 2.00000
45 -3.2068 2.00000
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53 -2.4805 2.00000
54 -2.2616 2.00000
55 -2.2070 2.00000
56 -2.0523 2.00000
57 -1.9506 2.00000
58 -1.7418 2.00000
59 -1.5424 2.00000
60 -1.4294 2.00000
61 -1.2732 2.00000
62 -1.2158 2.00000
63 -1.0706 2.00000
64 -0.9563 2.00000
65 -0.8615 2.00000
66 -0.7962 2.00000
67 -0.5982 2.00000
68 -0.4493 2.00000
69 -0.3322 2.00000
70 -0.1481 2.00000
71 0.2582 2.00025
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74 2.7129 -0.00000
75 2.7577 -0.00000
76 2.8722 -0.00000
77 2.9270 -0.00000
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79 3.1926 -0.00000
80 3.2542 -0.00000
81 3.4411 -0.00000
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84 3.8507 -0.00000
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86 4.0944 -0.00000
87 4.1537 -0.00000
88 4.2491 -0.00000
89 4.2965 -0.00000
90 4.3844 -0.00000
91 4.5354 -0.00000
92 4.5721 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.018 26.537 0.001 0.001 0.000 0.001 0.002 0.000
26.537 37.034 0.001 0.002 0.000 0.002 0.003 0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.001 0.000
0.001 0.002 -0.000 4.270 0.000 -0.001 7.961 0.000
0.000 0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.001 0.002 7.961 -0.001 0.000 14.854 -0.001 0.000
0.002 0.003 -0.001 7.961 0.000 -0.001 14.854 0.000
0.000 0.000 0.000 0.000 7.961 0.000 0.000 14.853
total augmentation occupancy for first ion, spin component: 1
5.658 -2.134 0.021 0.001 0.008 -0.006 0.002 -0.003
-2.134 0.917 -0.024 -0.015 -0.003 0.006 0.002 0.001
0.021 -0.024 3.026 0.005 -0.010 -0.680 0.000 0.004
0.001 -0.015 0.005 2.952 0.000 0.001 -0.667 -0.000
0.008 -0.003 -0.010 0.000 2.938 0.004 -0.000 -0.655
-0.006 0.006 -0.680 0.001 0.004 0.161 -0.001 -0.001
0.002 0.002 0.000 -0.667 -0.000 -0.001 0.159 0.000
-0.003 0.001 0.004 -0.000 -0.655 -0.001 0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12038.01150-14570.79599 12003.35799 -131.93082 18.42236 -23.05114
Hartree 13470.09865-12333.97368 13378.84669 -39.90564 -6.10242 8.12322
E(xc) -516.39596 -516.84220 -516.25279 -0.41803 0.10907 -0.19626
Local -27269.76210 25132.37448-27149.41613 152.62123 -2.12342 6.15275
n-local 757.88414 759.48735 755.49301 -0.95515 -0.53101 0.64358
augment -99.17189 -96.81936 -97.26017 1.14340 -0.63239 0.66037
Kinetic 1572.94013 1570.91461 1571.37476 20.68324 -8.02687 6.85630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0391340 -4.2201193 -2.4219690 1.2382370 1.1153189 -0.8111876
in kB 7.6771932 -6.4294124 -3.6899047 1.8864719 1.6992044 -1.2358560
external PRESSURE = -0.8140413 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.111E+00 0.794E+02 0.229E+01 -.822E-01 -.797E+02 -.275E+01 -.741E-01 0.262E+00 0.460E+00 -.165E-03 0.342E-03 -.193E-04
-.196E+00 -.405E+01 0.836E+00 0.226E+00 0.438E+01 -.745E+00 -.477E-01 -.265E+00 -.110E+00 -.352E-03 -.150E-03 -.180E-03
0.568E-01 0.768E+02 -.328E+01 0.265E-01 -.772E+02 0.349E+01 -.767E-01 0.358E+00 -.213E+00 0.739E-04 0.384E-03 -.790E-04
-.562E+00 -.941E+01 0.156E+01 0.619E+00 0.935E+01 -.110E+01 -.354E-01 0.130E+00 -.468E+00 0.392E-03 0.184E-03 0.119E-03
-.462E+01 -.280E+03 0.752E+01 0.314E+01 0.280E+03 -.892E+01 0.156E+01 -.586E+00 0.132E+01 0.139E-02 0.241E-02 0.533E-03
0.190E+02 -.281E+03 -.429E+02 -.184E+02 0.282E+03 0.405E+02 -.750E+00 -.138E+01 0.226E+01 -.149E-03 0.253E-02 -.355E-03
-.243E+01 -.184E+03 0.452E+00 0.256E+01 0.184E+03 -.177E+00 -.804E-01 -.529E+00 -.290E+00 0.324E-03 0.406E-03 -.128E-03
0.122E+01 -.197E+03 0.109E+01 -.158E+01 0.196E+03 0.250E+00 0.386E+00 0.118E+01 -.129E+01 0.146E-03 0.808E-03 -.494E-03
-.139E+01 -.914E+02 -.375E+00 0.134E+01 0.919E+02 0.241E+00 0.750E-01 -.289E+00 0.939E-01 -.252E-03 -.244E-03 0.207E-03
0.175E+01 0.179E+03 0.507E+02 -.175E+01 -.178E+03 -.522E+02 -.260E-01 -.163E+01 0.148E+01 -.537E-05 0.219E-02 -.132E-03
-.115E+01 -.100E+03 -.197E+01 0.976E+00 0.100E+03 0.159E+01 0.159E+00 0.700E-01 0.403E+00 0.487E-03 0.235E-03 0.125E-03
0.228E+01 0.177E+03 -.504E+02 -.227E+01 -.176E+03 0.521E+02 -.163E-01 -.143E+01 -.168E+01 -.907E-04 0.162E-02 -.203E-03
0.307E+00 0.779E+02 0.300E+01 -.276E+00 -.782E+02 -.327E+01 -.117E-01 0.299E+00 0.255E+00 0.153E-03 0.848E-03 -.984E-05
0.188E+00 -.688E+01 -.118E+01 -.216E+00 0.703E+01 0.860E+00 0.159E-01 -.128E+00 0.307E+00 0.320E-03 0.236E-03 -.904E-05
0.363E+00 0.769E+02 -.299E+01 -.399E+00 -.772E+02 0.332E+01 0.297E-02 0.342E+00 -.312E+00 -.965E-04 0.893E-03 -.402E-04
0.538E+00 -.843E+01 0.104E+01 -.610E+00 0.845E+01 -.782E+00 0.212E-01 -.668E-01 -.227E+00 -.410E-03 0.848E-04 -.594E-04
-.128E+02 -.254E+03 0.271E+02 0.123E+02 0.256E+03 -.256E+02 0.602E+00 -.175E+01 -.163E+01 -.716E-03 0.172E-02 -.388E-03
0.162E+01 -.220E+03 0.338E+02 -.135E+01 0.219E+03 -.353E+02 -.172E+00 0.130E+01 0.145E+01 -.360E-03 0.797E-03 -.130E-02
0.263E+01 -.189E+03 0.133E+01 -.230E+01 0.189E+03 -.159E+01 -.366E+00 -.523E-01 0.271E+00 -.532E-03 0.754E-03 0.653E-03
-.197E+01 -.186E+03 -.297E+01 0.179E+01 0.186E+03 0.275E+01 0.271E+00 -.656E+00 0.264E+00 -.380E-04 -.132E-03 0.117E-03
0.101E+01 -.981E+02 0.103E+01 -.100E+01 0.980E+02 -.828E+00 -.789E-01 0.111E+00 -.211E+00 0.218E-03 -.303E-03 0.175E-03
0.269E+01 0.178E+03 0.506E+02 -.265E+01 -.177E+03 -.522E+02 -.242E-01 -.154E+01 0.164E+01 -.865E-04 0.173E-02 0.202E-03
0.939E+00 -.976E+02 -.927E+00 -.745E+00 0.977E+02 0.681E+00 -.227E+00 -.248E+00 0.180E+00 -.495E-03 -.662E-03 -.116E-03
0.234E+01 0.177E+03 -.510E+02 -.232E+01 -.176E+03 0.526E+02 -.222E-01 -.142E+01 -.165E+01 0.807E-04 0.186E-02 -.462E-04
-.575E+02 -.564E+03 -.410E+02 0.942E+02 0.572E+03 0.478E+02 -.369E+02 -.760E+01 -.680E+01 0.432E-02 0.292E-02 -.206E-02
-.261E+02 0.606E+03 0.517E+02 0.491E+02 -.628E+03 -.587E+02 -.230E+02 0.219E+02 0.688E+01 -.139E-02 0.169E-02 0.215E-02
-.262E+02 0.600E+03 -.508E+02 0.499E+02 -.620E+03 0.574E+02 -.236E+02 0.207E+02 -.655E+01 -.988E-03 0.304E-02 -.348E-02
-.255E+02 0.603E+03 0.514E+02 0.492E+02 -.624E+03 -.582E+02 -.236E+02 0.211E+02 0.666E+01 -.247E-02 0.149E-02 0.227E-02
-.254E+02 0.598E+03 -.514E+02 0.488E+02 -.619E+03 0.579E+02 -.233E+02 0.208E+02 -.639E+01 -.173E-02 0.740E-03 -.278E-02
-.442E+01 -.586E+03 0.675E+02 0.242E+02 0.601E+03 -.101E+03 -.198E+02 -.149E+02 0.333E+02 0.168E-01 -.474E-02 0.649E-02
-.210E+02 -.177E+03 -.268E+02 0.228E+02 0.174E+03 0.273E+02 -.170E+01 0.298E+01 -.447E+00 -.523E-03 0.702E-02 -.785E-03
0.407E+02 0.102E+03 -.320E+02 -.460E+02 -.103E+03 0.368E+02 0.525E+01 0.526E+00 -.479E+01 0.435E-04 0.624E-03 0.381E-04
0.415E+02 0.104E+03 0.313E+02 -.469E+02 -.105E+03 -.361E+02 0.533E+01 0.742E+00 0.474E+01 0.523E-03 0.659E-03 0.440E-03
0.416E+02 0.104E+03 -.315E+02 -.470E+02 -.104E+03 0.363E+02 0.534E+01 0.666E+00 -.476E+01 0.440E-03 0.639E-03 -.370E-03
0.414E+02 0.103E+03 0.311E+02 -.467E+02 -.103E+03 -.359E+02 0.531E+01 0.668E+00 0.473E+01 0.403E-03 0.621E-03 0.290E-03
0.647E+02 -.132E+03 -.217E+02 -.714E+02 0.136E+03 0.235E+02 0.684E+01 -.411E+01 -.168E+01 -.233E-02 0.266E-02 0.451E-03
0.610E+02 -.130E+03 -.411E+02 -.667E+02 0.134E+03 0.452E+02 0.570E+01 -.430E+01 -.415E+01 0.886E-04 0.101E-02 0.541E-03
0.219E+00 -.961E+02 0.136E+02 -.312E+00 0.982E+02 -.156E+02 0.162E+00 -.199E+01 0.211E+01 0.429E-03 0.140E-02 0.639E-04
-----------------------------------------------------------------------------------------------
0.117E+03 -.493E+02 -.252E+02 0.293E-13 0.270E-12 -.355E-13 -.117E+03 0.493E+02 0.252E+02 0.134E-01 0.383E-01 0.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26875 6.17275 1.94938 -0.045961 -0.006449 0.002029
1.24822 8.09424 0.60146 -0.018166 0.065714 -0.020264
3.18154 6.20387 3.33931 0.006475 0.028989 0.002493
3.17081 8.15356 4.67240 0.021711 0.072112 -0.004565
1.14804 13.85152 1.93960 0.084491 -0.030249 -0.078154
3.02938 14.05253 3.39393 -0.154185 -0.133231 -0.127588
1.17930 11.90540 0.64209 0.052454 0.107574 -0.015634
3.07312 12.05972 4.67506 0.019227 -0.022146 0.053722
1.22844 9.98770 1.97790 0.030827 0.128772 -0.040043
1.30389 4.20337 0.62686 -0.030538 -0.052752 0.020558
3.15100 10.10534 3.31679 -0.018285 0.043044 0.023402
3.21512 4.22226 4.66186 -0.000458 -0.058512 -0.008774
5.09486 6.18950 1.95134 0.019588 0.034782 -0.016172
5.08194 8.13589 0.62084 -0.012472 0.017065 -0.014239
7.01334 6.20327 3.33676 -0.032863 0.029563 0.021371
6.99034 8.15611 4.66491 -0.051293 -0.045227 0.028080
4.93313 13.83876 1.98658 0.052105 0.053754 -0.062591
6.89149 13.95541 3.29250 0.095249 0.180125 -0.027563
5.03312 11.99871 0.54204 -0.031440 0.091950 0.016247
6.96273 12.02979 4.65574 0.089688 0.000546 0.040846
5.06455 10.09053 1.94587 -0.076233 0.001727 -0.013759
5.13041 4.21583 0.62191 0.014405 -0.024217 0.026993
6.97409 10.09930 3.31985 -0.034085 -0.127338 -0.066759
7.04994 4.22657 4.66712 -0.006479 -0.037504 -0.051369
7.04717 15.41915 4.11791 -0.194597 -0.035316 0.024554
1.37110 2.89068 1.69467 0.076386 0.010988 -0.080495
3.29155 2.91824 3.58384 0.072282 0.017476 0.074341
5.20985 2.90850 1.69722 0.054914 0.022614 -0.108254
7.12358 2.92955 3.57998 0.074809 0.002030 0.103009
3.65376 16.76205 1.84417 0.030027 0.094113 -0.018863
3.93667 15.52652 2.27897 0.101355 -0.358524 0.071302
0.62004 2.84734 2.35905 -0.067967 -0.044033 0.048105
2.53441 2.84483 2.93122 -0.077717 -0.025384 -0.067682
4.45305 2.84567 2.35113 -0.079054 -0.029619 0.072655
6.36627 2.86604 2.92563 -0.071962 -0.031825 -0.066627
6.21414 15.88877 4.30715 0.091363 -0.074759 0.075000
2.97790 17.25035 2.35067 -0.053322 -0.014021 0.026776
1.09455 14.90984 0.86948 0.069718 0.148168 0.157911
-----------------------------------------------------------------------------------
total drift: 0.007187 0.038369 0.021800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4382332881 eV
energy without entropy= -205.4418570173 energy(sigma->0) = -205.43944120
d Force = 0.1299533E-01[ 0.591E-02, 0.201E-01] d Energy = 0.1305779E-01-0.625E-04
d Force = 0.3056772E+01[ 0.305E+01, 0.306E+01] d Ewald = 0.3056860E+01-0.887E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013058 1 .order -0.012995 -0.020083 -0.005907
(g-gl).g = 0.413E-01 g.g = 0.451E-01 gl.gl = 0.808E-01
g(Force) = 0.451E-01 g(Stress)= 0.000E+00 ortho =-0.104E-03
gamma = 0.51121
trial = 0.44535
opt step = 0.62431 (harmonic = 0.63094) maximal distance =0.01789501
next E = -205.439424 (d E = -0.01425)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2627091E-03 (-0.3094727E-01)
number of electron 142.0000046 magnetization
augmentation part -1.4391838 magnetization
free energy = -0.205438495648E+03 energy without entropy= -0.205442141697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1057674E-02 (-0.1192584E-02)
number of electron 142.0000046 magnetization
augmentation part -1.4383717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
0.8056
free energy = -0.205439553322E+03 energy without entropy= -0.205443195913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7336506E-04 (-0.3312932E-04)
number of electron 142.0000046 magnetization
augmentation part -1.4379706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
1.2342 1.2342
free energy = -0.205439479957E+03 energy without entropy= -0.205443122985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3820704E-04 (-0.1704553E-04)
number of electron 142.0000046 magnetization
augmentation part -1.4385104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
1.9020 1.0267 0.8226
free energy = -0.205439441750E+03 energy without entropy= -0.205443085008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7015260E-06 (-0.4945249E-05)
number of electron 142.0000046 magnetization
augmentation part -1.4385104 magnetization
free energy = -0.205439442452E+03 energy without entropy= -0.205443084221E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3447 2 -88.3470 3 -88.3733 4 -88.3891 5 -88.1416
6 -88.1225 7 -88.1613 8 -88.4988 9 -88.2715 10 -88.7509
11 -88.3763 12 -88.7739 13 -88.3477 14 -88.3585 15 -88.3553
16 -88.3752 17 -88.0516 18 -88.7543 19 -88.3325 20 -88.1772
21 -88.3666 22 -88.7618 23 -88.3452 24 -88.7605 25 -75.6229
26 -75.5891 27 -75.6243 28 -75.6180 29 -75.6065 30 -77.0814
31 -33.1084 32 -38.9465 33 -38.9889 34 -38.9873 35 -38.9658
36 -39.8079 37 -40.8214 38 -35.6909
E-fermi : 0.8494 XC(G=0): -5.6882 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5807 2.00000
2 -20.3629 2.00000
3 -19.8811 2.00000
4 -19.8272 2.00000
5 -19.8211 2.00000
6 -19.3175 2.00000
7 -11.0215 2.00000
8 -10.5577 2.00000
9 -10.0194 2.00000
10 -9.6706 2.00000
11 -9.0838 2.00000
12 -9.0228 2.00000
13 -8.9874 2.00000
14 -8.7724 2.00000
15 -8.6255 2.00000
16 -8.3990 2.00000
17 -8.2525 2.00000
18 -8.1012 2.00000
19 -7.7821 2.00000
20 -7.7644 2.00000
21 -7.4373 2.00000
22 -7.2969 2.00000
23 -6.9461 2.00000
24 -6.7526 2.00000
25 -6.4385 2.00000
26 -6.2560 2.00000
27 -6.2368 2.00000
28 -5.9999 2.00000
29 -5.7115 2.00000
30 -5.5785 2.00000
31 -5.2999 2.00000
32 -5.2540 2.00000
33 -4.9739 2.00000
34 -4.9433 2.00000
35 -4.5693 2.00000
36 -4.4981 2.00000
37 -4.2200 2.00000
38 -3.8396 2.00000
39 -3.6630 2.00000
40 -3.6520 2.00000
41 -3.6430 2.00000
42 -3.5326 2.00000
43 -3.3322 2.00000
44 -3.2290 2.00000
45 -3.2117 2.00000
46 -3.0559 2.00000
47 -3.0461 2.00000
48 -2.8147 2.00000
49 -2.7555 2.00000
50 -2.7276 2.00000
51 -2.5978 2.00000
52 -2.3682 2.00000
53 -2.3093 2.00000
54 -2.2066 2.00000
55 -2.0340 2.00000
56 -1.8784 2.00000
57 -1.8635 2.00000
58 -1.6483 2.00000
59 -1.6174 2.00000
60 -1.4321 2.00000
61 -1.3505 2.00000
62 -1.1995 2.00000
63 -0.9755 2.00000
64 -0.9231 2.00000
65 -0.7830 2.00000
66 -0.6238 2.00000
67 -0.0997 2.00000
68 -0.0885 2.00000
69 0.3368 2.00174
70 0.4967 2.03174
71 0.6948 1.96566
72 1.3877 -0.00094
73 1.7100 -0.00000
74 1.7924 -0.00000
75 1.8369 -0.00000
76 1.9173 -0.00000
77 2.0743 -0.00000
78 2.1989 -0.00000
79 2.3701 -0.00000
80 2.5133 -0.00000
81 2.8203 -0.00000
82 2.9228 -0.00000
83 2.9584 -0.00000
84 3.1163 -0.00000
85 3.2225 -0.00000
86 3.5578 -0.00000
87 3.5853 -0.00000
88 3.6032 -0.00000
89 3.6411 -0.00000
90 3.7362 -0.00000
91 3.8895 -0.00000
92 4.0257 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.5804 2.00000
2 -20.2099 2.00000
3 -20.1965 2.00000
4 -19.8809 2.00000
5 -19.4701 2.00000
6 -19.4511 2.00000
7 -10.5022 2.00000
8 -10.4803 2.00000
9 -10.1632 2.00000
10 -9.9803 2.00000
11 -9.7655 2.00000
12 -9.3589 2.00000
13 -9.3313 2.00000
14 -8.7017 2.00000
15 -8.6584 2.00000
16 -8.0196 2.00000
17 -8.0019 2.00000
18 -7.9485 2.00000
19 -7.8325 2.00000
20 -7.3590 2.00000
21 -7.1825 2.00000
22 -7.0961 2.00000
23 -6.9101 2.00000
24 -6.7153 2.00000
25 -6.5535 2.00000
26 -6.3462 2.00000
27 -6.1431 2.00000
28 -6.1264 2.00000
29 -5.8334 2.00000
30 -5.5772 2.00000
31 -5.4641 2.00000
32 -5.0288 2.00000
33 -4.7375 2.00000
34 -4.6669 2.00000
35 -4.2472 2.00000
36 -4.0367 2.00000
37 -4.0190 2.00000
38 -3.8809 2.00000
39 -3.7478 2.00000
40 -3.5383 2.00000
41 -3.5300 2.00000
42 -3.4459 2.00000
43 -3.4417 2.00000
44 -3.3477 2.00000
45 -3.3004 2.00000
46 -3.1144 2.00000
47 -3.0178 2.00000
48 -2.8116 2.00000
49 -2.6938 2.00000
50 -2.6644 2.00000
51 -2.6353 2.00000
52 -2.4968 2.00000
53 -2.4054 2.00000
54 -2.3840 2.00000
55 -2.2857 2.00000
56 -2.0038 2.00000
57 -1.9347 2.00000
58 -1.7783 2.00000
59 -1.7607 2.00000
60 -1.7041 2.00000
61 -1.4914 2.00000
62 -1.3765 2.00000
63 -1.3247 2.00000
64 -1.2967 2.00000
65 -1.0574 2.00000
66 -0.8666 2.00000
67 -0.8061 2.00000
68 -0.7228 2.00000
69 -0.4292 2.00000
70 -0.1766 2.00000
71 0.0148 2.00000
72 1.8213 -0.00000
73 1.8824 -0.00000
74 2.0947 -0.00000
75 2.1369 -0.00000
76 2.4186 -0.00000
77 2.6157 -0.00000
78 2.7177 -0.00000
79 2.8277 -0.00000
80 2.9897 -0.00000
81 3.3330 -0.00000
82 3.5287 -0.00000
83 3.5940 -0.00000
84 3.6538 -0.00000
85 3.6903 -0.00000
86 3.8305 -0.00000
87 3.9053 -0.00000
88 3.9974 -0.00000
89 4.1339 -0.00000
90 4.2092 -0.00000
91 4.2933 -0.00000
92 4.3503 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.5804 2.00000
2 -20.3322 2.00000
3 -19.8802 2.00000
4 -19.8253 2.00000
5 -19.8192 2.00000
6 -19.3600 2.00000
7 -10.5576 2.00000
8 -10.1996 2.00000
9 -9.8550 2.00000
10 -9.4726 2.00000
11 -9.2007 2.00000
12 -9.0097 2.00000
13 -8.9259 2.00000
14 -8.8878 2.00000
15 -8.8757 2.00000
16 -8.7380 2.00000
17 -8.5957 2.00000
18 -8.3661 2.00000
19 -8.0139 2.00000
20 -7.9765 2.00000
21 -7.6804 2.00000
22 -7.2221 2.00000
23 -6.9799 2.00000
24 -6.8453 2.00000
25 -6.5089 2.00000
26 -6.2775 2.00000
27 -5.9859 2.00000
28 -5.9257 2.00000
29 -5.7633 2.00000
30 -5.5007 2.00000
31 -5.4852 2.00000
32 -5.4369 2.00000
33 -5.3815 2.00000
34 -4.9753 2.00000
35 -4.6375 2.00000
36 -4.5486 2.00000
37 -4.2689 2.00000
38 -4.1986 2.00000
39 -4.1867 2.00000
40 -3.9324 2.00000
41 -3.7313 2.00000
42 -3.4702 2.00000
43 -3.4377 2.00000
44 -3.3662 2.00000
45 -3.1829 2.00000
46 -3.1471 2.00000
47 -3.0062 2.00000
48 -2.8367 2.00000
49 -2.6105 2.00000
50 -2.4978 2.00000
51 -2.4009 2.00000
52 -2.1858 2.00000
53 -2.0181 2.00000
54 -1.8461 2.00000
55 -1.5847 2.00000
56 -1.5560 2.00000
57 -1.4587 2.00000
58 -1.4226 2.00000
59 -1.2392 2.00000
60 -1.1593 2.00000
61 -1.0331 2.00000
62 -0.8982 2.00000
63 -0.8340 2.00000
64 -0.7266 2.00000
65 -0.5468 2.00000
66 -0.4660 2.00000
67 -0.3469 2.00000
68 -0.2998 2.00000
69 -0.1692 2.00000
70 0.0321 2.00000
71 0.2975 2.00067
72 1.5119 -0.00003
73 1.9206 -0.00000
74 2.3755 -0.00000
75 2.5151 -0.00000
76 2.6172 -0.00000
77 2.6468 -0.00000
78 2.7025 -0.00000
79 2.7992 -0.00000
80 2.8652 -0.00000
81 2.9688 -0.00000
82 3.0860 -0.00000
83 3.1696 -0.00000
84 3.3674 -0.00000
85 3.5010 -0.00000
86 3.5724 -0.00000
87 3.8140 -0.00000
88 3.9134 -0.00000
89 3.9422 -0.00000
90 4.0433 -0.00000
91 4.1513 -0.00000
92 4.3036 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.5801 2.00000
2 -20.1863 2.00000
3 -20.1728 2.00000
4 -19.8800 2.00000
5 -19.4973 2.00000
6 -19.4784 2.00000
7 -10.1396 2.00000
8 -10.0369 2.00000
9 -9.9192 2.00000
10 -9.6103 2.00000
11 -9.5460 2.00000
12 -9.1671 2.00000
13 -9.1407 2.00000
14 -8.8544 2.00000
15 -8.8239 2.00000
16 -8.6118 2.00000
17 -8.5876 2.00000
18 -8.5130 2.00000
19 -8.4917 2.00000
20 -8.0572 2.00000
21 -8.0508 2.00000
22 -7.3869 2.00000
23 -6.8947 2.00000
24 -6.8782 2.00000
25 -6.1170 2.00000
26 -5.7683 2.00000
27 -5.6884 2.00000
28 -5.5216 2.00000
29 -5.4130 2.00000
30 -5.2405 2.00000
31 -5.1582 2.00000
32 -5.0390 2.00000
33 -4.9382 2.00000
34 -4.7295 2.00000
35 -4.5490 2.00000
36 -4.4139 2.00000
37 -4.1882 2.00000
38 -4.0651 2.00000
39 -3.8492 2.00000
40 -3.8268 2.00000
41 -3.7637 2.00000
42 -3.7137 2.00000
43 -3.6337 2.00000
44 -3.4432 2.00000
45 -3.2065 2.00000
46 -3.0817 2.00000
47 -3.0584 2.00000
48 -2.9601 2.00000
49 -2.8525 2.00000
50 -2.7515 2.00000
51 -2.6516 2.00000
52 -2.5154 2.00000
53 -2.4767 2.00000
54 -2.2593 2.00000
55 -2.2041 2.00000
56 -2.0506 2.00000
57 -1.9482 2.00000
58 -1.7398 2.00000
59 -1.5390 2.00000
60 -1.4262 2.00000
61 -1.2712 2.00000
62 -1.2125 2.00000
63 -1.0684 2.00000
64 -0.9520 2.00000
65 -0.8578 2.00000
66 -0.7926 2.00000
67 -0.5948 2.00000
68 -0.4448 2.00000
69 -0.3293 2.00000
70 -0.1426 2.00000
71 0.2607 2.00025
72 2.2907 -0.00000
73 2.4344 -0.00000
74 2.7162 -0.00000
75 2.7603 -0.00000
76 2.8747 -0.00000
77 2.9299 -0.00000
78 2.9734 -0.00000
79 3.1949 -0.00000
80 3.2581 -0.00000
81 3.4438 -0.00000
82 3.5684 -0.00000
83 3.7271 -0.00000
84 3.8521 -0.00000
85 3.9960 -0.00000
86 4.0952 -0.00000
87 4.1570 -0.00000
88 4.2517 -0.00000
89 4.2993 -0.00000
90 4.3860 -0.00000
91 4.5349 -0.00000
92 4.5719 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.018 26.537 0.001 0.001 0.000 0.001 0.002 0.000
26.537 37.033 0.001 0.002 0.000 0.002 0.003 0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.001 0.000
0.001 0.002 -0.000 4.270 0.000 -0.001 7.961 0.000
0.000 0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.001 0.002 7.961 -0.001 0.000 14.854 -0.001 0.000
0.002 0.003 -0.001 7.961 0.000 -0.001 14.853 0.000
0.000 0.000 0.000 0.000 7.961 0.000 0.000 14.853
total augmentation occupancy for first ion, spin component: 1
5.657 -2.134 0.020 0.002 0.007 -0.006 0.002 -0.003
-2.134 0.917 -0.023 -0.015 -0.003 0.006 0.002 0.001
0.020 -0.023 3.025 0.006 -0.011 -0.680 0.000 0.004
0.002 -0.015 0.006 2.952 0.000 0.000 -0.667 -0.000
0.007 -0.003 -0.011 0.000 2.937 0.004 -0.000 -0.655
-0.006 0.006 -0.680 0.000 0.004 0.161 -0.000 -0.001
0.002 0.002 0.000 -0.667 -0.000 -0.000 0.159 0.000
-0.003 0.001 0.004 -0.000 -0.655 -0.001 0.000 0.155
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12037.54027-14568.80611 12000.61253 -131.37081 18.29670 -22.78542
Hartree 13469.24531-12332.40915 13377.07147 -39.81570 -6.07237 8.10487
E(xc) -516.40401 -516.84782 -516.26475 -0.41790 0.10349 -0.19998
Local -27268.30192 25128.83663-27145.00374 152.03932 -2.17418 5.96374
n-local 757.95129 759.40719 755.46391 -0.94297 -0.41867 0.69451
augment -99.19236 -96.80980 -97.25781 1.13954 -0.63322 0.65556
Kinetic 1572.74390 1571.03740 1571.54878 20.62740 -7.98869 6.85819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0171510 -4.1569970 -2.3949499 1.2588710 1.1130620 -0.7085307
in kB 7.6437018 -6.3332447 -3.6487406 1.9179082 1.6957660 -1.0794567
external PRESSURE = -0.7794278 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.938E-01 0.794E+02 0.231E+01 -.654E-01 -.797E+02 -.276E+01 -.726E-01 0.272E+00 0.456E+00 -.249E-03 0.494E-03 -.150E-03
-.246E+00 -.403E+01 0.806E+00 0.278E+00 0.436E+01 -.721E+00 -.393E-01 -.265E+00 -.975E-01 -.397E-03 0.304E-03 -.109E-03
0.675E-01 0.768E+02 -.330E+01 0.174E-01 -.772E+02 0.352E+01 -.758E-01 0.369E+00 -.205E+00 0.130E-03 0.750E-03 -.338E-04
-.521E+00 -.934E+01 0.160E+01 0.577E+00 0.928E+01 -.113E+01 -.426E-01 0.119E+00 -.480E+00 0.614E-03 0.809E-03 0.698E-04
-.452E+01 -.280E+03 0.771E+01 0.307E+01 0.280E+03 -.907E+01 0.153E+01 -.550E+00 0.126E+01 0.952E-03 0.347E-02 0.791E-04
0.189E+02 -.281E+03 -.428E+02 -.184E+02 0.282E+03 0.404E+02 -.729E+00 -.136E+01 0.227E+01 -.808E-03 0.304E-02 0.227E-03
-.246E+01 -.184E+03 0.457E+00 0.258E+01 0.184E+03 -.191E+00 -.715E-01 -.547E+00 -.273E+00 0.729E-03 0.773E-03 0.558E-04
0.121E+01 -.197E+03 0.102E+01 -.158E+01 0.196E+03 0.308E+00 0.382E+00 0.116E+01 -.127E+01 0.874E-04 0.842E-03 -.381E-03
-.143E+01 -.914E+02 -.338E+00 0.138E+01 0.918E+02 0.207E+00 0.838E-01 -.290E+00 0.767E-01 -.124E-04 0.231E-03 0.132E-03
0.174E+01 0.179E+03 0.506E+02 -.175E+01 -.178E+03 -.521E+02 -.238E-01 -.165E+01 0.150E+01 0.344E-04 0.134E-02 0.498E-03
-.110E+01 -.100E+03 -.197E+01 0.923E+00 0.100E+03 0.160E+01 0.156E+00 0.598E-01 0.403E+00 0.702E-03 0.691E-03 0.103E-03
0.229E+01 0.177E+03 -.504E+02 -.227E+01 -.176E+03 0.521E+02 -.169E-01 -.145E+01 -.171E+01 -.345E-03 0.224E-02 0.494E-03
0.327E+00 0.779E+02 0.302E+01 -.296E+00 -.782E+02 -.329E+01 -.140E-01 0.294E+00 0.251E+00 0.276E-03 0.135E-02 -.174E-03
0.235E+00 -.685E+01 -.120E+01 -.265E+00 0.700E+01 0.873E+00 0.106E-01 -.141E+00 0.309E+00 0.426E-03 0.805E-03 0.120E-03
0.352E+00 0.769E+02 -.301E+01 -.389E+00 -.773E+02 0.334E+01 0.416E-02 0.333E+00 -.304E+00 -.111E-03 0.124E-02 -.528E-05
0.495E+00 -.832E+01 0.103E+01 -.568E+00 0.835E+01 -.777E+00 0.283E-01 -.724E-01 -.231E+00 -.569E-03 0.534E-03 -.590E-05
-.128E+02 -.254E+03 0.271E+02 0.122E+02 0.256E+03 -.255E+02 0.579E+00 -.167E+01 -.160E+01 -.666E-03 0.249E-02 -.838E-03
0.170E+01 -.220E+03 0.339E+02 -.143E+01 0.219E+03 -.354E+02 -.178E+00 0.123E+01 0.142E+01 0.927E-03 0.731E-02 0.185E-02
0.258E+01 -.189E+03 0.143E+01 -.225E+01 0.189E+03 -.167E+01 -.350E+00 -.857E-01 0.246E+00 -.877E-03 0.426E-03 0.666E-03
-.194E+01 -.186E+03 -.293E+01 0.176E+01 0.186E+03 0.271E+01 0.248E+00 -.659E+00 0.251E+00 -.530E-05 0.158E-03 0.490E-03
0.107E+01 -.981E+02 0.107E+01 -.106E+01 0.980E+02 -.866E+00 -.930E-01 0.120E+00 -.224E+00 0.677E-05 -.175E-04 0.298E-04
0.264E+01 0.178E+03 0.505E+02 -.260E+01 -.177E+03 -.521E+02 -.218E-01 -.155E+01 0.167E+01 -.571E-04 0.277E-02 -.471E-03
0.898E+00 -.974E+02 -.958E+00 -.704E+00 0.976E+02 0.710E+00 -.217E+00 -.237E+00 0.196E+00 -.639E-03 -.590E-03 -.163E-03
0.230E+01 0.177E+03 -.509E+02 -.229E+01 -.176E+03 0.525E+02 -.242E-01 -.144E+01 -.168E+01 0.286E-03 0.229E-02 0.340E-03
-.574E+02 -.565E+03 -.411E+02 0.939E+02 0.572E+03 0.480E+02 -.368E+02 -.774E+01 -.679E+01 0.492E-02 0.127E-01 0.257E-02
-.261E+02 0.606E+03 0.519E+02 0.492E+02 -.628E+03 -.589E+02 -.230E+02 0.219E+02 0.690E+01 -.363E-03 0.256E-02 0.171E-03
-.262E+02 0.600E+03 -.509E+02 0.500E+02 -.620E+03 0.576E+02 -.236E+02 0.207E+02 -.653E+01 -.132E-02 0.343E-02 -.746E-03
-.256E+02 0.602E+03 0.516E+02 0.493E+02 -.624E+03 -.584E+02 -.236E+02 0.211E+02 0.669E+01 -.984E-03 0.346E-02 0.271E-03
-.254E+02 0.598E+03 -.515E+02 0.489E+02 -.619E+03 0.581E+02 -.234E+02 0.209E+02 -.642E+01 -.530E-04 0.274E-02 -.536E-03
-.469E+01 -.587E+03 0.674E+02 0.246E+02 0.603E+03 -.101E+03 -.200E+02 -.152E+02 0.331E+02 0.115E-01 0.374E-02 -.154E-02
-.211E+02 -.176E+03 -.272E+02 0.229E+02 0.173E+03 0.278E+02 -.164E+01 0.292E+01 -.441E+00 -.139E-02 0.115E-01 -.268E-02
0.408E+02 0.102E+03 -.320E+02 -.461E+02 -.103E+03 0.369E+02 0.527E+01 0.527E+00 -.480E+01 0.783E-03 0.583E-03 -.647E-03
0.416E+02 0.104E+03 0.313E+02 -.471E+02 -.105E+03 -.362E+02 0.535E+01 0.746E+00 0.475E+01 -.444E-03 0.516E-03 -.320E-03
0.417E+02 0.104E+03 -.316E+02 -.471E+02 -.104E+03 0.364E+02 0.536E+01 0.665E+00 -.477E+01 -.269E-03 0.545E-03 0.129E-03
0.414E+02 0.103E+03 0.312E+02 -.469E+02 -.103E+03 -.360E+02 0.533E+01 0.666E+00 0.475E+01 0.268E-03 0.579E-03 0.160E-03
0.644E+02 -.132E+03 -.218E+02 -.710E+02 0.135E+03 0.235E+02 0.677E+01 -.405E+01 -.167E+01 0.253E-02 0.758E-03 -.368E-03
0.614E+02 -.129E+03 -.406E+02 -.672E+02 0.134E+03 0.447E+02 0.573E+01 -.426E+01 -.410E+01 0.178E-02 0.389E-04 -.101E-02
0.201E+00 -.961E+02 0.136E+02 -.288E+00 0.982E+02 -.155E+02 0.156E+00 -.199E+01 0.210E+01 0.606E-04 0.139E-02 -.353E-03
-----------------------------------------------------------------------------------------------
0.117E+03 -.489E+02 -.250E+02 0.101E-12 -.114E-12 0.000E+00 -.117E+03 0.488E+02 0.250E+02 0.174E-01 0.782E-01 -.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26833 6.17238 1.94906 -0.044336 0.002607 0.004551
1.24752 8.09488 0.60122 -0.008314 0.067568 -0.013337
3.18122 6.20338 3.33922 0.009254 0.038565 0.005936
3.17102 8.15442 4.67245 0.014651 0.067085 -0.012370
1.14715 13.85117 1.93903 0.078365 -0.000358 -0.101847
3.02797 14.05062 3.39032 -0.139214 -0.124733 -0.122431
1.17949 11.90676 0.64048 0.053628 0.093317 -0.007972
3.07422 12.06098 4.67486 0.008951 -0.024872 0.055976
1.22791 9.98921 1.97830 0.032372 0.123312 -0.053762
1.30376 4.20305 0.62693 -0.029994 -0.067524 0.032147
3.15071 10.10674 3.31684 -0.017669 0.035349 0.027305
3.21489 4.22189 4.66234 0.002440 -0.070263 -0.027248
5.09474 6.19002 1.95080 0.017710 0.029965 -0.011628
5.08182 8.13738 0.62129 -0.018654 0.008025 -0.015840
7.01301 6.20329 3.33675 -0.032982 0.023806 0.024262
6.98943 8.15607 4.66523 -0.044853 -0.047916 0.023514
4.93384 13.83774 1.98613 0.037538 0.097424 -0.038776
6.89156 13.95614 3.29293 0.093808 0.128134 -0.048184
5.03321 12.00052 0.54255 -0.015793 0.071673 -0.000198
6.96321 12.02866 4.65506 0.076501 0.005497 0.032427
5.06398 10.09158 1.94589 -0.084802 0.006357 -0.020560
5.13030 4.21554 0.62162 0.016172 -0.037223 0.042822
6.97274 10.09759 3.31855 -0.023794 -0.113344 -0.052391
7.05013 4.22594 4.66746 -0.011583 -0.047518 -0.071754
7.04841 15.41824 4.11764 -0.315808 0.066976 0.070800
1.37084 2.88978 1.69508 0.099633 0.026161 -0.113349
3.29150 2.91807 3.58295 0.089897 0.031701 0.111014
5.20923 2.90771 1.69760 0.080417 0.042714 -0.144510
7.12313 2.92850 3.57941 0.102495 0.021029 0.142544
3.65874 16.76068 1.84784 -0.051798 0.295896 -0.066150
3.93765 15.52894 2.28067 0.159092 -0.580965 0.127067
0.62035 2.84655 2.35882 -0.090895 -0.045499 0.067483
2.53451 2.84450 2.93137 -0.096852 -0.027026 -0.083960
4.45324 2.84525 2.35115 -0.102481 -0.030486 0.091436
6.36659 2.86561 2.92560 -0.097424 -0.033873 -0.085940
6.21213 15.88770 4.30882 0.212111 -0.139051 0.050531
2.97661 17.24696 2.34946 -0.026367 -0.016419 0.007321
1.09646 14.91497 0.87149 0.068577 0.123911 0.175071
-----------------------------------------------------------------------------------
total drift: -0.002339 0.037581 0.006640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4394424518 eV
energy without entropy= -205.4430842213 energy(sigma->0) = -205.44065637
d Force = 0.1180805E-02[-0.122E-04, 0.237E-02] d Energy = 0.1209164E-02-0.284E-04
d Force = 0.1226777E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.1226784E+01-0.697E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9713691E-02 (-0.7067380E-01)
number of electron 142.0000054 magnetization
augmentation part -1.4395433 magnetization
free energy = -0.205449155442E+03 energy without entropy= -0.205452874555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1733497E-02 (-0.1957717E-02)
number of electron 142.0000053 magnetization
augmentation part -1.4395769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
0.8600
free energy = -0.205450888939E+03 energy without entropy= -0.205454612514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.9252028E-04 (-0.4651019E-04)
number of electron 142.0000054 magnetization
augmentation part -1.4388398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
1.0920 1.6867
free energy = -0.205450796418E+03 energy without entropy= -0.205454526035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2331870E-04 (-0.2677891E-04)
number of electron 142.0000054 magnetization
augmentation part -1.4394505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.0631 0.9527 0.9527
free energy = -0.205450773100E+03 energy without entropy= -0.205454502402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3494639E-05 (-0.7115739E-05)
number of electron 142.0000054 magnetization
augmentation part -1.4394505 magnetization
free energy = -0.205450776594E+03 energy without entropy= -0.205454502211E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3457 2 -88.3485 3 -88.3724 4 -88.3884 5 -88.1431
6 -88.1189 7 -88.1626 8 -88.4988 9 -88.2741 10 -88.7515
11 -88.3770 12 -88.7734 13 -88.3480 14 -88.3597 15 -88.3551
16 -88.3758 17 -88.0490 18 -88.7557 19 -88.3345 20 -88.1759
21 -88.3684 22 -88.7606 23 -88.3450 24 -88.7596 25 -75.6409
26 -75.5939 27 -75.6279 28 -75.6194 29 -75.6091 30 -77.0666
31 -33.0985 32 -38.9338 33 -38.9723 34 -38.9664 35 -38.9484
36 -39.8382 37 -40.8059 38 -35.6842
E-fermi : 0.8463 XC(G=0): -5.6813 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5583 2.00000
2 -20.3593 2.00000
3 -19.9122 2.00000
4 -19.8238 2.00000
5 -19.8179 2.00000
6 -19.3148 2.00000
7 -11.0217 2.00000
8 -10.5580 2.00000
9 -10.0127 2.00000
10 -9.6572 2.00000
11 -9.0820 2.00000
12 -9.0239 2.00000
13 -8.9863 2.00000
14 -8.7738 2.00000
15 -8.6256 2.00000
16 -8.4025 2.00000
17 -8.2560 2.00000
18 -8.1035 2.00000
19 -7.7751 2.00000
20 -7.7682 2.00000
21 -7.4400 2.00000
22 -7.3007 2.00000
23 -6.9509 2.00000
24 -6.7499 2.00000
25 -6.4420 2.00000
26 -6.2564 2.00000
27 -6.2361 2.00000
28 -6.0005 2.00000
29 -5.7106 2.00000
30 -5.5811 2.00000
31 -5.2986 2.00000
32 -5.2521 2.00000
33 -4.9761 2.00000
34 -4.9425 2.00000
35 -4.5617 2.00000
36 -4.4927 2.00000
37 -4.2220 2.00000
38 -3.8489 2.00000
39 -3.6673 2.00000
40 -3.6550 2.00000
41 -3.6456 2.00000
42 -3.5406 2.00000
43 -3.3359 2.00000
44 -3.2303 2.00000
45 -3.2125 2.00000
46 -3.0599 2.00000
47 -3.0491 2.00000
48 -2.8159 2.00000
49 -2.7566 2.00000
50 -2.7307 2.00000
51 -2.5998 2.00000
52 -2.3668 2.00000
53 -2.3090 2.00000
54 -2.2097 2.00000
55 -2.0382 2.00000
56 -1.8795 2.00000
57 -1.8650 2.00000
58 -1.6464 2.00000
59 -1.6219 2.00000
60 -1.4329 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 51.43467 51.43467 51.43467
Ewald 12034.98371-14565.17822 11995.47863 -131.06042 19.28934 -22.94157
Hartree 13465.04703-12327.98870 13372.43449 -39.81441 -5.86064 8.09174
E(xc) -516.39638 -516.84871 -516.26447 -0.41525 0.09530 -0.20728
Local -27261.31921 25120.55012-27135.45483 151.76899 -3.38079 6.02278
n-local 758.08421 759.47137 755.50191 -0.94889 -0.26618 0.81554
augment -99.21372 -96.79923 -97.24939 1.14053 -0.63565 0.65326
Kinetic 1572.38136 1571.13670 1571.69907 20.55492 -7.92902 6.94909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.0016749 -4.2219952 -2.4199220 1.2254576 1.3123509 -0.6164345
in kB 7.6201236 -6.4322704 -3.6867861 1.8670023 1.9993855 -0.9391469
external PRESSURE = -0.8329776 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26711 6.17179 1.94858 -0.035813 0.021938 0.006029
1.24626 8.09673 0.60065 0.008644 0.066054 -0.000380
3.18080 6.20302 3.33913 0.010361 0.049140 0.011093
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1.14660 13.85059 1.93688 0.047209 0.055980 -0.124527
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1.18042 11.91011 0.63770 0.051370 0.064480 0.001358
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1.22740 9.99317 1.97834 0.031329 0.102566 -0.069131
1.30318 4.20173 0.62741 -0.026565 -0.050052 0.014102
3.15002 10.10949 3.31724 -0.021415 0.019137 0.032249
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7.01207 6.20360 3.33703 -0.030153 0.007907 0.025326
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4.93548 13.83720 1.98494 0.049367 0.112973 -0.014737
6.89280 13.95887 3.29309 0.083633 0.032624 -0.058996
5.03317 12.00439 0.54340 0.021572 0.031052 -0.030782
6.96491 12.02686 4.65431 0.043581 0.011500 0.003005
5.06203 10.09341 1.94568 -0.087635 0.015212 -0.031286
5.13032 4.21463 0.62164 0.017570 -0.018455 0.029693
6.97022 10.09342 3.31578 -0.008307 -0.071100 -0.027621
7.05031 4.22432 4.66717 -0.020348 -0.026685 -0.062785
7.04676 15.41753 4.11802 -0.252977 0.091219 0.087165
1.37157 2.88860 1.69444 0.053422 0.009956 -0.054250
3.29249 2.91816 3.58278 0.037258 0.009266 0.054007
5.20915 2.90690 1.69655 0.034024 0.027050 -0.079174
7.12358 2.92701 3.58015 0.051599 0.002499 0.076827
3.66642 16.76188 1.85318 -0.043933 0.198869 -0.035159
3.94116 15.52614 2.28499 0.121383 -0.472186 0.089418
0.61980 2.84471 2.35921 -0.050178 -0.042889 0.033678
2.53355 2.84363 2.93063 -0.047556 -0.020889 -0.045864
4.45235 2.84420 2.35226 -0.054135 -0.022943 0.048982
6.36597 2.86450 2.92453 -0.049335 -0.029823 -0.045006
6.21128 15.88429 4.31219 0.160735 -0.103820 0.063636
2.97416 17.24114 2.34753 -0.018317 -0.008827 0.013939
1.10045 14.92496 0.87689 0.066635 0.091261 0.187952
-----------------------------------------------------------------------------------
total drift: 0.008075 0.031585 0.008419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4507765942 eV
energy without entropy= -205.4545022114 energy(sigma->0) = -205.45201847
d Force = 0.1129699E-01[ 0.966E-02, 0.129E-01] d Energy = 0.1133414E-01-0.372E-04
d Force = 0.4062580E+01[ 0.407E+01, 0.405E+01] d Ewald = 0.4062581E+01-0.141E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.011334 1 .order -0.011297 -0.012934 -0.009660
(g-gl).g = 0.552E-01 g.g = 0.531E-01 gl.gl = 0.451E-01
g(Force) = 0.531E-01 g(Stress)= 0.000E+00 ortho =-0.679E-04
gamma = 1.22232
trial = 0.24374
opt step = 0.96313 (harmonic = 0.96313) maximal distance =0.03950184
next E = -205.464996 (d E = -0.02555)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2861757E-03 (-0.6145358E+00)
number of electron 142.0000066 magnetization
augmentation part -1.4421003 magnetization
free energy = -0.205450486924E+03 energy without entropy= -0.205454450966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1538491E-01 (-0.1746073E-01)
number of electron 142.0000066 magnetization
augmentation part -1.4427550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
0.8566
free energy = -0.205465871831E+03 energy without entropy= -0.205469849475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.7614755E-03 (-0.3978048E-03)
number of electron 142.0000066 magnetization
augmentation part -1.4405014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
1.0877 1.7191
free energy = -0.205465110356E+03 energy without entropy= -0.205469111632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2817782E-03 (-0.2313573E-03)
number of electron 142.0000066 magnetization
augmentation part -1.4429020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.0956 0.9434 0.9434
free energy = -0.205464828578E+03 energy without entropy= -0.205468830950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4622344E-04 (-0.6494679E-04)
number of electron 142.0000066 magnetization
augmentation part -1.4428432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
2.3771 1.0527 1.0527 0.8455
free energy = -0.205464874801E+03 energy without entropy= -0.205468864934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3323111E-04 (-0.1990508E-04)
number of electron 142.0000066 magnetization
augmentation part -1.4415670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.4151 0.9557 0.9557 1.0867 1.0867
free energy = -0.205464908032E+03 energy without entropy= -0.205468895323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1991164E-04 (-0.1765875E-05)
number of electron 142.0000066 magnetization
augmentation part -1.4416614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3891
2.5979 1.3955 1.3955 0.8506 1.0475 1.0475
free energy = -0.205464927944E+03 energy without entropy= -0.205468914519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3741679E-04 (-0.1925467E-05)
number of electron 142.0000066 magnetization
augmentation part -1.4418703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.6784 1.7318 0.9854 0.9854 1.2422 0.9198 0.9198
free energy = -0.205464965361E+03 energy without entropy= -0.205468950529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1802087E-04 (-0.4003402E-06)
number of electron 142.0000066 magnetization
augmentation part -1.4418467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3582
2.6692 1.9723 1.0985 1.0985 1.1130 1.1130 0.9486 0.8528
free energy = -0.205464983382E+03 energy without entropy= -0.205468968454E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.1991679E-04 (-0.7564090E-06)
number of electron 142.0000066 magnetization
augmentation part -1.4416944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.6789 2.0258 1.2685 1.2685 0.9864 0.9864 0.8831 0.9227 0.9227
free energy = -0.205465003298E+03 energy without entropy= -0.205468988233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1299049E-04 (-0.2130644E-06)
number of electron 142.0000066 magnetization
augmentation part -1.4416919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
2.7071 2.1406 1.8619 1.0500 1.0500 1.1005 1.1005 1.2220 0.8454 0.8454
free energy = -0.205465016289E+03 energy without entropy= -0.205469001350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1520955E-04 (-0.2432474E-06)
number of electron 142.0000066 magnetization
augmentation part -1.4417367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
2.9271 2.5416 1.0815 1.0815 1.6172 1.5049 1.1483 1.1483 0.8551 0.9675
0.9675
free energy = -0.205465031498E+03 energy without entropy= -0.205469016790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7380964E-05 (-0.2248909E-06)
number of electron 142.0000066 magnetization
augmentation part -1.4417367 magnetization
free energy = -0.205465038879E+03 energy without entropy= -0.205469024164E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3531 2 -88.3567 3 -88.3739 4 -88.3906 5 -88.1537
6 -88.1118 7 -88.1716 8 -88.5038 9 -88.2855 10 -88.7586
11 -88.3838 12 -88.7765 13 -88.3538 14 -88.3684 15 -88.3595
16 -88.3826 17 -88.0471 18 -88.7650 19 -88.3458 20 -88.1764
21 -88.3787 22 -88.7618 23 -88.3490 24 -88.7621 25 -75.6912
26 -75.6192 27 -75.6471 28 -75.6309 29 -75.6263 30 -77.0108
31 -33.0727 32 -38.9061 33 -38.9327 34 -38.9137 35 -38.9065
36 -39.9313 37 -40.7389 38 -35.6683
E-fermi : 0.8333 XC(G=0): -5.6819 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4769 2.00000
2 -20.3571 2.00000
3 -20.0052 2.00000
4 -19.8224 2.00000
5 -19.8164 2.00000
6 -19.3150 2.00000
7 -11.0274 2.00000
8 -10.5636 2.00000
9 -9.9981 2.00000
10 -9.6081 2.00000
11 -9.0840 2.00000
12 -9.0272 2.00000
13 -8.9875 2.00000
14 -8.7818 2.00000
15 -8.6321 2.00000
16 -8.4180 2.00000
17 -8.2686 2.00000
18 -8.1167 2.00000
19 -7.7837 2.00000
20 -7.7622 2.00000
21 -7.4515 2.00000
22 -7.3173 2.00000
23 -6.9688 2.00000
24 -6.7464 2.00000
25 -6.4574 2.00000
26 -6.2622 2.00000
27 -6.2401 2.00000
28 -6.0068 2.00000
29 -5.7119 2.00000
30 -5.5923 2.00000
31 -5.3046 2.00000
32 -5.2413 2.00000
33 -4.9872 2.00000
34 -4.9437 2.00000
35 -4.5532 2.00000
36 -4.4592 2.00000
37 -4.2351 2.00000
38 -3.8789 2.00000
39 -3.6891 2.00000
40 -3.6701 2.00000
41 -3.6590 2.00000
42 -3.5690 2.00000
43 -3.3537 2.00000
44 -3.2409 2.00000
45 -3.2213 2.00000
46 -3.0789 2.00000
47 -3.0596 2.00000
48 -2.8245 2.00000
49 -2.7644 2.00000
50 -2.7442 2.00000
51 -2.6105 2.00000
52 -2.3674 2.00000
53 -2.3128 2.00000
54 -2.2235 2.00000
55 -2.0551 2.00000
56 -1.8877 2.00000
57 -1.8740 2.00000
58 -1.6469 2.00000
59 -1.6384 2.00000
60 -1.4391 2.00000
61 -1.3580 2.00000
62 -1.1926 2.00000
63 -0.9821 2.00000
64 -0.9206 2.00000
65 -0.8005 2.00000
66 -0.6311 2.00000
67 -0.1115 2.00000
68 -0.1022 2.00000
69 0.3186 2.00166
70 0.5006 2.04033
71 0.6821 1.95586
72 1.3755 -0.00086
73 1.7016 -0.00000
74 1.7967 -0.00000
75 1.8377 -0.00000
76 1.9104 -0.00000
77 2.0626 -0.00000
78 2.2012 -0.00000
79 2.3615 -0.00000
80 2.5199 -0.00000
81 2.8201 -0.00000
82 2.9069 -0.00000
83 2.9546 -0.00000
84 3.1181 -0.00000
85 3.2200 -0.00000
86 3.5586 -0.00000
87 3.5790 -0.00000
88 3.6032 -0.00000
89 3.6375 -0.00000
90 3.7496 -0.00000
91 3.8804 -0.00000
92 4.0348 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4767 2.00000
2 -20.2009 2.00000
3 -20.1943 2.00000
4 -20.0050 2.00000
5 -19.4634 2.00000
6 -19.4509 2.00000
7 -10.5144 2.00000
8 -10.4804 2.00000
9 -10.1515 2.00000
10 -9.9844 2.00000
11 -9.7101 2.00000
12 -9.3733 2.00000
13 -9.3039 2.00000
14 -8.7008 2.00000
15 -8.6881 2.00000
16 -8.0096 2.00000
17 -8.0051 2.00000
18 -7.9844 2.00000
19 -7.8422 2.00000
20 -7.3726 2.00000
21 -7.1887 2.00000
22 -7.1084 2.00000
23 -6.9277 2.00000
24 -6.7247 2.00000
25 -6.5651 2.00000
26 -6.3542 2.00000
27 -6.1434 2.00000
28 -6.1359 2.00000
29 -5.8324 2.00000
30 -5.5926 2.00000
31 -5.4351 2.00000
32 -5.0339 2.00000
33 -4.7575 2.00000
34 -4.5812 2.00000
35 -4.2617 2.00000
36 -4.0535 2.00000
37 -4.0375 2.00000
38 -3.9145 2.00000
39 -3.7615 2.00000
40 -3.5622 2.00000
41 -3.5436 2.00000
42 -3.4870 2.00000
43 -3.4581 2.00000
44 -3.3550 2.00000
45 -3.3153 2.00000
46 -3.1371 2.00000
47 -3.0363 2.00000
48 -2.8189 2.00000
49 -2.7050 2.00000
50 -2.6772 2.00000
51 -2.6465 2.00000
52 -2.5174 2.00000
53 -2.4255 2.00000
54 -2.3925 2.00000
55 -2.3058 2.00000
56 -2.0171 2.00000
57 -1.9487 2.00000
58 -1.7804 2.00000
59 -1.7637 2.00000
60 -1.7187 2.00000
61 -1.5152 2.00000
62 -1.3888 2.00000
63 -1.3310 2.00000
64 -1.3124 2.00000
65 -1.0563 2.00000
66 -0.8636 2.00000
67 -0.8142 2.00000
68 -0.7208 2.00000
69 -0.4280 2.00000
70 -0.1661 2.00000
71 0.0041 2.00000
72 1.8316 -0.00000
73 1.8804 -0.00000
74 2.0799 -0.00000
75 2.1703 -0.00000
76 2.4118 -0.00000
77 2.5980 -0.00000
78 2.6992 -0.00000
79 2.8281 -0.00000
80 2.9753 -0.00000
81 3.3403 -0.00000
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83 3.5915 -0.00000
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85 3.6926 -0.00000
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88 4.0075 -0.00000
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90 4.2058 -0.00000
91 4.3041 -0.00000
92 4.3502 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4765 2.00000
2 -20.3258 2.00000
3 -20.0043 2.00000
4 -19.8204 2.00000
5 -19.8145 2.00000
6 -19.3582 2.00000
7 -10.5650 2.00000
8 -10.1966 2.00000
9 -9.8081 2.00000
10 -9.4421 2.00000
11 -9.1987 2.00000
12 -9.0141 2.00000
13 -8.9264 2.00000
14 -8.8912 2.00000
15 -8.8726 2.00000
16 -8.7579 2.00000
17 -8.6100 2.00000
18 -8.3871 2.00000
19 -8.0343 2.00000
20 -7.9807 2.00000
21 -7.6910 2.00000
22 -7.2387 2.00000
23 -6.9772 2.00000
24 -6.8606 2.00000
25 -6.5256 2.00000
26 -6.2908 2.00000
27 -5.9941 2.00000
28 -5.9477 2.00000
29 -5.7674 2.00000
30 -5.5012 2.00000
31 -5.4849 2.00000
32 -5.4430 2.00000
33 -5.3389 2.00000
34 -4.9890 2.00000
35 -4.6174 2.00000
36 -4.5156 2.00000
37 -4.2809 2.00000
38 -4.2154 2.00000
39 -4.2007 2.00000
40 -3.9646 2.00000
41 -3.7572 2.00000
42 -3.4881 2.00000
43 -3.4589 2.00000
44 -3.4063 2.00000
45 -3.1976 2.00000
46 -3.1616 2.00000
47 -3.0318 2.00000
48 -2.8564 2.00000
49 -2.6266 2.00000
50 -2.5052 2.00000
51 -2.4174 2.00000
52 -2.1936 2.00000
53 -2.0246 2.00000
54 -1.8503 2.00000
55 -1.6064 2.00000
56 -1.5565 2.00000
57 -1.4705 2.00000
58 -1.4314 2.00000
59 -1.2554 2.00000
60 -1.1639 2.00000
61 -1.0416 2.00000
62 -0.8965 2.00000
63 -0.8444 2.00000
64 -0.7321 2.00000
65 -0.5576 2.00000
66 -0.4743 2.00000
67 -0.3598 2.00000
68 -0.3054 2.00000
69 -0.1953 2.00000
70 0.0377 2.00000
71 0.3027 2.00114
72 1.4802 -0.00005
73 1.9186 -0.00000
74 2.3867 -0.00000
75 2.5121 -0.00000
76 2.6179 -0.00000
77 2.6401 -0.00000
78 2.6952 -0.00000
79 2.7949 -0.00000
80 2.8584 -0.00000
81 2.9654 -0.00000
82 3.0840 -0.00000
83 3.1564 -0.00000
84 3.3618 -0.00000
85 3.4950 -0.00000
86 3.5715 -0.00000
87 3.8086 -0.00000
88 3.9105 -0.00000
89 3.9446 -0.00000
90 4.0318 -0.00000
91 4.1431 -0.00000
92 4.3131 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4762 2.00000
2 -20.1769 2.00000
3 -20.1702 2.00000
4 -20.0041 2.00000
5 -19.4911 2.00000
6 -19.4788 2.00000
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20 -8.0630 2.00000
21 -8.0575 2.00000
22 -7.4519 2.00000
23 -6.8948 2.00000
24 -6.8770 2.00000
25 -6.1238 2.00000
26 -5.7685 2.00000
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29 -5.4063 2.00000
30 -5.2364 2.00000
31 -5.1615 2.00000
32 -5.0444 2.00000
33 -4.9507 2.00000
34 -4.7048 2.00000
35 -4.5126 2.00000
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54 -2.2769 2.00000
55 -2.2176 2.00000
56 -2.0699 2.00000
57 -1.9603 2.00000
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66 -0.7950 2.00000
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69 -0.3360 2.00000
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78 2.9760 -0.00000
79 3.1825 -0.00000
80 3.2555 -0.00000
81 3.4413 -0.00000
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88 4.2521 -0.00000
89 4.2957 -0.00000
90 4.3843 -0.00000
91 4.5493 -0.00000
92 4.5811 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.018 26.537 0.001 0.001 -0.000 0.001 0.002 -0.000
26.537 37.034 0.001 0.001 -0.000 0.002 0.003 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.000 0.000
0.001 0.001 -0.000 4.270 0.000 -0.000 7.961 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.001 0.002 7.961 -0.000 0.000 14.853 -0.001 0.000
0.002 0.003 -0.000 7.961 0.000 -0.001 14.853 0.000
-0.000 -0.000 0.000 0.000 7.961 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.622 -2.114 0.006 0.009 0.004 -0.001 -0.001 -0.002
-2.114 0.908 -0.016 -0.019 -0.001 0.003 0.003 0.001
0.006 -0.016 3.009 0.016 -0.013 -0.676 -0.003 0.005
0.009 -0.019 0.016 2.934 -0.003 -0.003 -0.662 0.001
0.004 -0.001 -0.013 -0.003 2.924 0.005 0.001 -0.650
-0.001 0.003 -0.676 -0.003 0.005 0.160 0.000 -0.001
-0.001 0.003 -0.003 -0.662 0.001 0.000 0.157 -0.000
-0.002 0.001 0.005 0.001 -0.650 -0.001 -0.000 0.154
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12027.37433-14554.61204 11980.40612 -129.98570 22.33291 -23.12780
Hartree 13452.84327-12315.22663 13358.95967 -39.78573 -5.18604 8.10558
E(xc) -516.36631 -516.84253 -516.25621 -0.40673 0.07015 -0.22822
Local -27240.84476 25096.54383-27107.53846 150.84429 -7.12258 5.93224
n-local 758.51142 759.67794 755.68173 -0.98091 0.20224 1.14699
augment -99.27768 -96.76722 -97.22788 1.13921 -0.64372 0.64307
Kinetic 1571.29243 1571.44937 1572.10813 20.29577 -7.76660 7.17544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.9673738 -4.3426155 -2.4322118 1.1202136 1.8863559 -0.3526973
in kB 7.5678654 -6.6160371 -3.7055096 1.7066616 2.8738904 -0.5373394
external PRESSURE = -0.9178938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.120E+00 0.792E+02 0.249E+01 0.152E+00 -.795E+02 -.288E+01 -.465E-01 0.364E+00 0.399E+00 -.288E-04 -.385E-03 0.102E-04
-.593E+00 -.384E+01 0.520E+00 0.636E+00 0.419E+01 -.482E+00 0.153E-01 -.281E+00 0.398E-02 -.152E-04 -.137E-04 -.251E-04
0.269E+00 0.767E+02 -.350E+01 -.172E+00 -.771E+02 0.368E+01 -.826E-01 0.418E+00 -.155E+00 0.355E-04 -.309E-03 -.239E-04
-.984E-01 -.878E+01 0.180E+01 0.156E+00 0.875E+01 -.132E+01 -.111E+00 0.174E-01 -.541E+00 0.823E-04 0.577E-04 0.425E-05
-.333E+01 -.280E+03 0.879E+01 0.211E+01 0.280E+03 -.993E+01 0.118E+01 -.352E+00 0.945E+00 0.181E-03 0.112E-03 0.498E-06
0.190E+02 -.280E+03 -.422E+02 -.185E+02 0.281E+03 0.397E+02 -.490E+00 -.136E+01 0.248E+01 -.167E-03 -.665E-04 -.811E-04
-.238E+01 -.183E+03 0.597E+00 0.243E+01 0.184E+03 -.396E+00 -.110E-01 -.693E+00 -.178E+00 0.136E-03 0.387E-03 -.297E-04
0.977E+00 -.197E+03 0.666E+00 -.136E+01 0.196E+03 0.563E+00 0.369E+00 0.113E+01 -.122E+01 -.441E-04 0.302E-03 0.225E-04
-.150E+01 -.915E+02 -.183E+00 0.140E+01 0.918E+02 0.713E-01 0.127E+00 -.312E+00 0.214E-02 0.408E-04 0.238E-03 0.726E-05
0.196E+01 0.179E+03 0.507E+02 -.196E+01 -.177E+03 -.522E+02 -.997E-02 -.154E+01 0.145E+01 -.737E-05 -.821E-03 0.284E-03
-.682E+00 -.997E+02 -.201E+01 0.539E+00 0.997E+02 0.166E+01 0.117E+00 -.145E-02 0.395E+00 0.716E-04 0.269E-03 0.220E-04
0.268E+01 0.177E+03 -.507E+02 -.262E+01 -.175E+03 0.523E+02 -.432E-01 -.131E+01 -.169E+01 -.256E-04 -.546E-03 -.399E-04
0.574E+00 0.780E+02 0.322E+01 -.546E+00 -.783E+02 -.342E+01 -.436E-01 0.265E+00 0.207E+00 0.269E-04 -.255E-03 -.928E-05
0.546E+00 -.665E+01 -.139E+01 -.590E+00 0.681E+01 0.102E+01 -.261E-01 -.199E+00 0.355E+00 0.108E-04 0.221E-04 0.239E-04
0.166E+00 0.773E+02 -.316E+01 -.214E+00 -.776E+02 0.344E+01 0.269E-01 0.256E+00 -.256E+00 -.409E-04 -.305E-03 -.755E-05
0.670E-01 -.758E+01 0.910E+00 -.145E+00 0.761E+01 -.675E+00 0.949E-01 -.739E-01 -.246E+00 -.880E-04 -.254E-04 -.194E-05
-.131E+02 -.254E+03 0.267E+02 0.125E+02 0.256E+03 -.253E+02 0.691E+00 -.171E+01 -.139E+01 -.179E-03 0.164E-04 -.149E-03
0.970E+00 -.218E+03 0.348E+02 -.744E+00 0.217E+03 -.362E+02 -.183E+00 0.791E+00 0.130E+01 0.285E-03 0.843E-03 0.367E-03
0.187E+01 -.189E+03 0.210E+01 -.154E+01 0.189E+03 -.230E+01 -.199E+00 -.313E+00 0.864E-01 -.164E-03 0.297E-03 0.800E-04
-.151E+01 -.184E+03 -.227E+01 0.142E+01 0.185E+03 0.210E+01 0.402E-01 -.695E+00 0.975E-01 0.876E-04 0.256E-03 0.127E-03
0.128E+01 -.981E+02 0.137E+01 -.124E+01 0.980E+02 -.112E+01 -.135E+00 0.207E+00 -.309E+00 -.514E-04 0.162E-03 -.103E-04
0.262E+01 0.177E+03 0.505E+02 -.258E+01 -.176E+03 -.521E+02 -.184E-01 -.139E+01 0.166E+01 0.840E-05 -.358E-03 -.531E-04
0.647E+00 -.962E+02 -.117E+01 -.455E+00 0.964E+02 0.915E+00 -.155E+00 -.762E-01 0.317E+00 -.724E-04 0.866E-04 -.481E-04
0.235E+01 0.177E+03 -.508E+02 -.235E+01 -.175E+03 0.525E+02 -.439E-01 -.130E+01 -.166E+01 0.398E-04 -.577E-03 -.100E-03
-.586E+02 -.566E+03 -.415E+02 0.953E+02 0.574E+03 0.483E+02 -.368E+02 -.826E+01 -.660E+01 0.118E-02 -.321E-03 0.373E-03
-.256E+02 0.606E+03 0.510E+02 0.483E+02 -.628E+03 -.577E+02 -.228E+02 0.219E+02 0.683E+01 -.215E-04 -.718E-03 0.290E-04
-.257E+02 0.598E+03 -.500E+02 0.491E+02 -.619E+03 0.562E+02 -.235E+02 0.205E+02 -.622E+01 0.641E-04 -.504E-03 -.102E-03
-.252E+02 0.602E+03 0.508E+02 0.483E+02 -.623E+03 -.573E+02 -.231E+02 0.212E+02 0.666E+01 0.578E-05 -.599E-03 -.358E-04
-.248E+02 0.598E+03 -.505E+02 0.477E+02 -.619E+03 0.568E+02 -.230E+02 0.210E+02 -.637E+01 0.170E-03 -.766E-03 -.264E-04
-.794E+01 -.588E+03 0.646E+02 0.299E+02 0.604E+03 -.962E+02 -.220E+02 -.161E+02 0.317E+02 0.111E-02 -.193E-02 0.901E-03
-.190E+02 -.178E+03 -.269E+02 0.205E+02 0.175E+03 0.273E+02 -.153E+01 0.307E+01 -.463E+00 -.905E-04 -.356E-03 -.747E-04
0.402E+02 0.102E+03 -.315E+02 -.453E+02 -.103E+03 0.361E+02 0.513E+01 0.533E+00 -.467E+01 0.252E-03 -.502E-04 -.214E-03
0.410E+02 0.104E+03 0.304E+02 -.461E+02 -.105E+03 -.349E+02 0.520E+01 0.750E+00 0.459E+01 -.528E-04 -.567E-04 -.559E-04
0.405E+02 0.103E+03 -.310E+02 -.456E+02 -.104E+03 0.355E+02 0.516E+01 0.653E+00 -.464E+01 -.103E-03 -.617E-04 0.868E-04
0.406E+02 0.102E+03 0.307E+02 -.457E+02 -.103E+03 -.353E+02 0.516E+01 0.637E+00 0.462E+01 0.131E-03 -.581E-04 0.947E-04
0.651E+02 -.131E+03 -.231E+02 -.720E+02 0.135E+03 0.250E+02 0.692E+01 -.407E+01 -.182E+01 0.684E-03 -.559E-03 -.144E-03
0.647E+02 -.127E+03 -.380E+02 -.707E+02 0.131E+03 0.419E+02 0.605E+01 -.401E+01 -.384E+01 0.143E-03 -.544E-03 -.253E-04
0.161E+00 -.969E+02 0.135E+02 -.218E+00 0.989E+02 -.152E+02 0.117E+00 -.203E+01 0.199E+01 0.182E-04 -.142E-03 -.134E-04
-----------------------------------------------------------------------------------------------
0.118E+03 -.476E+02 -.238E+02 0.611E-15 0.135E-11 -.391E-13 -.118E+03 0.477E+02 0.238E+02 0.361E-02 -.728E-02 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26350 6.17005 1.94716 -0.014537 0.075626 0.010610
1.24254 8.10220 0.59897 0.057526 0.064188 0.041181
3.17956 6.20194 3.33888 0.013804 0.078892 0.024314
3.17308 8.16319 4.67223 -0.054051 -0.007683 -0.052500
1.14496 13.84887 1.93056 -0.036873 0.229510 -0.199105
3.01224 14.03224 3.36086 0.026471 -0.088322 0.021014
1.18319 11.91999 0.62951 0.036808 -0.034475 0.022191
3.08190 12.06809 4.67610 -0.018242 -0.002202 0.005196
1.22589 10.00485 1.97846 0.023939 0.052595 -0.110055
1.30147 4.19782 0.62885 -0.013585 -0.003788 -0.036770
3.14798 10.11761 3.31841 -0.026746 -0.026021 0.049286
3.21347 4.21623 4.66419 0.017686 0.041711 -0.008281
5.09474 6.19485 1.94667 -0.016189 -0.009309 0.014328
5.08022 8.14757 0.62348 -0.070650 -0.041061 -0.017476
7.00929 6.20452 3.33784 -0.021478 -0.039089 0.030652
6.98140 8.15358 4.66840 0.016955 -0.039885 -0.011504
4.94029 13.83561 1.98142 0.093275 0.152431 0.058759
6.89644 13.96693 3.29354 0.042704 -0.260803 -0.110768
5.03305 12.01579 0.54590 0.128089 -0.077147 -0.117794
6.96994 12.02155 4.65211 -0.050853 0.032694 -0.079484
5.05629 10.09880 1.94505 -0.097916 0.050465 -0.059495
5.13036 4.21194 0.62170 0.022155 0.035222 -0.010612
6.96278 10.08109 3.30760 0.036610 0.050654 0.059718
7.05085 4.21954 4.66632 -0.043142 0.042114 -0.034919
7.04190 15.41540 4.11916 -0.087815 0.162597 0.132442
1.37374 2.88511 1.69256 -0.080197 -0.038543 0.115988
3.29540 2.91843 3.58226 -0.113859 -0.056492 -0.110459
5.20890 2.90449 1.69343 -0.094864 -0.019330 0.109929
7.12491 2.92262 3.58232 -0.092223 -0.048396 -0.113655
3.68909 16.76541 1.86893 -0.054510 -0.055644 0.058261
3.95150 15.51788 2.29774 0.017700 -0.149168 -0.022165
0.61816 2.83926 2.36038 0.071895 -0.034970 -0.067038
2.53070 2.84107 2.92844 0.097987 -0.001995 0.064395
4.44974 2.84110 2.35553 0.085165 -0.000474 -0.074158
6.36415 2.86121 2.92140 0.090516 -0.017992 0.073680
6.20876 15.87422 4.32215 0.012392 -0.000686 0.104304
2.96694 17.22394 2.34184 0.035684 -0.002613 0.011138
1.11221 14.95447 0.89283 0.060368 -0.012609 0.228856
-----------------------------------------------------------------------------------
total drift: 0.008318 0.008229 0.026530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4650388794 eV
energy without entropy= -205.4690241645 energy(sigma->0) = -205.46636731
d Force = 0.1406188E-01[-0.389E-03, 0.285E-01] d Energy = 0.1426229E-01-0.200E-03
d Force = 0.1211548E+02[ 0.122E+02, 0.120E+02] d Ewald = 0.1211569E+02-0.204E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6488531E-02 (-0.8643096E-01)
number of electron 142.0000064 magnetization
augmentation part -1.4389510 magnetization
free energy = -0.205471520030E+03 energy without entropy= -0.205475502845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2576939E-02 (-0.3051626E-02)
number of electron 142.0000064 magnetization
augmentation part -1.4378554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8659
0.8659
free energy = -0.205474096968E+03 energy without entropy= -0.205478103020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1478438E-03 (-0.1005601E-03)
number of electron 142.0000064 magnetization
augmentation part -1.4402062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.2719 1.2719
free energy = -0.205473949124E+03 energy without entropy= -0.205477967478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6719837E-04 (-0.4007264E-04)
number of electron 142.0000064 magnetization
augmentation part -1.4397995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
2.0468 0.9232 0.9232
free energy = -0.205473881926E+03 energy without entropy= -0.205477900333E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.9794181E-05 (-0.1326711E-04)
number of electron 142.0000064 magnetization
augmentation part -1.4395415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
2.3243 0.8791 1.0054 1.0054
free energy = -0.205473891720E+03 energy without entropy= -0.205477911461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1769480E-05 (-0.4438315E-05)
number of electron 142.0000064 magnetization
augmentation part -1.4395415 magnetization
free energy = -0.205473893490E+03 energy without entropy= -0.205477912959E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3644 2 -88.3675 3 -88.3825 4 -88.3988 5 -88.1636
6 -88.1145 7 -88.1834 8 -88.5115 9 -88.2972 10 -88.7711
11 -88.3925 12 -88.7870 13 -88.3646 14 -88.3783 15 -88.3700
16 -88.3927 17 -88.0515 18 -88.7776 19 -88.3573 20 -88.1864
21 -88.3885 22 -88.7724 23 -88.3580 24 -88.7732 25 -75.6724
26 -75.6204 27 -75.6451 28 -75.6273 29 -75.6275 30 -76.9856
31 -33.0651 32 -38.9349 33 -38.9647 34 -38.9396 35 -38.9378
36 -39.9653 37 -40.7220 38 -35.7095
E-fermi : 0.8250 XC(G=0): -5.6826 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4409 2.00000
2 -20.3671 2.00000
3 -19.9929 2.00000
4 -19.8320 2.00000
5 -19.8241 2.00000
6 -19.3215 2.00000
7 -11.0375 2.00000
8 -10.5747 2.00000
9 -10.0030 2.00000
10 -9.5956 2.00000
11 -9.0890 2.00000
12 -9.0326 2.00000
13 -8.9972 2.00000
14 -8.7868 2.00000
15 -8.6439 2.00000
16 -8.4235 2.00000
17 -8.2754 2.00000
18 -8.1282 2.00000
19 -7.7899 2.00000
20 -7.7778 2.00000
21 -7.4590 2.00000
22 -7.3277 2.00000
23 -6.9776 2.00000
24 -6.7561 2.00000
25 -6.4701 2.00000
26 -6.2682 2.00000
27 -6.2461 2.00000
28 -6.0140 2.00000
29 -5.7118 2.00000
30 -5.5982 2.00000
31 -5.3071 2.00000
32 -5.2304 2.00000
33 -4.9928 2.00000
34 -4.9447 2.00000
35 -4.5552 2.00000
36 -4.4365 2.00000
37 -4.2356 2.00000
38 -3.8754 2.00000
39 -3.6966 2.00000
40 -3.6698 2.00000
41 -3.6602 2.00000
42 -3.5596 2.00000
43 -3.3500 2.00000
44 -3.2427 2.00000
45 -3.2238 2.00000
46 -3.0801 2.00000
47 -3.0629 2.00000
48 -2.8340 2.00000
49 -2.7743 2.00000
50 -2.7526 2.00000
51 -2.6211 2.00000
52 -2.3750 2.00000
53 -2.3211 2.00000
54 -2.2351 2.00000
55 -2.0656 2.00000
56 -1.8968 2.00000
57 -1.8841 2.00000
58 -1.6590 2.00000
59 -1.6475 2.00000
60 -1.4512 2.00000
61 -1.3691 2.00000
62 -1.1997 2.00000
63 -0.9926 2.00000
64 -0.9313 2.00000
65 -0.8105 2.00000
66 -0.6385 2.00000
67 -0.1235 2.00000
68 -0.1159 2.00000
69 0.3112 2.00169
70 0.4926 2.04047
71 0.6739 1.95560
72 1.3632 -0.00094
73 1.6937 -0.00000
74 1.7902 -0.00000
75 1.8281 -0.00000
76 1.8990 -0.00000
77 2.0521 -0.00000
78 2.1944 -0.00000
79 2.3540 -0.00000
80 2.5170 -0.00000
81 2.8130 -0.00000
82 2.8955 -0.00000
83 2.9449 -0.00000
84 3.1100 -0.00000
85 3.2104 -0.00000
86 3.5528 -0.00000
87 3.5716 -0.00000
88 3.5929 -0.00000
89 3.6308 -0.00000
90 3.7570 -0.00000
91 3.8691 -0.00000
92 4.0309 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4407 2.00000
2 -20.2104 2.00000
3 -20.2043 2.00000
4 -19.9927 2.00000
5 -19.4696 2.00000
6 -19.4592 2.00000
7 -10.5259 2.00000
8 -10.4892 2.00000
9 -10.1585 2.00000
10 -9.9957 2.00000
11 -9.7047 2.00000
12 -9.3827 2.00000
13 -9.2980 2.00000
14 -8.7060 2.00000
15 -8.6931 2.00000
16 -8.0190 2.00000
17 -8.0132 2.00000
18 -7.9952 2.00000
19 -7.8502 2.00000
20 -7.3844 2.00000
21 -7.2001 2.00000
22 -7.1171 2.00000
23 -6.9358 2.00000
24 -6.7361 2.00000
25 -6.5736 2.00000
26 -6.3625 2.00000
27 -6.1484 2.00000
28 -6.1434 2.00000
29 -5.8370 2.00000
30 -5.5962 2.00000
31 -5.4188 2.00000
32 -5.0359 2.00000
33 -4.7611 2.00000
34 -4.5531 2.00000
35 -4.2641 2.00000
36 -4.0527 2.00000
37 -4.0382 2.00000
38 -3.9191 2.00000
39 -3.7626 2.00000
40 -3.5595 2.00000
41 -3.5414 2.00000
42 -3.4771 2.00000
43 -3.4659 2.00000
44 -3.3618 2.00000
45 -3.3201 2.00000
46 -3.1434 2.00000
47 -3.0418 2.00000
48 -2.8248 2.00000
49 -2.7138 2.00000
50 -2.6863 2.00000
51 -2.6545 2.00000
52 -2.5268 2.00000
53 -2.4388 2.00000
54 -2.4004 2.00000
55 -2.3167 2.00000
56 -2.0252 2.00000
57 -1.9578 2.00000
58 -1.7898 2.00000
59 -1.7714 2.00000
60 -1.7285 2.00000
61 -1.5260 2.00000
62 -1.3999 2.00000
63 -1.3402 2.00000
64 -1.3207 2.00000
65 -1.0703 2.00000
66 -0.8720 2.00000
67 -0.8254 2.00000
68 -0.7287 2.00000
69 -0.4390 2.00000
70 -0.1789 2.00000
71 -0.0001 2.00000
72 1.8253 -0.00000
73 1.8718 -0.00000
74 2.0682 -0.00000
75 2.1704 -0.00000
76 2.4010 -0.00000
77 2.5887 -0.00000
78 2.6889 -0.00000
79 2.8222 -0.00000
80 2.9648 -0.00000
81 3.3359 -0.00000
82 3.5091 -0.00000
83 3.5806 -0.00000
84 3.6476 -0.00000
85 3.6866 -0.00000
86 3.8359 -0.00000
87 3.8815 -0.00000
88 4.0109 -0.00000
89 4.1185 -0.00000
90 4.1973 -0.00000
91 4.3063 -0.00000
92 4.3423 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4405 2.00000
2 -20.3362 2.00000
3 -19.9920 2.00000
4 -19.8300 2.00000
5 -19.8222 2.00000
6 -19.3644 2.00000
7 -10.5755 2.00000
8 -10.2061 2.00000
9 -9.8069 2.00000
10 -9.4382 2.00000
11 -9.2057 2.00000
12 -9.0206 2.00000
13 -8.9337 2.00000
14 -8.9005 2.00000
15 -8.8813 2.00000
16 -8.7629 2.00000
17 -8.6212 2.00000
18 -8.3918 2.00000
19 -8.0458 2.00000
20 -7.9873 2.00000
21 -7.6969 2.00000
22 -7.2514 2.00000
23 -6.9871 2.00000
24 -6.8672 2.00000
25 -6.5352 2.00000
26 -6.2993 2.00000
27 -6.0024 2.00000
28 -5.9552 2.00000
29 -5.7793 2.00000
30 -5.5077 2.00000
31 -5.4918 2.00000
32 -5.4513 2.00000
33 -5.3191 2.00000
34 -4.9953 2.00000
35 -4.6140 2.00000
36 -4.4972 2.00000
37 -4.2788 2.00000
38 -4.2163 2.00000
39 -4.2009 2.00000
40 -3.9614 2.00000
41 -3.7560 2.00000
42 -3.4901 2.00000
43 -3.4564 2.00000
44 -3.3971 2.00000
45 -3.2001 2.00000
46 -3.1617 2.00000
47 -3.0351 2.00000
48 -2.8641 2.00000
49 -2.6355 2.00000
50 -2.5106 2.00000
51 -2.4282 2.00000
52 -2.2039 2.00000
53 -2.0340 2.00000
54 -1.8607 2.00000
55 -1.6169 2.00000
56 -1.5651 2.00000
57 -1.4795 2.00000
58 -1.4417 2.00000
59 -1.2660 2.00000
60 -1.1742 2.00000
61 -1.0538 2.00000
62 -0.9064 2.00000
63 -0.8537 2.00000
64 -0.7451 2.00000
65 -0.5674 2.00000
66 -0.4836 2.00000
67 -0.3674 2.00000
68 -0.3175 2.00000
69 -0.2083 2.00000
70 0.0285 2.00000
71 0.2965 2.00120
72 1.4630 -0.00006
73 1.9108 -0.00000
74 2.3825 -0.00000
75 2.5057 -0.00000
76 2.6093 -0.00000
77 2.6317 -0.00000
78 2.6849 -0.00000
79 2.7884 -0.00000
80 2.8502 -0.00000
81 2.9558 -0.00000
82 3.0759 -0.00000
83 3.1476 -0.00000
84 3.3511 -0.00000
85 3.4866 -0.00000
86 3.5649 -0.00000
87 3.7998 -0.00000
88 3.9032 -0.00000
89 3.9414 -0.00000
90 4.0236 -0.00000
91 4.1337 -0.00000
92 4.3154 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4402 2.00000
2 -20.1866 2.00000
3 -20.1805 2.00000
4 -19.9918 2.00000
5 -19.4971 2.00000
6 -19.4867 2.00000
7 -10.1469 2.00000
8 -10.0460 2.00000
9 -9.8891 2.00000
10 -9.6286 2.00000
11 -9.5094 2.00000
12 -9.1751 2.00000
13 -9.1410 2.00000
14 -8.8629 2.00000
15 -8.8415 2.00000
16 -8.6309 2.00000
17 -8.6049 2.00000
18 -8.5316 2.00000
19 -8.5122 2.00000
20 -8.0693 2.00000
21 -8.0632 2.00000
22 -7.4571 2.00000
23 -6.9033 2.00000
24 -6.8852 2.00000
25 -6.1293 2.00000
26 -5.7820 2.00000
27 -5.6917 2.00000
28 -5.5251 2.00000
29 -5.4098 2.00000
30 -5.2361 2.00000
31 -5.1668 2.00000
32 -5.0486 2.00000
33 -4.9513 2.00000
34 -4.6981 2.00000
35 -4.4976 2.00000
36 -4.4286 2.00000
37 -4.2073 2.00000
38 -4.0889 2.00000
39 -3.8627 2.00000
40 -3.8477 2.00000
41 -3.7844 2.00000
42 -3.7325 2.00000
43 -3.6604 2.00000
44 -3.4860 2.00000
45 -3.2396 2.00000
46 -3.0990 2.00000
47 -3.0793 2.00000
48 -2.9768 2.00000
49 -2.8773 2.00000
50 -2.7781 2.00000
51 -2.6738 2.00000
52 -2.5304 2.00000
53 -2.4849 2.00000
54 -2.2858 2.00000
55 -2.2284 2.00000
56 -2.0803 2.00000
57 -1.9761 2.00000
58 -1.7577 2.00000
59 -1.5520 2.00000
60 -1.4497 2.00000
61 -1.2961 2.00000
62 -1.2254 2.00000
63 -1.0910 2.00000
64 -0.9657 2.00000
65 -0.8778 2.00000
66 -0.8077 2.00000
67 -0.6110 2.00000
68 -0.4510 2.00000
69 -0.3443 2.00000
70 -0.1531 2.00000
71 0.2581 2.00046
72 2.2616 -0.00000
73 2.4504 -0.00000
74 2.7076 -0.00000
75 2.7475 -0.00000
76 2.8517 -0.00000
77 2.9146 -0.00000
78 2.9686 -0.00000
79 3.1711 -0.00000
80 3.2457 -0.00000
81 3.4334 -0.00000
82 3.5567 -0.00000
83 3.7064 -0.00000
84 3.8391 -0.00000
85 3.9839 -0.00000
86 4.0825 -0.00000
87 4.1477 -0.00000
88 4.2437 -0.00000
89 4.2869 -0.00000
90 4.3762 -0.00000
91 4.5447 -0.00000
92 4.5830 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.539 0.001 0.001 -0.000 0.001 0.002 -0.000
26.539 37.036 0.001 0.001 -0.000 0.002 0.003 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.000 0.000
0.001 0.001 -0.000 4.270 0.000 -0.000 7.961 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.961
0.001 0.002 7.961 -0.000 0.000 14.853 -0.001 0.000
0.002 0.003 -0.000 7.961 0.000 -0.001 14.853 0.000
-0.000 -0.000 0.000 0.000 7.961 0.000 0.000 14.853
total augmentation occupancy for first ion, spin component: 1
5.609 -2.107 0.006 0.011 0.003 -0.001 -0.002 -0.001
-2.107 0.904 -0.017 -0.020 -0.001 0.004 0.004 0.001
0.006 -0.017 3.002 0.015 -0.012 -0.674 -0.003 0.004
0.011 -0.020 0.015 2.928 -0.004 -0.002 -0.660 0.001
0.003 -0.001 -0.012 -0.004 2.919 0.004 0.001 -0.649
-0.001 0.004 -0.674 -0.002 0.004 0.160 0.000 -0.001
-0.002 0.004 -0.003 -0.660 0.001 0.000 0.157 -0.000
-0.001 0.001 0.004 0.001 -0.649 -0.001 -0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12025.61071-14550.79906 11973.62965 -129.57637 21.89619 -23.81731
Hartree 13447.84312-12308.99263 13352.12175 -39.71880 -5.00147 8.14044
E(xc) -516.39318 -516.88046 -516.29670 -0.40226 0.07939 -0.22883
Local -27233.29812 25085.99962-27093.95862 150.39436 -6.94711 6.44444
n-local 758.28594 759.63943 755.50403 -0.98580 -0.00725 1.12130
augment -99.28341 -96.74927 -97.20607 1.13677 -0.62981 0.64589
Kinetic 1571.25666 1571.60863 1572.48594 20.14926 -7.60346 7.31589
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.4563895 -4.7390576 -2.2853496 0.9971621 1.7864795 -0.3781934
in kB 8.3128879 -7.2200224 -3.4817630 1.5191908 2.7217272 -0.5761831
external PRESSURE = -0.7962991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.140E+00 0.792E+02 0.257E+01 0.178E+00 -.795E+02 -.294E+01 -.437E-01 0.357E+00 0.383E+00 -.291E-03 -.689E-03 0.355E-03
-.568E+00 -.377E+01 0.466E+00 0.612E+00 0.412E+01 -.437E+00 0.929E-02 -.298E+00 0.686E-02 0.303E-03 0.110E-02 -.338E-03
0.344E+00 0.768E+02 -.351E+01 -.248E+00 -.771E+02 0.368E+01 -.918E-01 0.394E+00 -.157E+00 0.486E-03 -.131E-03 0.503E-04
-.295E-01 -.863E+01 0.183E+01 0.900E-01 0.860E+01 -.134E+01 -.118E+00 0.425E-02 -.538E+00 0.486E-03 0.128E-02 0.197E-04
-.308E+01 -.280E+03 0.881E+01 0.193E+01 0.280E+03 -.996E+01 0.112E+01 -.477E+00 0.103E+01 0.121E-02 0.183E-02 -.138E-02
0.191E+02 -.279E+03 -.420E+02 -.186E+02 0.281E+03 0.395E+02 -.465E+00 -.138E+01 0.249E+01 -.567E-03 -.579E-03 -.741E-03
-.229E+01 -.183E+03 0.628E+00 0.234E+01 0.184E+03 -.441E+00 -.341E-01 -.682E+00 -.174E+00 0.910E-03 0.242E-02 -.341E-03
0.915E+00 -.197E+03 0.547E+00 -.130E+01 0.196E+03 0.655E+00 0.378E+00 0.112E+01 -.120E+01 -.443E-03 0.166E-02 -.328E-03
-.142E+01 -.915E+02 -.250E+00 0.131E+01 0.919E+02 0.146E+00 0.121E+00 -.316E+00 0.233E-01 0.690E-03 0.205E-02 -.301E-03
0.194E+01 0.179E+03 0.506E+02 -.194E+01 -.177E+03 -.521E+02 -.106E-01 -.157E+01 0.150E+01 -.451E-03 -.187E-02 0.819E-04
-.596E+00 -.996E+02 -.199E+01 0.460E+00 0.996E+02 0.165E+01 0.103E+00 -.133E-01 0.373E+00 0.327E-03 0.230E-02 0.391E-03
0.266E+01 0.177E+03 -.505E+02 -.260E+01 -.175E+03 0.522E+02 -.453E-01 -.136E+01 -.174E+01 0.151E-03 -.167E-02 -.270E-03
0.588E+00 0.780E+02 0.328E+01 -.566E+00 -.783E+02 -.346E+01 -.456E-01 0.256E+00 0.196E+00 0.191E-03 -.410E-03 0.275E-03
0.515E+00 -.658E+01 -.145E+01 -.565E+00 0.674E+01 0.107E+01 -.177E-01 -.202E+00 0.360E+00 -.415E-03 0.807E-03 -.247E-03
0.994E-01 0.774E+02 -.314E+01 -.147E+00 -.777E+02 0.342E+01 0.276E-01 0.246E+00 -.263E+00 -.533E-03 -.810E-03 0.212E-03
-.103E-01 -.738E+01 0.857E+00 -.682E-01 0.741E+01 -.626E+00 0.108E+00 -.612E-01 -.238E+00 -.563E-03 0.307E-03 -.656E-04
-.132E+02 -.254E+03 0.269E+02 0.126E+02 0.256E+03 -.254E+02 0.725E+00 -.187E+01 -.142E+01 -.427E-03 0.751E-03 -.473E-03
0.373E+00 -.219E+03 0.343E+02 -.194E+00 0.218E+03 -.357E+02 -.139E+00 0.102E+01 0.144E+01 -.183E-03 -.379E-03 -.964E-03
0.182E+01 -.189E+03 0.208E+01 -.149E+01 0.189E+03 -.228E+01 -.208E+00 -.300E+00 0.973E-01 -.478E-03 0.190E-02 -.126E-03
-.160E+01 -.184E+03 -.222E+01 0.150E+01 0.185E+03 0.205E+01 0.592E-01 -.699E+00 0.905E-01 0.565E-04 0.178E-02 0.364E-03
0.123E+01 -.981E+02 0.136E+01 -.119E+01 0.980E+02 -.110E+01 -.110E+00 0.209E+00 -.303E+00 -.744E-03 0.165E-02 -.110E-03
0.251E+01 0.177E+03 0.503E+02 -.248E+01 -.176E+03 -.520E+02 -.197E-01 -.142E+01 0.170E+01 0.307E-03 -.178E-02 0.280E-03
0.627E+00 -.958E+02 -.110E+01 -.437E+00 0.960E+02 0.851E+00 -.154E+00 -.684E-01 0.301E+00 -.346E-03 0.176E-02 0.124E-03
0.224E+01 0.177E+03 -.507E+02 -.224E+01 -.175E+03 0.523E+02 -.336E-01 -.135E+01 -.168E+01 -.393E-03 -.134E-02 -.337E-03
-.590E+02 -.565E+03 -.411E+02 0.961E+02 0.573E+03 0.475E+02 -.369E+02 -.822E+01 -.641E+01 -.110E-01 0.110E-01 0.149E-01
-.257E+02 0.606E+03 0.515E+02 0.487E+02 -.628E+03 -.583E+02 -.230E+02 0.219E+02 0.685E+01 -.396E-02 -.747E-02 0.726E-02
-.259E+02 0.598E+03 -.506E+02 0.495E+02 -.618E+03 0.568E+02 -.236E+02 0.205E+02 -.625E+01 -.442E-02 -.583E-02 -.930E-02
-.254E+02 0.602E+03 0.512E+02 0.486E+02 -.623E+03 -.579E+02 -.232E+02 0.212E+02 0.672E+01 -.549E-02 -.650E-02 0.664E-02
-.250E+02 0.598E+03 -.510E+02 0.481E+02 -.619E+03 0.574E+02 -.231E+02 0.210E+02 -.645E+01 -.518E-02 -.781E-02 -.715E-02
-.858E+01 -.588E+03 0.637E+02 0.310E+02 0.604E+03 -.949E+02 -.225E+02 -.163E+02 0.313E+02 0.110E-01 -.502E-02 0.107E-01
-.184E+02 -.179E+03 -.265E+02 0.199E+02 0.176E+03 0.269E+02 -.154E+01 0.312E+01 -.458E+00 0.579E-03 -.423E-02 0.339E-03
0.405E+02 0.102E+03 -.317E+02 -.457E+02 -.103E+03 0.364E+02 0.519E+01 0.542E+00 -.472E+01 0.415E-03 -.231E-03 -.335E-03
0.413E+02 0.104E+03 0.306E+02 -.466E+02 -.105E+03 -.353E+02 0.528E+01 0.758E+00 0.465E+01 0.562E-03 -.198E-03 0.332E-03
0.407E+02 0.103E+03 -.312E+02 -.459E+02 -.104E+03 0.359E+02 0.522E+01 0.659E+00 -.470E+01 0.708E-03 -.202E-03 -.453E-03
0.409E+02 0.102E+03 0.310E+02 -.461E+02 -.103E+03 -.357E+02 0.522E+01 0.639E+00 0.468E+01 0.435E-03 -.191E-03 0.243E-03
0.656E+02 -.131E+03 -.235E+02 -.728E+02 0.135E+03 0.255E+02 0.704E+01 -.410E+01 -.187E+01 0.138E-02 -.178E-02 0.676E-04
0.654E+02 -.127E+03 -.374E+02 -.715E+02 0.131E+03 0.412E+02 0.612E+01 -.397E+01 -.378E+01 -.133E-03 -.151E-02 0.449E-03
0.163E+00 -.971E+02 0.135E+02 -.218E+00 0.993E+02 -.154E+02 0.106E+00 -.208E+01 0.199E+01 0.218E-03 -.760E-03 0.309E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.472E+02 -.238E+02 -.413E-13 -.810E-12 0.409E-13 -.118E+03 0.472E+02 0.238E+02 -.156E-01 -.188E-01 0.202E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26213 6.17092 1.94692 -0.005969 0.072341 0.012885
1.24247 8.10508 0.59923 0.053555 0.051468 0.034042
3.17944 6.20309 3.33925 0.004979 0.065466 0.016257
3.17255 8.16506 4.67120 -0.057356 -0.023277 -0.046306
1.14376 13.85263 1.92489 -0.034601 0.163202 -0.121336
3.00913 14.02637 3.35449 0.049538 -0.069659 0.045276
1.18473 11.92239 0.62740 0.014125 -0.022560 0.010332
3.08332 12.06968 4.67649 -0.010873 -0.007907 -0.003371
1.22587 10.00943 1.97644 0.013926 0.033734 -0.082095
1.30069 4.19655 0.62860 -0.012047 -0.022069 -0.011902
3.14686 10.11962 3.31970 -0.033413 -0.024563 0.032577
3.21348 4.21571 4.66446 0.016194 0.014486 -0.041257
5.09444 6.19578 1.94599 -0.023421 -0.013462 0.017121
5.07853 8.14914 0.62365 -0.067842 -0.041069 -0.021090
7.00804 6.20407 3.33866 -0.020301 -0.040426 0.016463
6.97987 8.15226 4.66892 0.028889 -0.025742 -0.007803
4.94352 13.83797 1.98144 0.107605 0.073898 0.029338
6.89835 13.96453 3.29161 0.039188 -0.112765 -0.017481
5.03541 12.01785 0.54446 0.122016 -0.062478 -0.108767
6.97053 12.02052 4.64995 -0.034716 0.015860 -0.084214
5.05270 10.10141 1.94374 -0.068972 0.043258 -0.046946
5.13079 4.21177 0.62152 0.011532 0.004315 0.015983
6.96117 10.07825 3.30621 0.035587 0.073239 0.048893
7.05021 4.21885 4.66541 -0.036608 0.003934 -0.051127
7.03876 15.41779 4.12198 0.102370 -0.073819 0.015442
1.37291 2.88332 1.69415 -0.013103 0.003203 0.008874
3.29416 2.91745 3.58003 -0.023213 -0.007826 0.012416
5.20705 2.90339 1.69453 -0.011391 0.022776 0.005536
7.12359 2.92036 3.58087 -0.015531 -0.007087 -0.009313
3.69504 16.76546 1.87486 -0.018502 -0.201700 0.075080
3.95502 15.51255 2.30125 -0.044724 0.051220 -0.052578
0.61900 2.83693 2.35948 0.002406 -0.038810 -0.009052
2.53166 2.84024 2.92898 0.010915 -0.010051 -0.005979
4.45052 2.84014 2.35515 0.007898 -0.004187 -0.015573
6.36528 2.85986 2.92181 0.011934 -0.026676 0.009918
6.20822 15.87112 4.32716 -0.175992 0.093660 0.141947
2.96539 17.21860 2.34030 0.025208 0.007082 0.032539
1.11695 14.96330 0.90201 0.050711 0.042990 0.155273
-----------------------------------------------------------------------------------
total drift: 0.007496 -0.006714 0.046953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4738934896 eV
energy without entropy= -205.4779129586 energy(sigma->0) = -205.47523331
d Force = 0.8872195E-02[ 0.548E-02, 0.123E-01] d Energy = 0.8854610E-02 0.176E-04
d Force = 0.4727118E+01[ 0.473E+01, 0.473E+01] d Ewald = 0.4727106E+01 0.126E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008855 1 .order -0.008872 -0.012260 -0.005485
(g-gl).g = 0.303E-01 g.g = 0.319E-01 gl.gl = 0.531E-01
g(Force) = 0.319E-01 g(Stress)= 0.000E+00 ortho =-0.541E-03
gamma = 0.57043
trial = 0.38762
opt step = 0.70141 (harmonic = 0.70141) maximal distance =0.01661079
next E = -205.476131 (d E = -0.01109)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6620111E-03 (-0.5669473E-01)
number of electron 142.0000062 magnetization
augmentation part -1.4379058 magnetization
free energy = -0.205474553731E+03 energy without entropy= -0.205478574046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1703573E-02 (-0.2018860E-02)
number of electron 142.0000062 magnetization
augmentation part -1.4369632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
0.8718
free energy = -0.205476257304E+03 energy without entropy= -0.205480296055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.9799128E-04 (-0.6539640E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4388458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.2797 1.2797
free energy = -0.205476159313E+03 energy without entropy= -0.205480208332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3940703E-04 (-0.2668996E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4385137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
2.0502 0.9238 0.9238
free energy = -0.205476119905E+03 energy without entropy= -0.205480169094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1081558E-04 (-0.8223122E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4383311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
2.3416 0.8753 1.0203 1.0203
free energy = -0.205476130721E+03 energy without entropy= -0.205480180819E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5920190E-05 (-0.2892473E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4383311 magnetization
free energy = -0.205476136641E+03 energy without entropy= -0.205480186466E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3741 2 -88.3768 3 -88.3901 4 -88.4062 5 -88.1729
6 -88.1174 7 -88.1939 8 -88.5188 9 -88.3073 10 -88.7817
11 -88.4004 12 -88.7961 13 -88.3741 14 -88.3871 15 -88.3792
16 -88.4015 17 -88.0561 18 -88.7885 19 -88.3676 20 -88.1952
21 -88.3973 22 -88.7816 23 -88.3658 24 -88.7830 25 -75.6587
26 -75.6219 27 -75.6450 28 -75.6266 29 -75.6292 30 -76.9652
31 -33.0595 32 -38.9597 33 -38.9925 34 -38.9622 35 -38.9648
36 -39.9952 37 -40.7070 38 -35.7452
E-fermi : 0.8176 XC(G=0): -5.6811 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4113 2.00000
2 -20.3765 2.00000
3 -19.9845 2.00000
4 -19.8409 2.00000
5 -19.8315 2.00000
6 -19.3280 2.00000
7 -11.0466 2.00000
8 -10.5845 2.00000
9 -10.0080 2.00000
10 -9.5856 2.00000
11 -9.0939 2.00000
12 -9.0370 2.00000
13 -9.0057 2.00000
14 -8.7915 2.00000
15 -8.6543 2.00000
16 -8.4285 2.00000
17 -8.2816 2.00000
18 -8.1385 2.00000
19 -7.7969 2.00000
20 -7.7900 2.00000
21 -7.4658 2.00000
22 -7.3369 2.00000
23 -6.9854 2.00000
24 -6.7647 2.00000
25 -6.4812 2.00000
26 -6.2740 2.00000
27 -6.2517 2.00000
28 -6.0207 2.00000
29 -5.7130 2.00000
30 -5.6037 2.00000
31 -5.3105 2.00000
32 -5.2216 2.00000
33 -4.9982 2.00000
34 -4.9459 2.00000
35 -4.5591 2.00000
36 -4.4169 2.00000
37 -4.2369 2.00000
38 -3.8744 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
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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 51.43467 51.43467 51.43467
Ewald 12024.18386-14547.72007 11968.14877 -129.22401 21.54772 -24.34879
Hartree 13443.78508-12303.93757 13346.57535 -39.66127 -4.84997 8.17561
E(xc) -516.41335 -516.90960 -516.32760 -0.39867 0.08669 -0.22921
Local -27227.17810 25077.46724-27082.95588 150.01124 -6.81366 6.82980
n-local 758.09577 759.61933 755.37078 -0.98974 -0.16567 1.10827
augment -99.28909 -96.73541 -97.18945 1.13448 -0.61869 0.64774
Kinetic 1571.23127 1571.74750 1572.79140 20.02533 -7.47070 7.42527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.8501072 -5.0339093 -2.1519689 0.8973728 1.7157187 -0.3913024
in kB 8.9127224 -7.6692333 -3.2785556 1.3671604 2.6139221 -0.5961548
external PRESSURE = -0.6783555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.119E+03 -.468E+02 -.238E+02 0.172E-13 0.540E-12 -.355E-14 -.119E+03 0.468E+02 0.238E+02 -.125E-01 -.218E-01 0.160E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.26101 6.17163 1.94673 0.003579 0.071124 0.012881
1.24242 8.10741 0.59944 0.050251 0.045060 0.025826
3.17934 6.20401 3.33956 -0.001359 0.055784 0.010783
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1.14279 13.85568 1.92030 -0.033250 0.109578 -0.059861
3.00661 14.02162 3.34933 0.068734 -0.054814 0.061225
1.18598 11.92433 0.62570 -0.004787 -0.013734 0.000440
3.08447 12.07097 4.67680 -0.003419 -0.008498 -0.011846
1.22586 10.01313 1.97481 0.005301 0.017375 -0.058796
1.30006 4.19552 0.62840 -0.008977 -0.036531 0.009344
3.14594 10.12124 3.32073 -0.038697 -0.026398 0.020530
3.21348 4.21529 4.66468 0.011328 -0.007641 -0.067799
5.09420 6.19654 1.94544 -0.028631 -0.018189 0.022297
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7.00703 6.20371 3.33932 -0.015250 -0.041346 0.005403
6.97863 8.15120 4.66934 0.035592 -0.016764 0.000141
4.94613 13.83988 1.98145 0.115818 0.008015 0.005453
6.89991 13.96259 3.29005 0.038414 -0.000421 0.047568
5.03732 12.01952 0.54330 0.112632 -0.049200 -0.099038
6.97101 12.01970 4.64819 -0.020561 0.001949 -0.086917
5.04979 10.10351 1.94268 -0.045960 0.032367 -0.036989
5.13114 4.21164 0.62137 0.001092 -0.020579 0.037881
6.95987 10.07595 3.30508 0.035428 0.089022 0.039757
7.04969 4.21830 4.66467 -0.031340 -0.025575 -0.063876
7.03622 15.41972 4.12427 0.265986 -0.260488 -0.078898
1.37223 2.88187 1.69543 0.041364 0.036822 -0.076966
3.29316 2.91666 3.57823 0.051874 0.030864 0.112847
5.20555 2.90250 1.69542 0.058242 0.055040 -0.079398
7.12253 2.91854 3.57969 0.046750 0.027624 0.075515
3.69986 16.76549 1.87967 0.007636 -0.314611 0.088686
3.95786 15.50823 2.30408 -0.095980 0.214926 -0.076735
0.61968 2.83505 2.35876 -0.054822 -0.042087 0.038725
2.53243 2.83958 2.92941 -0.061264 -0.016762 -0.063937
4.45116 2.83936 2.35484 -0.055885 -0.007362 0.033168
6.36620 2.85877 2.92215 -0.052769 -0.033587 -0.042405
6.20778 15.86860 4.33121 -0.332585 0.170935 0.174586
2.96413 17.21429 2.33905 0.019265 0.013485 0.047626
1.12080 14.97045 0.90944 0.043215 0.089109 0.096805
-----------------------------------------------------------------------------------
total drift: 0.013751 -0.019171 0.055776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4761366413 eV
energy without entropy= -205.4801864656 energy(sigma->0) = -205.47748658
d Force = 0.2232451E-02[ 0.248E-04, 0.444E-02] d Energy = 0.2243152E-02-0.107E-04
d Force = 0.3828757E+01[ 0.383E+01, 0.383E+01] d Ewald = 0.3828750E+01 0.681E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5160652E-02 (-0.6951903E-01)
number of electron 142.0000062 magnetization
augmentation part -1.4397455 magnetization
free energy = -0.205481291373E+03 energy without entropy= -0.205485316047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2357740E-02 (-0.2608506E-02)
number of electron 142.0000063 magnetization
augmentation part -1.4405639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
0.8126
free energy = -0.205483649113E+03 energy without entropy= -0.205487668600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1609539E-03 (-0.8238742E-04)
number of electron 142.0000063 magnetization
augmentation part -1.4394371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
1.2280 1.2280
free energy = -0.205483488159E+03 energy without entropy= -0.205487509619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3116391E-04 (-0.3471112E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4396077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
1.9826 1.0202 1.0202
free energy = -0.205483456995E+03 energy without entropy= -0.205487480987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1175671E-04 (-0.9507592E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4395542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.3902 1.0898 1.0898 0.8250
free energy = -0.205483468752E+03 energy without entropy= -0.205487489729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5242791E-05 (-0.1876120E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4395542 magnetization
free energy = -0.205483473995E+03 energy without entropy= -0.205487493234E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3714 2 -88.3738 3 -88.3848 4 -88.4012 5 -88.1699
6 -88.1085 7 -88.1919 8 -88.5117 9 -88.3046 10 -88.7805
11 -88.3953 12 -88.7921 13 -88.3710 14 -88.3828 15 -88.3759
16 -88.3979 17 -88.0495 18 -88.7839 19 -88.3649 20 -88.1903
21 -88.3927 22 -88.7784 23 -88.3605 24 -88.7806 25 -75.6509
26 -75.6260 27 -75.6461 28 -75.6283 29 -75.6333 30 -76.9886
31 -33.0513 32 -38.9651 33 -38.9925 34 -38.9643 35 -38.9718
36 -39.8943 37 -40.7088 38 -35.7845
E-fermi : 0.8253 XC(G=0): -5.6824 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4431 2.00000
2 -20.3801 2.00000
3 -19.9324 2.00000
4 -19.8449 2.00000
5 -19.8350 2.00000
6 -19.3319 2.00000
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66 -0.6383 2.00000
67 -0.1288 2.00000
68 -0.1261 2.00000
69 0.3124 2.00173
70 0.4910 2.03962
71 0.6739 1.95646
72 1.3600 -0.00103
73 1.6933 -0.00000
74 1.7897 -0.00000
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90 3.7471 -0.00000
91 3.8591 -0.00000
92 4.0305 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4429 2.00000
2 -20.2222 2.00000
3 -20.2180 2.00000
4 -19.9322 2.00000
5 -19.4786 2.00000
6 -19.4719 2.00000
7 -10.5330 2.00000
8 -10.4919 2.00000
9 -10.1631 2.00000
10 -10.0024 2.00000
11 -9.7109 2.00000
12 -9.3865 2.00000
13 -9.3043 2.00000
14 -8.7109 2.00000
15 -8.6883 2.00000
16 -8.0347 2.00000
17 -8.0178 2.00000
18 -7.9926 2.00000
19 -7.8547 2.00000
20 -7.3959 2.00000
21 -7.2090 2.00000
22 -7.1197 2.00000
23 -6.9379 2.00000
24 -6.7453 2.00000
25 -6.5782 2.00000
26 -6.3676 2.00000
27 -6.1488 2.00000
28 -6.1480 2.00000
29 -5.8440 2.00000
30 -5.5971 2.00000
31 -5.4195 2.00000
32 -5.0433 2.00000
33 -4.7638 2.00000
34 -4.5605 2.00000
35 -4.2658 2.00000
36 -4.0530 2.00000
37 -4.0410 2.00000
38 -3.9231 2.00000
39 -3.7628 2.00000
40 -3.5585 2.00000
41 -3.5402 2.00000
42 -3.4790 2.00000
43 -3.4618 2.00000
44 -3.3636 2.00000
45 -3.3173 2.00000
46 -3.1494 2.00000
47 -3.0473 2.00000
48 -2.8265 2.00000
49 -2.7194 2.00000
50 -2.6926 2.00000
51 -2.6582 2.00000
52 -2.5324 2.00000
53 -2.4512 2.00000
54 -2.4045 2.00000
55 -2.3233 2.00000
56 -2.0266 2.00000
57 -1.9611 2.00000
58 -1.7946 2.00000
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60 -1.7333 2.00000
61 -1.5330 2.00000
62 -1.4082 2.00000
63 -1.3439 2.00000
64 -1.3222 2.00000
65 -1.0843 2.00000
66 -0.8749 2.00000
67 -0.8318 2.00000
68 -0.7287 2.00000
69 -0.4481 2.00000
70 -0.1888 2.00000
71 0.0064 2.00000
72 1.8247 -0.00000
73 1.8688 -0.00000
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75 2.1786 -0.00000
76 2.3951 -0.00000
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78 2.6869 -0.00000
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k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4428 2.00000
2 -20.3495 2.00000
3 -19.9315 2.00000
4 -19.8429 2.00000
5 -19.8332 2.00000
6 -19.3743 2.00000
7 -10.5809 2.00000
8 -10.2123 2.00000
9 -9.8132 2.00000
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11 -9.2111 2.00000
12 -9.0224 2.00000
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14 -8.9069 2.00000
15 -8.8868 2.00000
16 -8.7623 2.00000
17 -8.6306 2.00000
18 -8.3879 2.00000
19 -8.0542 2.00000
20 -7.9979 2.00000
21 -7.6969 2.00000
22 -7.2611 2.00000
23 -6.9958 2.00000
24 -6.8676 2.00000
25 -6.5397 2.00000
26 -6.3081 2.00000
27 -6.0053 2.00000
28 -5.9554 2.00000
29 -5.7920 2.00000
30 -5.5108 2.00000
31 -5.4946 2.00000
32 -5.4572 2.00000
33 -5.3176 2.00000
34 -5.0037 2.00000
35 -4.6183 2.00000
36 -4.5034 2.00000
37 -4.2778 2.00000
38 -4.2175 2.00000
39 -4.2018 2.00000
40 -3.9589 2.00000
41 -3.7549 2.00000
42 -3.4911 2.00000
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44 -3.3852 2.00000
45 -3.2031 2.00000
46 -3.1631 2.00000
47 -3.0397 2.00000
48 -2.8720 2.00000
49 -2.6403 2.00000
50 -2.5125 2.00000
51 -2.4388 2.00000
52 -2.2117 2.00000
53 -2.0402 2.00000
54 -1.8679 2.00000
55 -1.6217 2.00000
56 -1.5687 2.00000
57 -1.4820 2.00000
58 -1.4488 2.00000
59 -1.2723 2.00000
60 -1.1806 2.00000
61 -1.0627 2.00000
62 -0.9125 2.00000
63 -0.8577 2.00000
64 -0.7545 2.00000
65 -0.5702 2.00000
66 -0.4857 2.00000
67 -0.3673 2.00000
68 -0.3251 2.00000
69 -0.2160 2.00000
70 0.0282 2.00000
71 0.2968 2.00120
72 1.4505 -0.00009
73 1.9092 -0.00000
74 2.3859 -0.00000
75 2.5071 -0.00000
76 2.6059 -0.00000
77 2.6299 -0.00000
78 2.6781 -0.00000
79 2.7889 -0.00000
80 2.8482 -0.00000
81 2.9503 -0.00000
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85 3.4840 -0.00000
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88 3.8977 -0.00000
89 3.9398 -0.00000
90 4.0210 -0.00000
91 4.1276 -0.00000
92 4.3074 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4425 2.00000
2 -20.1987 2.00000
3 -20.1943 2.00000
4 -19.9313 2.00000
5 -19.5058 2.00000
6 -19.4992 2.00000
7 -10.1547 2.00000
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14 -8.8684 2.00000
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20 -8.0781 2.00000
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22 -7.4489 2.00000
23 -6.9097 2.00000
24 -6.8912 2.00000
25 -6.1337 2.00000
26 -5.7976 2.00000
27 -5.6976 2.00000
28 -5.5324 2.00000
29 -5.4175 2.00000
30 -5.2388 2.00000
31 -5.1695 2.00000
32 -5.0516 2.00000
33 -4.9507 2.00000
34 -4.7025 2.00000
35 -4.5056 2.00000
36 -4.4268 2.00000
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91 4.5392 -0.00000
92 4.5764 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.020 26.539 0.001 0.001 -0.000 0.001 0.002 -0.000
26.539 37.037 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.000 0.000
0.001 0.001 -0.000 4.270 0.000 -0.000 7.961 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.960
0.001 0.002 7.961 -0.000 0.000 14.853 -0.001 0.000
0.002 0.002 -0.000 7.961 0.000 -0.001 14.853 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.585 -2.093 0.010 0.016 0.001 -0.002 -0.003 -0.001
-2.093 0.898 -0.018 -0.023 -0.000 0.004 0.004 0.000
0.010 -0.018 2.990 0.012 -0.011 -0.670 -0.002 0.004
0.016 -0.023 0.012 2.916 -0.006 -0.001 -0.656 0.002
0.001 -0.000 -0.011 -0.006 2.911 0.004 0.002 -0.646
-0.002 0.004 -0.670 -0.001 0.004 0.159 0.000 -0.001
-0.003 0.004 -0.002 -0.656 0.002 0.000 0.155 -0.001
-0.001 0.000 0.004 0.002 -0.646 -0.001 -0.001 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12023.62609-14546.09690 11966.77524 -128.62514 20.61558 -24.53905
Hartree 13444.36317-12304.12723 13346.41933 -39.57686 -4.77206 8.14910
E(xc) -516.39898 -516.91231 -516.32851 -0.39708 0.09466 -0.22756
Local -27227.40617 25076.22111-27081.53138 149.53022 -6.18332 7.13641
n-local 758.03172 759.82677 755.39831 -1.01871 -0.31651 1.01051
augment -99.28971 -96.74348 -97.18407 1.12690 -0.60799 0.64567
Kinetic 1571.17047 1571.64405 1572.99579 19.94836 -7.34965 7.53114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.5312674 -4.7533199 -2.0206300 0.9876811 1.4807049 -0.2937838
in kB 8.4269654 -7.2417512 -3.0784589 1.5047463 2.2558752 -0.4475839
external PRESSURE = -0.6310816 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.136E+00 0.793E+02 0.272E+01 0.186E+00 -.796E+02 -.305E+01 -.360E-01 0.329E+00 0.346E+00 -.349E-04 0.865E-03 0.269E-03
-.456E+00 -.364E+01 0.373E+00 0.502E+00 0.399E+01 -.363E+00 -.143E-01 -.326E+00 0.730E-02 0.479E-03 0.843E-03 -.217E-03
0.474E+00 0.770E+02 -.350E+01 -.379E+00 -.773E+02 0.367E+01 -.108E+00 0.338E+00 -.164E+00 0.253E-03 0.124E-02 0.189E-03
0.373E-01 -.837E+01 0.187E+01 0.292E-01 0.833E+01 -.137E+01 -.120E+00 -.513E-02 -.529E+00 0.323E-04 0.680E-03 -.113E-03
-.279E+01 -.280E+03 0.894E+01 0.173E+01 0.281E+03 -.101E+02 0.105E+01 -.729E+00 0.117E+01 0.528E-03 0.222E-02 -.918E-03
0.192E+02 -.279E+03 -.414E+02 -.187E+02 0.280E+03 0.390E+02 -.420E+00 -.137E+01 0.243E+01 -.445E-03 0.271E-03 0.109E-03
-.215E+01 -.183E+03 0.643E+00 0.221E+01 0.184E+03 -.488E+00 -.851E-01 -.641E+00 -.173E+00 0.522E-03 0.453E-03 -.347E-03
0.780E+00 -.197E+03 0.290E+00 -.118E+01 0.196E+03 0.857E+00 0.403E+00 0.108E+01 -.116E+01 -.265E-03 0.377E-03 -.616E-03
-.125E+01 -.916E+02 -.386E+00 0.114E+01 0.919E+02 0.298E+00 0.101E+00 -.322E+00 0.698E-01 0.583E-03 0.516E-03 -.258E-03
0.195E+01 0.179E+03 0.505E+02 -.195E+01 -.177E+03 -.521E+02 -.113E-01 -.156E+01 0.156E+01 -.315E-03 0.562E-03 -.409E-03
-.498E+00 -.993E+02 -.196E+01 0.372E+00 0.993E+02 0.162E+01 0.845E-01 -.356E-01 0.332E+00 -.269E-04 0.676E-03 0.370E-03
0.269E+01 0.177E+03 -.505E+02 -.262E+01 -.175E+03 0.522E+02 -.590E-01 -.138E+01 -.178E+01 0.200E-03 0.729E-03 0.125E-03
0.573E+00 0.781E+02 0.338E+01 -.562E+00 -.784E+02 -.353E+01 -.407E-01 0.243E+00 0.179E+00 -.713E-04 0.634E-03 0.142E-03
0.397E+00 -.643E+01 -.155E+01 -.456E+00 0.659E+01 0.115E+01 0.635E-02 -.201E+00 0.369E+00 -.589E-03 0.427E-03 -.183E-03
-.105E-01 0.776E+02 -.309E+01 -.344E-01 -.779E+02 0.336E+01 0.352E-01 0.243E+00 -.276E+00 -.301E-03 0.337E-03 0.281E-03
-.965E-01 -.702E+01 0.772E+00 0.149E-01 0.705E+01 -.543E+00 0.119E+00 -.390E-01 -.220E+00 -.107E-03 0.173E-03 -.308E-04
-.133E+02 -.254E+03 0.271E+02 0.127E+02 0.256E+03 -.256E+02 0.713E+00 -.207E+01 -.147E+01 0.389E-03 0.761E-03 -.133E-03
-.299E+00 -.220E+03 0.338E+02 0.408E+00 0.219E+03 -.353E+02 -.771E-01 0.125E+01 0.157E+01 -.441E-04 0.285E-03 -.806E-03
0.184E+01 -.189E+03 0.197E+01 -.150E+01 0.189E+03 -.218E+01 -.258E+00 -.255E+00 0.131E+00 0.995E-04 0.300E-03 -.355E-03
-.179E+01 -.183E+03 -.219E+01 0.168E+01 0.184E+03 0.201E+01 0.122E+00 -.699E+00 0.975E-01 -.288E-03 0.136E-03 -.605E-04
0.111E+01 -.980E+02 0.131E+01 -.106E+01 0.979E+02 -.105E+01 -.566E-01 0.194E+00 -.282E+00 -.578E-03 0.536E-03 -.169E-03
0.239E+01 0.177E+03 0.503E+02 -.237E+01 -.176E+03 -.520E+02 -.281E-01 -.143E+01 0.173E+01 0.232E-03 0.729E-03 -.220E-03
0.647E+00 -.951E+02 -.922E+00 -.460E+00 0.953E+02 0.684E+00 -.161E+00 -.945E-01 0.250E+00 -.298E-04 0.957E-03 0.329E-03
0.210E+01 0.177E+03 -.507E+02 -.211E+01 -.175E+03 0.523E+02 -.159E-01 -.140E+01 -.168E+01 -.373E-03 0.127E-02 0.308E-03
-.587E+02 -.565E+03 -.408E+02 0.954E+02 0.573E+03 0.469E+02 -.367E+02 -.834E+01 -.615E+01 0.711E-02 -.400E-02 0.306E-02
-.259E+02 0.605E+03 0.518E+02 0.490E+02 -.627E+03 -.588E+02 -.231E+02 0.218E+02 0.687E+01 -.109E-02 -.220E-02 0.438E-03
-.260E+02 0.597E+03 -.510E+02 0.497E+02 -.618E+03 0.574E+02 -.236E+02 0.204E+02 -.630E+01 -.532E-03 -.592E-03 -.139E-03
-.255E+02 0.601E+03 0.516E+02 0.488E+02 -.622E+03 -.584E+02 -.232E+02 0.212E+02 0.678E+01 -.111E-02 0.153E-03 -.664E-03
-.252E+02 0.598E+03 -.514E+02 0.485E+02 -.619E+03 0.580E+02 -.232E+02 0.210E+02 -.657E+01 -.199E-02 -.172E-02 -.489E-03
-.920E+01 -.590E+03 0.625E+02 0.321E+02 0.606E+03 -.931E+02 -.230E+02 -.166E+02 0.306E+02 0.153E-01 -.161E-01 0.968E-02
-.178E+02 -.178E+03 -.265E+02 0.193E+02 0.175E+03 0.269E+02 -.153E+01 0.313E+01 -.435E+00 0.185E-03 0.148E-02 -.312E-03
0.408E+02 0.103E+03 -.318E+02 -.461E+02 -.103E+03 0.366E+02 0.525E+01 0.561E+00 -.477E+01 -.168E-03 -.116E-03 -.521E-05
0.416E+02 0.104E+03 0.308E+02 -.470E+02 -.105E+03 -.356E+02 0.534E+01 0.769E+00 0.470E+01 -.114E-03 -.111E-03 -.477E-04
0.409E+02 0.103E+03 -.315E+02 -.462E+02 -.104E+03 0.363E+02 0.526E+01 0.670E+00 -.475E+01 -.701E-04 -.445E-04 0.804E-04
0.411E+02 0.102E+03 0.314E+02 -.465E+02 -.103E+03 -.361E+02 0.528E+01 0.641E+00 0.474E+01 -.421E-03 -.339E-04 -.332E-03
0.652E+02 -.130E+03 -.239E+02 -.722E+02 0.134E+03 0.259E+02 0.694E+01 -.400E+01 -.190E+01 -.484E-03 0.379E-03 0.292E-03
0.662E+02 -.127E+03 -.362E+02 -.723E+02 0.130E+03 0.399E+02 0.619E+01 -.392E+01 -.365E+01 -.917E-03 0.151E-03 0.105E-02
0.167E+00 -.976E+02 0.136E+02 -.216E+00 0.999E+02 -.156E+02 0.841E-01 -.217E+01 0.200E+01 0.241E-03 0.305E-03 0.272E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.463E+02 -.237E+02 0.822E-14 -.554E-12 -.124E-13 -.119E+03 0.463E+02 0.237E+02 0.158E-01 -.647E-02 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25991 6.17341 1.94672 0.012732 0.052661 0.010712
1.24309 8.11048 0.60003 0.032199 0.029567 0.015393
3.17921 6.20579 3.34003 -0.012529 0.030511 -0.000872
3.17078 8.16761 4.66890 -0.053288 -0.040738 -0.029422
1.14131 13.86043 1.91468 -0.017592 0.013143 0.029863
3.00501 14.01591 3.34490 0.088417 -0.020522 0.048355
1.18719 11.92613 0.62395 -0.027569 0.012812 -0.018891
3.08561 12.07218 4.67694 0.005709 -0.020705 -0.010894
1.22592 10.01721 1.97226 -0.009455 0.005555 -0.019918
1.29927 4.19392 0.62833 -0.004348 -0.008475 0.002193
3.14444 10.12254 3.32211 -0.041779 -0.018234 -0.002432
3.21365 4.21474 4.66392 0.004093 0.006879 -0.048858
5.09353 6.19705 1.94520 -0.029915 -0.019626 0.023568
5.07477 8.15116 0.62360 -0.053964 -0.033068 -0.024635
7.00575 6.20273 3.34009 -0.010355 -0.032472 -0.006991
6.97787 8.14985 4.66977 0.036657 -0.002416 0.007200
4.95052 13.84197 1.98155 0.093225 -0.033865 -0.023583
6.90207 13.96057 3.28913 0.031945 0.043953 0.061887
5.04094 12.02053 0.54065 0.081592 -0.025331 -0.080186
6.97121 12.01887 4.64511 0.014169 -0.010978 -0.078730
5.04611 10.10616 1.94105 -0.011473 0.014270 -0.017881
5.13151 4.21120 0.62178 -0.013128 -0.008217 0.021134
6.95905 10.07488 3.30449 0.025775 0.082955 0.011271
7.04870 4.21736 4.66297 -0.021203 -0.024383 -0.033025
7.03749 15.41791 4.12548 -0.042821 -0.088188 0.001203
1.37214 2.88091 1.69564 0.042564 0.031920 -0.076313
3.29289 2.91630 3.57802 0.052359 0.022101 0.102118
5.20486 2.90239 1.69518 0.066245 0.041964 -0.071481
7.12211 2.91705 3.57957 0.050274 0.019797 0.071285
3.70495 16.76093 1.88593 -0.092937 -0.096953 0.054084
3.95939 15.50692 2.30589 -0.065704 0.048349 -0.003500
0.61959 2.83249 2.35858 -0.056886 -0.039155 0.040493
2.53234 2.83864 2.92892 -0.059024 -0.014468 -0.060550
4.45100 2.83844 2.35501 -0.058737 -0.004398 0.033235
6.36638 2.85715 2.92188 -0.060607 -0.035161 -0.048502
6.20246 15.86851 4.33796 -0.007943 -0.019303 0.085874
2.96311 17.21002 2.33846 0.078814 -0.017390 0.018599
1.12540 14.97914 0.91854 0.034486 0.157610 0.018200
-----------------------------------------------------------------------------------
total drift: 0.012186 -0.007869 0.049079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4834739946 eV
energy without entropy= -205.4874932339 energy(sigma->0) = -205.48481374
d Force = 0.7295711E-02[ 0.399E-02, 0.106E-01] d Energy = 0.7337353E-02-0.416E-04
d Force = 0.3081364E+00[ 0.306E+00, 0.310E+00] d Ewald = 0.3081206E+00 0.158E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007337 1 .order -0.007296 -0.010604 -0.003988
(g-gl).g = 0.341E-01 g.g = 0.349E-01 gl.gl = 0.319E-01
g(Force) = 0.349E-01 g(Stress)= 0.000E+00 ortho = 0.791E-04
gamma = 1.06851
trial = 0.30340
opt step = 0.47604 (harmonic = 0.48627) maximal distance =0.01426925
next E = -205.484616 (d E = -0.00848)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5418985E-03 (-0.2250543E-01)
number of electron 142.0000063 magnetization
augmentation part -1.4398444 magnetization
free energy = -0.205484010650E+03 energy without entropy= -0.205488015833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.7751794E-03 (-0.8554887E-03)
number of electron 142.0000063 magnetization
augmentation part -1.4404136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
0.8235
free energy = -0.205484785830E+03 energy without entropy= -0.205488787952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.5205129E-04 (-0.2485622E-04)
number of electron 142.0000063 magnetization
augmentation part -1.4398180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1997 1.3165
free energy = -0.205484733778E+03 energy without entropy= -0.205488736793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1005051E-04 (-0.1194342E-04)
number of electron 142.0000063 magnetization
augmentation part -1.4398213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
1.9611 1.0438 1.0438
free energy = -0.205484723728E+03 energy without entropy= -0.205488727775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2964254E-05 (-0.3047135E-05)
number of electron 142.0000063 magnetization
augmentation part -1.4398213 magnetization
free energy = -0.205484726692E+03 energy without entropy= -0.205488728989E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3694 2 -88.3716 3 -88.3815 4 -88.3979 5 -88.1679
6 -88.1030 7 -88.1903 8 -88.5072 9 -88.3025 10 -88.7793
11 -88.3919 12 -88.7895 13 -88.3688 14 -88.3799 15 -88.3736
16 -88.3954 17 -88.0454 18 -88.7809 19 -88.3628 20 -88.1873
21 -88.3895 22 -88.7762 23 -88.3570 24 -88.7788 25 -75.6440
26 -75.6264 27 -75.6454 28 -75.6280 29 -75.6330 30 -77.0007
31 -33.0462 32 -38.9671 33 -38.9916 34 -38.9645 35 -38.9748
36 -39.8375 37 -40.7084 38 -35.8069
E-fermi : 0.8302 XC(G=0): -5.6866 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4605 2.00000
2 -20.3810 2.00000
3 -19.9012 2.00000
4 -19.8458 2.00000
5 -19.8359 2.00000
6 -19.3327 2.00000
7 -11.0393 2.00000
8 -10.5779 2.00000
9 -10.0073 2.00000
10 -9.6121 2.00000
11 -9.0900 2.00000
12 -9.0338 2.00000
13 -8.9999 2.00000
14 -8.7818 2.00000
15 -8.6538 2.00000
16 -8.4167 2.00000
17 -8.2734 2.00000
18 -8.1384 2.00000
19 -7.7984 2.00000
20 -7.7831 2.00000
21 -7.4562 2.00000
22 -7.3329 2.00000
23 -6.9795 2.00000
24 -6.7620 2.00000
25 -6.4813 2.00000
26 -6.2723 2.00000
27 -6.2471 2.00000
28 -6.0165 2.00000
29 -5.7116 2.00000
30 -5.6071 2.00000
31 -5.3088 2.00000
32 -5.2317 2.00000
33 -4.9888 2.00000
34 -4.9423 2.00000
35 -4.5716 2.00000
36 -4.4538 2.00000
37 -4.2371 2.00000
38 -3.8727 2.00000
39 -3.7030 2.00000
40 -3.6683 2.00000
41 -3.6623 2.00000
42 -3.5433 2.00000
43 -3.3467 2.00000
44 -3.2421 2.00000
45 -3.2263 2.00000
46 -3.0761 2.00000
47 -3.0577 2.00000
48 -2.8423 2.00000
49 -2.7802 2.00000
50 -2.7557 2.00000
51 -2.6292 2.00000
52 -2.3758 2.00000
53 -2.3212 2.00000
54 -2.2475 2.00000
55 -2.0676 2.00000
56 -1.8966 2.00000
57 -1.8881 2.00000
58 -1.6707 2.00000
59 -1.6467 2.00000
60 -1.4603 2.00000
61 -1.3742 2.00000
62 -1.1930 2.00000
63 -0.9977 2.00000
64 -0.9384 2.00000
65 -0.8102 2.00000
66 -0.6338 2.00000
67 -0.1259 2.00000
68 -0.1240 2.00000
69 0.3177 2.00174
70 0.4947 2.03908
71 0.6786 1.95707
72 1.3649 -0.00103
73 1.6977 -0.00000
74 1.7934 -0.00000
75 1.8256 -0.00000
76 1.8928 -0.00000
77 2.0497 -0.00000
78 2.1951 -0.00000
79 2.3601 -0.00000
80 2.5248 -0.00000
81 2.8140 -0.00000
82 2.8908 -0.00000
83 2.9408 -0.00000
84 3.1095 -0.00000
85 3.2009 -0.00000
86 3.5597 -0.00000
87 3.5709 -0.00000
88 3.5916 -0.00000
89 3.6327 -0.00000
90 3.7414 -0.00000
91 3.8596 -0.00000
92 4.0333 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4603 2.00000
2 -20.2227 2.00000
3 -20.2191 2.00000
4 -19.9010 2.00000
5 -19.4790 2.00000
6 -19.4733 2.00000
7 -10.5307 2.00000
8 -10.4883 2.00000
9 -10.1615 2.00000
10 -10.0000 2.00000
11 -9.7161 2.00000
12 -9.3832 2.00000
13 -9.3098 2.00000
14 -8.7106 2.00000
15 -8.6818 2.00000
16 -8.0357 2.00000
17 -8.0178 2.00000
18 -7.9839 2.00000
19 -7.8524 2.00000
20 -7.3959 2.00000
21 -7.2077 2.00000
22 -7.1161 2.00000
23 -6.9342 2.00000
24 -6.7443 2.00000
25 -6.5759 2.00000
26 -6.3656 2.00000
27 -6.1460 2.00000
28 -6.1454 2.00000
29 -5.8447 2.00000
30 -5.5947 2.00000
31 -5.4263 2.00000
32 -5.0454 2.00000
33 -4.7625 2.00000
34 -4.5768 2.00000
35 -4.2642 2.00000
36 -4.0521 2.00000
37 -4.0407 2.00000
38 -3.9217 2.00000
39 -3.7614 2.00000
40 -3.5574 2.00000
41 -3.5389 2.00000
42 -3.4801 2.00000
43 -3.4573 2.00000
44 -3.3605 2.00000
45 -3.3127 2.00000
46 -3.1485 2.00000
47 -3.0466 2.00000
48 -2.8236 2.00000
49 -2.7174 2.00000
50 -2.6908 2.00000
51 -2.6554 2.00000
52 -2.5302 2.00000
53 -2.4511 2.00000
54 -2.4022 2.00000
55 -2.3209 2.00000
56 -2.0227 2.00000
57 -1.9577 2.00000
58 -1.7920 2.00000
59 -1.7682 2.00000
60 -1.7304 2.00000
61 -1.5309 2.00000
62 -1.4067 2.00000
63 -1.3405 2.00000
64 -1.3183 2.00000
65 -1.0847 2.00000
66 -0.8716 2.00000
67 -0.8293 2.00000
68 -0.7240 2.00000
69 -0.4472 2.00000
70 -0.1875 2.00000
71 0.0131 2.00000
72 1.8283 -0.00000
73 1.8720 -0.00000
74 2.0636 -0.00000
75 2.1843 -0.00000
76 2.3978 -0.00000
77 2.5870 -0.00000
78 2.6915 -0.00000
79 2.8264 -0.00000
80 2.9607 -0.00000
81 3.3333 -0.00000
82 3.4986 -0.00000
83 3.5734 -0.00000
84 3.6447 -0.00000
85 3.6904 -0.00000
86 3.8441 -0.00000
87 3.8728 -0.00000
88 4.0074 -0.00000
89 4.1143 -0.00000
90 4.1866 -0.00000
91 4.2920 -0.00000
92 4.3386 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4602 2.00000
2 -20.3503 2.00000
3 -19.9003 2.00000
4 -19.8438 2.00000
5 -19.8340 2.00000
6 -19.3752 2.00000
7 -10.5781 2.00000
8 -10.2103 2.00000
9 -9.8163 2.00000
10 -9.4489 2.00000
11 -9.2102 2.00000
12 -9.0196 2.00000
13 -8.9331 2.00000
14 -8.9052 2.00000
15 -8.8848 2.00000
16 -8.7584 2.00000
17 -8.6296 2.00000
18 -8.3823 2.00000
19 -8.0526 2.00000
20 -7.9993 2.00000
21 -7.6929 2.00000
22 -7.2597 2.00000
23 -6.9947 2.00000
24 -6.8637 2.00000
25 -6.5367 2.00000
26 -6.3081 2.00000
27 -6.0022 2.00000
28 -5.9510 2.00000
29 -5.7927 2.00000
30 -5.5084 2.00000
31 -5.4918 2.00000
32 -5.4556 2.00000
33 -5.3250 2.00000
34 -5.0044 2.00000
35 -4.6220 2.00000
36 -4.5134 2.00000
37 -4.2770 2.00000
38 -4.2164 2.00000
39 -4.2007 2.00000
40 -3.9573 2.00000
41 -3.7534 2.00000
42 -3.4892 2.00000
43 -3.4557 2.00000
44 -3.3812 2.00000
45 -3.2021 2.00000
46 -3.1624 2.00000
47 -3.0393 2.00000
48 -2.8718 2.00000
49 -2.6378 2.00000
50 -2.5100 2.00000
51 -2.4387 2.00000
52 -2.2103 2.00000
53 -2.0383 2.00000
54 -1.8662 2.00000
55 -1.6185 2.00000
56 -1.5656 2.00000
57 -1.4782 2.00000
58 -1.4471 2.00000
59 -1.2700 2.00000
60 -1.1785 2.00000
61 -1.0612 2.00000
62 -0.9104 2.00000
63 -0.8547 2.00000
64 -0.7528 2.00000
65 -0.5662 2.00000
66 -0.4816 2.00000
67 -0.3627 2.00000
68 -0.3228 2.00000
69 -0.2133 2.00000
70 0.0332 2.00000
71 0.3007 2.00117
72 1.4524 -0.00010
73 1.9129 -0.00000
74 2.3909 -0.00000
75 2.5118 -0.00000
76 2.6088 -0.00000
77 2.6338 -0.00000
78 2.6801 -0.00000
79 2.7932 -0.00000
80 2.8519 -0.00000
81 2.9526 -0.00000
82 3.0756 -0.00000
83 3.1493 -0.00000
84 3.3448 -0.00000
85 3.4873 -0.00000
86 3.5661 -0.00000
87 3.7944 -0.00000
88 3.8990 -0.00000
89 3.9421 -0.00000
90 4.0243 -0.00000
91 4.1294 -0.00000
92 4.3047 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4599 2.00000
2 -20.1992 2.00000
3 -20.1955 2.00000
4 -19.9001 2.00000
5 -19.5061 2.00000
6 -19.5006 2.00000
7 -10.1540 2.00000
8 -10.0454 2.00000
9 -9.8951 2.00000
10 -9.6323 2.00000
11 -9.5198 2.00000
12 -9.1751 2.00000
13 -9.1489 2.00000
14 -8.8667 2.00000
15 -8.8437 2.00000
16 -8.6206 2.00000
17 -8.6070 2.00000
18 -8.5369 2.00000
19 -8.5164 2.00000
20 -8.0787 2.00000
21 -8.0712 2.00000
22 -7.4403 2.00000
23 -6.9083 2.00000
24 -6.8895 2.00000
25 -6.1325 2.00000
26 -5.7993 2.00000
27 -5.6973 2.00000
28 -5.5331 2.00000
29 -5.4192 2.00000
30 -5.2393 2.00000
31 -5.1677 2.00000
32 -5.0503 2.00000
33 -4.9487 2.00000
34 -4.7069 2.00000
35 -4.5158 2.00000
36 -4.4253 2.00000
37 -4.2073 2.00000
38 -4.0877 2.00000
39 -3.8631 2.00000
40 -3.8437 2.00000
41 -3.7833 2.00000
42 -3.7305 2.00000
43 -3.6651 2.00000
44 -3.4838 2.00000
45 -3.2376 2.00000
46 -3.0977 2.00000
47 -3.0791 2.00000
48 -2.9761 2.00000
49 -2.8791 2.00000
50 -2.7771 2.00000
51 -2.6712 2.00000
52 -2.5304 2.00000
53 -2.4867 2.00000
54 -2.2884 2.00000
55 -2.2332 2.00000
56 -2.0848 2.00000
57 -1.9947 2.00000
58 -1.7563 2.00000
59 -1.5496 2.00000
60 -1.4611 2.00000
61 -1.3001 2.00000
62 -1.2280 2.00000
63 -1.0914 2.00000
64 -0.9674 2.00000
65 -0.8833 2.00000
66 -0.8163 2.00000
67 -0.6155 2.00000
68 -0.4528 2.00000
69 -0.3410 2.00000
70 -0.1521 2.00000
71 0.2669 2.00050
72 2.2627 -0.00000
73 2.4697 -0.00000
74 2.7040 -0.00000
75 2.7471 -0.00000
76 2.8491 -0.00000
77 2.9106 -0.00000
78 2.9711 -0.00000
79 3.1609 -0.00000
80 3.2444 -0.00000
81 3.4322 -0.00000
82 3.5564 -0.00000
83 3.6989 -0.00000
84 3.8399 -0.00000
85 3.9794 -0.00000
86 4.0790 -0.00000
87 4.1449 -0.00000
88 4.2384 -0.00000
89 4.2844 -0.00000
90 4.3711 -0.00000
91 4.5397 -0.00000
92 4.5737 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.539 0.001 0.001 -0.000 0.001 0.002 -0.000
26.539 37.036 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.000 0.000
0.001 0.001 -0.000 4.270 0.000 -0.000 7.961 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.960
0.001 0.002 7.961 -0.000 0.000 14.852 -0.001 0.000
0.002 0.002 -0.000 7.961 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.578 -2.090 0.011 0.017 0.001 -0.003 -0.004 -0.001
-2.090 0.896 -0.019 -0.024 0.000 0.004 0.005 0.000
0.011 -0.019 2.987 0.010 -0.010 -0.670 -0.001 0.004
0.017 -0.024 0.010 2.913 -0.006 -0.001 -0.655 0.002
0.001 0.000 -0.010 -0.006 2.909 0.004 0.002 -0.645
-0.003 0.004 -0.670 -0.001 0.004 0.158 -0.000 -0.001
-0.004 0.005 -0.001 -0.655 0.002 -0.000 0.155 -0.001
-0.001 0.000 0.004 0.002 -0.645 -0.001 -0.001 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12023.30169-14545.16543 11965.99485 -128.28145 20.08854 -24.63600
Hartree 13444.69377-12304.27591 13346.33762 -39.52817 -4.72595 8.13671
E(xc) -516.39290 -516.91625 -516.33120 -0.39618 0.09921 -0.22657
Local -27227.54097 25075.53868-27080.73962 149.25002 -5.83060 7.29864
n-local 758.01069 759.96763 755.42554 -1.03349 -0.40205 0.96040
augment -99.29254 -96.75090 -97.18326 1.12269 -0.60204 0.64436
Kinetic 1571.12011 1571.56142 1573.09030 19.90154 -7.28112 7.58878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3345218 -4.6060895 -1.9711052 1.0349593 1.3459824 -0.2336676
in kB 8.1272207 -7.0174436 -3.0030071 1.5767753 2.0506235 -0.3559960
external PRESSURE = -0.6310767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.125E+00 0.794E+02 0.277E+01 0.177E+00 -.796E+02 -.310E+01 -.345E-01 0.315E+00 0.334E+00 0.587E-04 0.732E-03 0.123E-03
-.404E+00 -.359E+01 0.345E+00 0.451E+00 0.395E+01 -.342E+00 -.246E-01 -.340E+00 0.627E-02 0.443E-03 0.103E-02 -.853E-04
0.513E+00 0.771E+02 -.350E+01 -.419E+00 -.774E+02 0.366E+01 -.113E+00 0.315E+00 -.167E+00 0.231E-03 0.103E-02 0.982E-04
0.433E-01 -.829E+01 0.188E+01 0.248E-01 0.825E+01 -.137E+01 -.119E+00 -.373E-02 -.525E+00 0.531E-04 0.100E-02 -.393E-04
-.274E+01 -.280E+03 0.900E+01 0.170E+01 0.281E+03 -.101E+02 0.103E+01 -.809E+00 0.120E+01 0.368E-03 0.211E-02 -.745E-03
0.192E+02 -.278E+03 -.412E+02 -.187E+02 0.280E+03 0.389E+02 -.407E+00 -.136E+01 0.240E+01 -.462E-03 0.180E-02 0.182E-03
-.212E+01 -.183E+03 0.638E+00 0.218E+01 0.184E+03 -.493E+00 -.105E+00 -.622E+00 -.172E+00 0.360E-03 0.660E-03 -.699E-04
0.732E+00 -.197E+03 0.197E+00 -.113E+01 0.196E+03 0.929E+00 0.412E+00 0.107E+01 -.114E+01 -.366E-03 0.544E-03 -.174E-03
-.119E+01 -.916E+02 -.432E+00 0.108E+01 0.919E+02 0.349E+00 0.925E-01 -.321E+00 0.862E-01 0.500E-03 0.667E-03 -.184E-03
0.197E+01 0.179E+03 0.505E+02 -.196E+01 -.177E+03 -.521E+02 -.139E-01 -.154E+01 0.157E+01 -.230E-03 -.113E-02 0.394E-03
-.482E+00 -.992E+02 -.194E+01 0.358E+00 0.992E+02 0.161E+01 0.823E-01 -.405E-01 0.319E+00 -.831E-04 0.596E-03 0.286E-03
0.271E+01 0.177E+03 -.505E+02 -.265E+01 -.175E+03 0.523E+02 -.634E-01 -.136E+01 -.177E+01 0.126E-03 -.498E-03 -.246E-03
0.557E+00 0.781E+02 0.341E+01 -.550E+00 -.784E+02 -.356E+01 -.385E-01 0.241E+00 0.174E+00 -.339E-04 0.676E-03 0.886E-04
0.343E+00 -.637E+01 -.157E+01 -.406E+00 0.654E+01 0.118E+01 0.167E-01 -.200E+00 0.368E+00 -.408E-03 0.750E-03 -.503E-04
-.422E-01 0.776E+02 -.307E+01 -.160E-02 -.779E+02 0.334E+01 0.364E-01 0.246E+00 -.281E+00 -.187E-03 0.371E-03 0.107E-03
-.110E+00 -.690E+01 0.747E+00 0.270E-01 0.694E+01 -.519E+00 0.120E+00 -.322E-01 -.214E+00 -.643E-05 0.678E-03 0.360E-04
-.133E+02 -.254E+03 0.272E+02 0.127E+02 0.256E+03 -.257E+02 0.690E+00 -.211E+01 -.148E+01 -.264E-03 0.184E-02 -.274E-03
-.411E+00 -.220E+03 0.337E+02 0.502E+00 0.219E+03 -.352E+02 -.608E-01 0.127E+01 0.159E+01 0.354E-03 0.116E-02 -.614E-03
0.187E+01 -.189E+03 0.192E+01 -.153E+01 0.189E+03 -.213E+01 -.278E+00 -.236E+00 0.145E+00 -.201E-03 0.362E-03 -.154E-03
-.186E+01 -.183E+03 -.219E+01 0.175E+01 0.184E+03 0.202E+01 0.149E+00 -.701E+00 0.102E+00 0.870E-04 0.358E-03 0.303E-03
0.107E+01 -.980E+02 0.129E+01 -.102E+01 0.978E+02 -.102E+01 -.385E-01 0.189E+00 -.271E+00 -.401E-03 0.537E-03 -.136E-03
0.237E+01 0.177E+03 0.503E+02 -.236E+01 -.176E+03 -.520E+02 -.314E-01 -.142E+01 0.172E+01 0.276E-03 -.393E-03 0.923E-04
0.668E+00 -.948E+02 -.851E+00 -.482E+00 0.950E+02 0.618E+00 -.166E+00 -.113E+00 0.227E+00 0.966E-04 0.824E-03 0.201E-03
0.207E+01 0.177E+03 -.507E+02 -.208E+01 -.175E+03 0.524E+02 -.909E-02 -.139E+01 -.166E+01 -.704E-04 -.109E-02 -.726E-03
-.583E+02 -.565E+03 -.408E+02 0.947E+02 0.573E+03 0.470E+02 -.366E+02 -.843E+01 -.610E+01 -.985E-03 0.410E-02 0.138E-02
-.259E+02 0.605E+03 0.518E+02 0.491E+02 -.627E+03 -.588E+02 -.231E+02 0.217E+02 0.686E+01 -.401E-03 -.340E-02 0.283E-03
-.260E+02 0.597E+03 -.510E+02 0.497E+02 -.617E+03 0.574E+02 -.236E+02 0.204E+02 -.630E+01 0.361E-04 -.247E-02 -.319E-03
-.255E+02 0.601E+03 0.516E+02 0.488E+02 -.622E+03 -.584E+02 -.232E+02 0.212E+02 0.679E+01 0.571E-03 -.233E-02 0.309E-03
-.253E+02 0.598E+03 -.514E+02 0.486E+02 -.619E+03 0.580E+02 -.232E+02 0.211E+02 -.659E+01 0.259E-03 -.259E-02 -.366E-03
-.926E+01 -.590E+03 0.622E+02 0.322E+02 0.607E+03 -.926E+02 -.231E+02 -.167E+02 0.304E+02 0.881E-02 -.680E-02 0.303E-02
-.177E+02 -.178E+03 -.266E+02 0.192E+02 0.175E+03 0.271E+02 -.152E+01 0.310E+01 -.425E+00 -.484E-03 0.380E-02 -.796E-03
0.408E+02 0.103E+03 -.318E+02 -.461E+02 -.103E+03 0.366E+02 0.525E+01 0.568E+00 -.477E+01 0.966E-04 -.371E-03 -.125E-03
0.416E+02 0.104E+03 0.308E+02 -.470E+02 -.105E+03 -.356E+02 0.533E+01 0.771E+00 0.470E+01 -.923E-04 -.397E-03 -.523E-04
0.408E+02 0.104E+03 -.315E+02 -.462E+02 -.104E+03 0.363E+02 0.526E+01 0.674E+00 -.475E+01 0.535E-04 -.351E-03 0.629E-04
0.411E+02 0.102E+03 0.314E+02 -.465E+02 -.103E+03 -.362E+02 0.529E+01 0.642E+00 0.475E+01 0.559E-03 -.271E-03 0.422E-03
0.648E+02 -.130E+03 -.240E+02 -.714E+02 0.134E+03 0.259E+02 0.683E+01 -.393E+01 -.189E+01 -.267E-03 0.901E-03 0.399E-04
0.664E+02 -.127E+03 -.358E+02 -.725E+02 0.130E+03 0.394E+02 0.619E+01 -.390E+01 -.360E+01 -.189E-03 0.357E-03 0.274E-03
0.168E+00 -.978E+02 0.137E+02 -.215E+00 0.100E+03 -.157E+02 0.769E-01 -.219E+01 0.200E+01 0.676E-04 0.353E-03 -.249E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.460E+02 -.236E+02 0.183E-14 -.227E-12 -.409E-13 -.119E+03 0.460E+02 0.236E+02 0.828E-02 0.514E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25928 6.17442 1.94672 0.018172 0.041906 0.009700
1.24348 8.11222 0.60036 0.022611 0.017345 0.008185
3.17914 6.20680 3.34030 -0.018547 0.015203 -0.006902
3.17003 8.16820 4.66807 -0.051262 -0.043243 -0.021655
1.14046 13.86313 1.91149 -0.009430 -0.037075 0.075203
3.00410 14.01266 3.34238 0.098644 -0.000626 0.043673
1.18789 11.92716 0.62295 -0.041414 0.027885 -0.027990
3.08626 12.07286 4.67703 0.010267 -0.028012 -0.010132
1.22596 10.01954 1.97080 -0.017536 0.000126 0.002337
1.29883 4.19301 0.62829 -0.002987 0.008361 -0.003355
3.14358 10.12327 3.32289 -0.041234 -0.013085 -0.014472
3.21375 4.21443 4.66348 0.000654 0.016308 -0.037026
5.09314 6.19734 1.94506 -0.031538 -0.019642 0.024448
5.07341 8.15159 0.62350 -0.046458 -0.029366 -0.028101
7.00503 6.20217 3.34052 -0.007602 -0.027243 -0.014112
6.97744 8.14908 4.67001 0.037406 0.004154 0.012938
4.95302 13.84316 1.98160 0.079356 -0.054119 -0.033077
6.90330 13.95943 3.28861 0.030333 0.065721 0.067157
5.04300 12.02110 0.53914 0.066617 -0.012358 -0.068100
6.97132 12.01840 4.64336 0.033782 -0.022582 -0.075817
5.04402 10.10767 1.94012 0.007819 0.005955 -0.006600
5.13172 4.21095 0.62201 -0.020924 -0.001373 0.011822
6.95858 10.07427 3.30416 0.020419 0.078766 -0.006246
7.04813 4.21682 4.66200 -0.013742 -0.023949 -0.015591
7.03821 15.41688 4.12616 -0.215634 0.001906 0.045299
1.37209 2.88037 1.69575 0.044176 0.029634 -0.076000
3.29273 2.91609 3.57790 0.053846 0.017020 0.096809
5.20447 2.90232 1.69504 0.071967 0.034323 -0.066952
7.12188 2.91621 3.57951 0.054128 0.015561 0.069366
3.70784 16.75833 1.88949 -0.152483 0.033392 0.028790
3.96026 15.50618 2.30692 -0.048955 -0.050319 0.038513
0.61953 2.83103 2.35847 -0.058554 -0.037633 0.042326
2.53228 2.83811 2.92864 -0.057981 -0.013431 -0.058805
4.45091 2.83792 2.35511 -0.060638 -0.002927 0.033939
6.36648 2.85622 2.92172 -0.065653 -0.036176 -0.052507
6.19943 15.86845 4.34180 0.169465 -0.123286 0.036412
2.96253 17.20760 2.33812 0.112717 -0.034686 0.002785
1.12801 14.98409 0.92371 0.030193 0.197567 -0.026261
-----------------------------------------------------------------------------------
total drift: 0.001932 0.007100 0.037711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4847266922 eV
energy without entropy= -205.4887289887 energy(sigma->0) = -205.48606079
d Force = 0.1218322E-02[ 0.167E-03, 0.227E-02] d Energy = 0.1252698E-02-0.344E-04
d Force = 0.1733346E+00[ 0.173E+00, 0.174E+00] d Ewald = 0.1733314E+00 0.316E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3387203E-02 (-0.2763001E-01)
number of electron 142.0000064 magnetization
augmentation part -1.4401088 magnetization
free energy = -0.205488110931E+03 energy without entropy= -0.205492091667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.9192100E-03 (-0.1119863E-02)
number of electron 142.0000064 magnetization
augmentation part -1.4398248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
0.9137
free energy = -0.205489030141E+03 energy without entropy= -0.205493006890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3651476E-04 (-0.5695420E-04)
number of electron 142.0000064 magnetization
augmentation part -1.4392914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
1.1465 1.1465
free energy = -0.205488993627E+03 energy without entropy= -0.205492972215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1350991E-04 (-0.7253984E-05)
number of electron 142.0000064 magnetization
augmentation part -1.4392603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
2.2534 0.9763 0.9763
free energy = -0.205488980117E+03 energy without entropy= -0.205492960477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3538615E-05 (-0.6223459E-05)
number of electron 142.0000064 magnetization
augmentation part -1.4392603 magnetization
free energy = -0.205488983655E+03 energy without entropy= -0.205492963285E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3660 2 -88.3685 3 -88.3768 4 -88.3941 5 -88.1685
6 -88.0977 7 -88.1893 8 -88.5022 9 -88.2997 10 -88.7763
11 -88.3884 12 -88.7846 13 -88.3652 14 -88.3763 15 -88.3699
16 -88.3926 17 -88.0398 18 -88.7779 19 -88.3597 20 -88.1829
21 -88.3860 22 -88.7721 23 -88.3533 24 -88.7748 25 -75.6486
26 -75.6310 27 -75.6487 28 -75.6324 29 -75.6369 30 -77.0050
31 -33.0414 32 -38.9477 33 -38.9649 34 -38.9435 35 -38.9538
36 -39.8677 37 -40.7484 38 -35.8066
E-fermi : 0.8353 XC(G=0): -5.6893 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4810 2.00000
2 -20.3762 2.00000
3 -19.9166 2.00000
4 -19.8416 2.00000
5 -19.8325 2.00000
6 -19.3305 2.00000
7 -11.0359 2.00000
8 -10.5749 2.00000
9 -10.0078 2.00000
10 -9.6259 2.00000
11 -9.0922 2.00000
12 -9.0330 2.00000
13 -8.9967 2.00000
14 -8.7829 2.00000
15 -8.6507 2.00000
16 -8.4177 2.00000
17 -8.2735 2.00000
18 -8.1356 2.00000
19 -7.7911 2.00000
20 -7.7841 2.00000
21 -7.4542 2.00000
22 -7.3288 2.00000
23 -6.9793 2.00000
24 -6.7612 2.00000
25 -6.4792 2.00000
26 -6.2712 2.00000
27 -6.2447 2.00000
28 -6.0169 2.00000
29 -5.7097 2.00000
30 -5.6068 2.00000
31 -5.3099 2.00000
32 -5.2308 2.00000
33 -4.9855 2.00000
34 -4.9400 2.00000
35 -4.5740 2.00000
36 -4.4584 2.00000
37 -4.2402 2.00000
38 -3.8716 2.00000
39 -3.7029 2.00000
40 -3.6703 2.00000
41 -3.6651 2.00000
42 -3.5439 2.00000
43 -3.3509 2.00000
44 -3.2432 2.00000
45 -3.2288 2.00000
46 -3.0772 2.00000
47 -3.0564 2.00000
48 -2.8417 2.00000
49 -2.7784 2.00000
50 -2.7538 2.00000
51 -2.6275 2.00000
52 -2.3736 2.00000
53 -2.3180 2.00000
54 -2.2475 2.00000
55 -2.0638 2.00000
56 -1.8931 2.00000
57 -1.8854 2.00000
58 -1.6689 2.00000
59 -1.6429 2.00000
60 -1.4600 2.00000
61 -1.3711 2.00000
62 -1.1884 2.00000
63 -0.9944 2.00000
64 -0.9362 2.00000
65 -0.8048 2.00000
66 -0.6278 2.00000
67 -0.1237 2.00000
68 -0.1188 2.00000
69 0.3236 2.00177
70 0.4981 2.03832
71 0.6834 1.95785
72 1.3700 -0.00103
73 1.7034 -0.00000
74 1.7975 -0.00000
75 1.8288 -0.00000
76 1.8960 -0.00000
77 2.0533 -0.00000
78 2.1981 -0.00000
79 2.3653 -0.00000
80 2.5290 -0.00000
81 2.8197 -0.00000
82 2.8948 -0.00000
83 2.9433 -0.00000
84 3.1127 -0.00000
85 3.2042 -0.00000
86 3.5644 -0.00000
87 3.5739 -0.00000
88 3.5961 -0.00000
89 3.6367 -0.00000
90 3.7466 -0.00000
91 3.8628 -0.00000
92 4.0379 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4807 2.00000
2 -20.2175 2.00000
3 -20.2153 2.00000
4 -19.9164 2.00000
5 -19.4756 2.00000
6 -19.4711 2.00000
7 -10.5274 2.00000
8 -10.4849 2.00000
9 -10.1604 2.00000
10 -9.9985 2.00000
11 -9.7238 2.00000
12 -9.3828 2.00000
13 -9.3156 2.00000
14 -8.7098 2.00000
15 -8.6864 2.00000
16 -8.0287 2.00000
17 -8.0122 2.00000
18 -7.9896 2.00000
19 -7.8500 2.00000
20 -7.3977 2.00000
21 -7.2057 2.00000
22 -7.1130 2.00000
23 -6.9302 2.00000
24 -6.7427 2.00000
25 -6.5734 2.00000
26 -6.3660 2.00000
27 -6.1433 2.00000
28 -6.1423 2.00000
29 -5.8434 2.00000
30 -5.5944 2.00000
31 -5.4270 2.00000
32 -5.0469 2.00000
33 -4.7626 2.00000
34 -4.5836 2.00000
35 -4.2637 2.00000
36 -4.0550 2.00000
37 -4.0441 2.00000
38 -3.9197 2.00000
39 -3.7609 2.00000
40 -3.5605 2.00000
41 -3.5428 2.00000
42 -3.4819 2.00000
43 -3.4596 2.00000
44 -3.3585 2.00000
45 -3.3094 2.00000
46 -3.1484 2.00000
47 -3.0482 2.00000
48 -2.8216 2.00000
49 -2.7157 2.00000
50 -2.6896 2.00000
51 -2.6529 2.00000
52 -2.5280 2.00000
53 -2.4494 2.00000
54 -2.3993 2.00000
55 -2.3187 2.00000
56 -2.0182 2.00000
57 -1.9541 2.00000
58 -1.7881 2.00000
59 -1.7632 2.00000
60 -1.7259 2.00000
61 -1.5285 2.00000
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band No. band energies occupation
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3 -19.9157 2.00000
4 -19.8396 2.00000
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k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
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2 -20.1938 2.00000
3 -20.1915 2.00000
4 -19.9154 2.00000
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65 -0.8807 2.00000
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88 4.2413 -0.00000
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91 4.5444 -0.00000
92 4.5811 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.538 0.001 0.001 -0.000 0.001 0.002 -0.000
26.538 37.035 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.000 0.000
0.001 0.001 -0.000 4.270 0.000 -0.000 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.000 0.000 14.852 -0.001 0.000
0.002 0.002 -0.000 7.960 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.572 -2.087 0.014 0.020 0.002 -0.004 -0.005 -0.001
-2.087 0.894 -0.020 -0.025 -0.000 0.005 0.005 0.001
0.014 -0.020 2.984 0.008 -0.009 -0.669 -0.000 0.003
0.020 -0.025 0.008 2.910 -0.006 -0.000 -0.654 0.002
0.002 -0.000 -0.009 -0.006 2.908 0.003 0.002 -0.645
-0.004 0.005 -0.669 -0.000 0.003 0.158 -0.000 -0.001
-0.005 0.005 -0.000 -0.654 0.002 -0.000 0.155 -0.001
-0.001 0.001 0.003 0.002 -0.645 -0.001 -0.001 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12022.72319-14544.26820 11966.39138 -129.00609 20.41626 -25.14010
Hartree 13445.07069-12304.90406 13347.39752 -39.65925 -4.64739 8.17049
E(xc) -516.39631 -516.92771 -516.33814 -0.39675 0.09940 -0.22564
Local -27227.51502 25075.51890-27082.34665 149.96192 -6.18056 7.62886
n-local 757.94924 760.09676 755.45641 -1.02294 -0.40795 0.92588
augment -99.28297 -96.75750 -97.17264 1.12769 -0.60444 0.64926
Kinetic 1571.23250 1571.42392 1573.14832 19.92425 -7.29834 7.67662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.2159947 -4.3832302 -2.0291347 0.9288233 1.3769687 -0.3146435
in kB 7.9466429 -6.6779143 -3.0914159 1.4150757 2.0978316 -0.4793640
external PRESSURE = -0.6075624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.643E-01 0.794E+02 0.283E+01 0.121E+00 -.797E+02 -.314E+01 -.421E-01 0.297E+00 0.318E+00 0.698E-03 0.884E-03 0.965E-03
-.322E+00 -.358E+01 0.305E+00 0.368E+00 0.394E+01 -.310E+00 -.387E-01 -.349E+00 0.793E-02 0.130E-02 0.192E-02 -.260E-03
0.531E+00 0.771E+02 -.348E+01 -.439E+00 -.774E+02 0.364E+01 -.115E+00 0.291E+00 -.167E+00 0.113E-03 0.115E-02 -.799E-04
-.355E-02 -.824E+01 0.189E+01 0.718E-01 0.820E+01 -.138E+01 -.106E+00 0.122E-01 -.521E+00 -.795E-03 0.116E-02 -.321E-03
-.275E+01 -.280E+03 0.916E+01 0.172E+01 0.281E+03 -.102E+02 0.103E+01 -.809E+00 0.116E+01 -.847E-03 0.644E-04 0.479E-03
0.192E+02 -.278E+03 -.410E+02 -.187E+02 0.280E+03 0.387E+02 -.413E+00 -.136E+01 0.237E+01 0.619E-03 -.105E-02 0.504E-03
-.215E+01 -.184E+03 0.605E+00 0.221E+01 0.184E+03 -.474E+00 -.107E+00 -.600E+00 -.163E+00 -.544E-03 0.402E-04 -.839E-03
0.714E+00 -.197E+03 0.657E-01 -.111E+01 0.196E+03 0.104E+01 0.416E+00 0.106E+01 -.111E+01 0.130E-03 0.521E-03 -.136E-02
-.115E+01 -.917E+02 -.426E+00 0.104E+01 0.920E+02 0.354E+00 0.909E-01 -.315E+00 0.894E-01 0.565E-03 0.153E-02 0.189E-03
0.204E+01 0.179E+03 0.505E+02 -.202E+01 -.177E+03 -.521E+02 -.159E-01 -.148E+01 0.156E+01 -.385E-04 -.615E-02 0.132E-02
-.526E+00 -.991E+02 -.192E+01 0.401E+00 0.992E+02 0.159E+01 0.917E-01 -.491E-01 0.310E+00 -.800E-03 0.171E-02 0.550E-03
0.280E+01 0.176E+03 -.506E+02 -.273E+01 -.175E+03 0.524E+02 -.714E-01 -.131E+01 -.174E+01 0.738E-03 -.507E-02 -.180E-02
0.501E+00 0.781E+02 0.344E+01 -.497E+00 -.784E+02 -.359E+01 -.297E-01 0.247E+00 0.166E+00 -.776E-03 -.383E-03 0.789E-03
0.258E+00 -.633E+01 -.159E+01 -.321E+00 0.650E+01 0.119E+01 0.335E-01 -.196E+00 0.372E+00 -.142E-02 0.111E-02 -.249E-03
-.550E-01 0.777E+02 -.305E+01 0.140E-01 -.779E+02 0.332E+01 0.358E-01 0.259E+00 -.286E+00 -.201E-03 -.852E-03 -.379E-04
-.671E-01 -.682E+01 0.750E+00 -.154E-01 0.685E+01 -.517E+00 0.109E+00 -.178E-01 -.220E+00 0.683E-03 0.136E-02 0.680E-04
-.132E+02 -.254E+03 0.272E+02 0.126E+02 0.256E+03 -.258E+02 0.653E+00 -.212E+01 -.150E+01 0.201E-02 -.648E-03 0.718E-03
-.743E+00 -.220E+03 0.337E+02 0.807E+00 0.219E+03 -.353E+02 -.454E-01 0.128E+01 0.159E+01 -.208E-02 -.342E-02 -.165E-02
0.195E+01 -.189E+03 0.185E+01 -.161E+01 0.189E+03 -.206E+01 -.305E+00 -.223E+00 0.163E+00 0.115E-02 0.128E-02 -.848E-03
-.194E+01 -.183E+03 -.221E+01 0.182E+01 0.184E+03 0.203E+01 0.170E+00 -.683E+00 0.115E+00 -.642E-03 0.706E-03 -.988E-03
0.105E+01 -.979E+02 0.126E+01 -.100E+01 0.978E+02 -.998E+00 -.257E-01 0.179E+00 -.257E+00 -.490E-03 0.248E-02 -.119E-03
0.243E+01 0.177E+03 0.504E+02 -.242E+01 -.175E+03 -.521E+02 -.340E-01 -.137E+01 0.169E+01 0.471E-03 -.566E-02 0.152E-02
0.745E+00 -.946E+02 -.777E+00 -.556E+00 0.948E+02 0.546E+00 -.180E+00 -.161E+00 0.208E+00 0.738E-03 0.389E-02 0.730E-03
0.211E+01 0.176E+03 -.508E+02 -.211E+01 -.175E+03 0.525E+02 -.633E-02 -.136E+01 -.162E+01 -.273E-03 -.635E-02 -.263E-02
-.584E+02 -.565E+03 -.407E+02 0.949E+02 0.573E+03 0.467E+02 -.366E+02 -.842E+01 -.599E+01 -.168E-01 -.421E-02 0.665E-02
-.257E+02 0.605E+03 0.515E+02 0.488E+02 -.627E+03 -.583E+02 -.231E+02 0.217E+02 0.684E+01 0.341E-02 -.105E-01 -.467E-02
-.257E+02 0.597E+03 -.506E+02 0.492E+02 -.618E+03 0.569E+02 -.235E+02 0.204E+02 -.629E+01 0.530E-02 -.771E-02 0.636E-02
-.253E+02 0.601E+03 0.512E+02 0.484E+02 -.622E+03 -.579E+02 -.231E+02 0.212E+02 0.675E+01 0.587E-02 -.686E-02 -.485E-02
-.252E+02 0.598E+03 -.510E+02 0.483E+02 -.619E+03 0.575E+02 -.232E+02 0.211E+02 -.656E+01 0.378E-02 -.980E-02 0.491E-02
-.948E+01 -.591E+03 0.621E+02 0.327E+02 0.607E+03 -.925E+02 -.233E+02 -.167E+02 0.303E+02 -.399E-02 -.545E-02 0.126E-01
-.177E+02 -.177E+03 -.266E+02 0.192E+02 0.174E+03 0.270E+02 -.151E+01 0.310E+01 -.430E+00 0.607E-03 -.312E-02 0.225E-02
0.405E+02 0.103E+03 -.316E+02 -.457E+02 -.103E+03 0.363E+02 0.520E+01 0.576E+00 -.472E+01 0.432E-03 -.132E-02 -.370E-03
0.412E+02 0.104E+03 0.306E+02 -.465E+02 -.105E+03 -.352E+02 0.526E+01 0.768E+00 0.465E+01 0.432E-03 -.121E-02 0.329E-03
0.406E+02 0.104E+03 -.313E+02 -.458E+02 -.104E+03 0.360E+02 0.520E+01 0.674E+00 -.470E+01 0.899E-03 -.107E-02 -.495E-03
0.409E+02 0.102E+03 0.312E+02 -.461E+02 -.103E+03 -.359E+02 0.523E+01 0.642E+00 0.470E+01 0.128E-02 -.113E-02 0.104E-02
0.649E+02 -.130E+03 -.243E+02 -.718E+02 0.134E+03 0.263E+02 0.689E+01 -.397E+01 -.193E+01 -.193E-02 0.362E-03 0.456E-03
0.668E+02 -.127E+03 -.358E+02 -.730E+02 0.131E+03 0.395E+02 0.627E+01 -.395E+01 -.362E+01 -.220E-02 0.114E-02 0.172E-02
0.170E+00 -.979E+02 0.137E+02 -.212E+00 0.100E+03 -.157E+02 0.685E-01 -.220E+01 0.199E+01 -.115E-03 0.698E-04 0.247E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.460E+02 -.235E+02 -.425E-13 0.142E-13 0.320E-13 -.119E+03 0.461E+02 0.235E+02 -.273E-02 -.606E-01 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25902 6.17601 1.94687 0.014808 0.026984 0.004546
1.24420 8.11407 0.60080 0.007963 0.005718 0.001778
3.17878 6.20795 3.34043 -0.022910 -0.003701 -0.010716
3.16851 8.16803 4.66697 -0.038571 -0.034579 -0.013006
1.13955 13.86495 1.90985 0.006714 -0.031002 0.081471
3.00489 14.00973 3.34082 0.094538 0.005364 0.029464
1.18783 11.92853 0.62160 -0.042641 0.036085 -0.034330
3.08700 12.07302 4.67694 0.015303 -0.030350 -0.002883
1.22571 10.02162 1.96954 -0.019085 0.001238 0.016316
1.29838 4.19233 0.62820 0.000393 0.048087 -0.026053
3.14213 10.12372 3.32335 -0.034905 -0.010765 -0.025117
3.21385 4.21442 4.66249 -0.006421 0.047993 0.000010
5.09229 6.19728 1.94534 -0.027606 -0.014744 0.018554
5.07143 8.15149 0.62294 -0.031331 -0.023893 -0.024358
7.00426 6.20123 3.34068 -0.005519 -0.017253 -0.018050
6.97767 8.14846 4.67044 0.027171 0.014201 0.012703
4.95656 13.84335 1.98111 0.057453 -0.059258 -0.042020
6.90490 13.95947 3.28924 0.016353 0.067417 0.060850
5.04594 12.02141 0.53668 0.042157 -0.006096 -0.048998
6.97197 12.01761 4.64055 0.048065 -0.014379 -0.062600
5.04227 10.10912 1.93918 0.022850 -0.003118 0.000958
5.13157 4.21070 0.62241 -0.024250 0.030546 -0.020592
6.95850 10.07500 3.30375 0.009963 0.049902 -0.023472
7.04740 4.21595 4.66088 -0.006721 0.002222 0.024174
7.03535 15.41598 4.12752 -0.090962 -0.035802 0.025672
1.37276 2.88036 1.69462 -0.018319 -0.001772 0.013449
3.29347 2.91618 3.57937 -0.025553 -0.022627 -0.015870
5.20528 2.90282 1.69382 0.000629 -0.006393 0.031101
7.12255 2.91571 3.58058 -0.017862 -0.023544 -0.027631
3.70795 16.75654 1.89315 -0.048923 0.003504 -0.053958
3.96025 15.50469 2.30847 -0.035557 -0.083595 0.051591
0.61852 2.82911 2.35907 0.003870 -0.027527 -0.011050
2.53129 2.83741 2.92743 0.019041 -0.002284 0.005544
4.44984 2.83741 2.35574 0.006941 0.005345 -0.021578
6.36550 2.85481 2.92072 0.000276 -0.028400 0.001994
6.19948 15.86639 4.34583 0.071559 -0.076855 0.057722
2.96385 17.20485 2.33787 0.005125 0.029408 0.069831
1.13086 14.99175 0.92793 0.025962 0.183921 -0.025448
-----------------------------------------------------------------------------------
total drift: 0.009362 -0.000037 0.032999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4889836553 eV
energy without entropy= -205.4929632846 energy(sigma->0) = -205.49031020
d Force = 0.4200776E-02[ 0.277E-02, 0.563E-02] d Energy = 0.4256963E-02-0.562E-04
d Force =-0.7152519E+00[-0.718E+00,-0.712E+00] d Ewald =-0.7152568E+00 0.493E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004257 1 .order -0.004201 -0.005629 -0.002773
(g-gl).g = 0.160E-01 g.g = 0.162E-01 gl.gl = 0.349E-01
g(Force) = 0.162E-01 g(Stress)= 0.000E+00 ortho = 0.970E-03
gamma = 0.45833
trial = 0.33793
opt step = 0.60856 (harmonic = 0.66609) maximal distance =0.01379061
next E = -205.490123 (d E = -0.00540)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8307939E-03 (-0.1780630E-01)
number of electron 142.0000065 magnetization
augmentation part -1.4395202 magnetization
free energy = -0.205489810911E+03 energy without entropy= -0.205493772904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5818042E-03 (-0.7215282E-03)
number of electron 142.0000065 magnetization
augmentation part -1.4392724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
0.9376
free energy = -0.205490392715E+03 energy without entropy= -0.205494351094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1771743E-04 (-0.3962736E-04)
number of electron 142.0000066 magnetization
augmentation part -1.4388322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
1.1318 1.1318
free energy = -0.205490374997E+03 energy without entropy= -0.205494334886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9147183E-05 (-0.4511137E-05)
number of electron 142.0000066 magnetization
augmentation part -1.4388322 magnetization
free energy = -0.205490365850E+03 energy without entropy= -0.205494327093E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
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21 -88.3830 22 -88.7690 23 -88.3507 24 -88.7722 25 -75.6473
26 -75.6371 27 -75.6539 28 -75.6384 29 -75.6427 30 -77.0062
31 -33.0380 32 -38.9305 33 -38.9418 34 -38.9249 35 -38.9357
36 -39.8940 37 -40.7813 38 -35.8077
E-fermi : 0.8389 XC(G=0): -5.6899 alpha+bet : -6.1902
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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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
19.018 26.537 0.001 0.001 -0.000 0.001 0.002 -0.000
26.537 37.034 0.001 0.001 -0.000 0.002 0.002 -0.000
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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 51.43467 51.43467 51.43467
Ewald 12022.26367-14543.54946 11966.70914 -129.59067 20.68101 -25.54333
Hartree 13445.47328-12305.49549 13348.35351 -39.76603 -4.57956 8.19880
E(xc) -516.39801 -516.93613 -516.34251 -0.39709 0.09948 -0.22490
Local -27227.58322 25075.60301-27083.72942 150.53809 -6.46883 7.88999
n-local 757.90013 760.19530 755.47276 -1.01800 -0.40690 0.90042
augment -99.27251 -96.76013 -97.16153 1.13170 -0.60665 0.65323
Kinetic 1571.34086 1571.33246 1573.21209 19.94340 -7.31582 7.74714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.1588569 -4.1757879 -2.0512915 0.8413930 1.4027345 -0.3786533
in kB 7.8595928 -6.3618729 -3.1251721 1.2818743 2.1370861 -0.5768838
external PRESSURE = -0.5424841 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.651E+02 -.130E+03 -.245E+02 -.720E+02 0.134E+03 0.266E+02 0.693E+01 -.400E+01 -.197E+01 0.720E-03 0.217E-02 -.473E-03
0.671E+02 -.127E+03 -.358E+02 -.735E+02 0.131E+03 0.395E+02 0.634E+01 -.399E+01 -.364E+01 -.217E-02 0.278E-02 -.452E-03
0.173E+00 -.980E+02 0.136E+02 -.211E+00 0.100E+03 -.156E+02 0.619E-01 -.221E+01 0.198E+01 -.981E-03 -.201E-02 -.181E-02
-----------------------------------------------------------------------------------------------
0.119E+03 -.461E+02 -.234E+02 -.169E-13 -.313E-12 0.533E-14 -.119E+03 0.462E+02 0.235E+02 -.618E-02 -.628E-01 -.534E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25880 6.17728 1.94699 0.013667 0.013984 -0.000658
1.24477 8.11555 0.60115 -0.001871 -0.004233 -0.001895
3.17849 6.20887 3.34053 -0.026277 -0.016951 -0.015646
3.16730 8.16789 4.66609 -0.029304 -0.027743 -0.006027
1.13882 13.86641 1.90853 0.022672 -0.022493 0.088342
3.00552 14.00739 3.33958 0.093107 0.010349 0.018200
1.18779 11.92963 0.62052 -0.043880 0.042133 -0.037270
3.08760 12.07315 4.67687 0.019935 -0.032679 0.003447
1.22550 10.02329 1.96853 -0.022469 -0.000086 0.027222
1.29802 4.19178 0.62813 0.003214 0.078096 -0.045185
3.14098 10.12408 3.32373 -0.029068 -0.007171 -0.033194
3.21393 4.21441 4.66169 -0.010763 0.070947 0.030596
5.09160 6.19724 1.94556 -0.026204 -0.009957 0.015609
5.06985 8.15141 0.62250 -0.019617 -0.019939 -0.025176
7.00364 6.20047 3.34081 -0.002476 -0.010181 -0.021860
6.97784 8.14797 4.67079 0.020118 0.022460 0.011046
4.95939 13.84350 1.98071 0.042787 -0.061680 -0.045383
6.90619 13.95951 3.28974 0.006681 0.066479 0.052849
5.04829 12.02166 0.53471 0.020825 0.000532 -0.036859
6.97249 12.01698 4.63830 0.060675 -0.008153 -0.049386
5.04086 10.11028 1.93842 0.035448 -0.013429 0.004861
5.13145 4.21050 0.62273 -0.026335 0.054603 -0.046061
6.95843 10.07559 3.30343 0.002266 0.027260 -0.037770
7.04681 4.21525 4.65998 -0.000259 0.023045 0.053102
7.03305 15.41526 4.12860 -0.012336 -0.071155 0.015034
1.37330 2.88035 1.69371 -0.067382 -0.023770 0.080964
3.29406 2.91626 3.58055 -0.086252 -0.051792 -0.101482
5.20594 2.90322 1.69285 -0.054641 -0.035522 0.105473
7.12308 2.91530 3.58144 -0.075186 -0.051483 -0.104024
3.70804 16.75511 1.89609 0.035838 -0.023182 -0.117267
3.96024 15.50349 2.30971 -0.024561 -0.112164 0.062500
0.61772 2.82757 2.35955 0.054684 -0.019601 -0.054444
2.53049 2.83686 2.92646 0.080845 0.006235 0.056200
4.44899 2.83700 2.35626 0.061746 0.011732 -0.066523
6.36471 2.85367 2.91993 0.054274 -0.022282 0.045546
6.19951 15.86474 4.34907 -0.008601 -0.039164 0.074355
2.96491 17.20266 2.33766 -0.084637 0.083422 0.125096
1.13313 14.99788 0.93130 0.023338 0.173535 -0.024328
-----------------------------------------------------------------------------------
total drift: -0.003973 -0.001969 0.050214
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4903658502 eV
energy without entropy= -205.4943270933 energy(sigma->0) = -205.49168626
d Force = 0.1350380E-02[ 0.480E-03, 0.222E-02] d Energy = 0.1382195E-02-0.318E-04
d Force =-0.5770056E+00[-0.579E+00,-0.575E+00] d Ewald =-0.5770079E+00 0.237E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4080346E-02 (-0.2635518E-01)
number of electron 142.0000062 magnetization
augmentation part -1.4378962 magnetization
free energy = -0.205494455343E+03 energy without entropy= -0.205498434096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.8352647E-03 (-0.9869295E-03)
number of electron 142.0000062 magnetization
augmentation part -1.4373056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
0.9395
free energy = -0.205495290608E+03 energy without entropy= -0.205499282210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.6002227E-04 (-0.3350597E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4381648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3334
1.0239 1.6429
free energy = -0.205495230585E+03 energy without entropy= -0.205499228070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4366195E-05 (-0.1605899E-04)
number of electron 142.0000062 magnetization
augmentation part -1.4380083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
1.9862 1.0415 1.0415
free energy = -0.205495226219E+03 energy without entropy= -0.205499220360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.4392168E-06 (-0.3618769E-05)
number of electron 142.0000062 magnetization
augmentation part -1.4380083 magnetization
free energy = -0.205495225780E+03 energy without entropy= -0.205499218551E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3667 2 -88.3695 3 -88.3768 4 -88.3951 5 -88.1773
6 -88.0950 7 -88.1940 8 -88.5007 9 -88.3012 10 -88.7770
11 -88.3894 12 -88.7838 13 -88.3661 14 -88.3762 15 -88.3703
16 -88.3938 17 -88.0340 18 -88.7772 19 -88.3600 20 -88.1811
21 -88.3857 22 -88.7726 23 -88.3531 24 -88.7756 25 -75.6621
26 -75.6293 27 -75.6462 28 -75.6330 29 -75.6366 30 -76.9879
31 -33.0302 32 -38.9355 33 -38.9512 34 -38.9345 35 -38.9432
36 -39.9255 37 -40.7447 38 -35.7895
E-fermi : 0.8348 XC(G=0): -5.6967 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4663 2.00000
2 -20.3690 2.00000
3 -19.9562 2.00000
4 -19.8344 2.00000
5 -19.8251 2.00000
6 -19.3233 2.00000
7 -11.0366 2.00000
8 -10.5759 2.00000
9 -10.0049 2.00000
10 -9.6219 2.00000
11 -9.0955 2.00000
12 -9.0351 2.00000
13 -8.9971 2.00000
14 -8.7898 2.00000
15 -8.6492 2.00000
16 -8.4246 2.00000
17 -8.2767 2.00000
18 -8.1325 2.00000
19 -7.7968 2.00000
20 -7.7815 2.00000
21 -7.4563 2.00000
22 -7.3243 2.00000
23 -6.9831 2.00000
24 -6.7646 2.00000
25 -6.4770 2.00000
26 -6.2715 2.00000
27 -6.2436 2.00000
28 -6.0215 2.00000
29 -5.7057 2.00000
30 -5.6060 2.00000
31 -5.3089 2.00000
32 -5.2220 2.00000
33 -4.9851 2.00000
34 -4.9386 2.00000
35 -4.5694 2.00000
36 -4.4479 2.00000
37 -4.2375 2.00000
38 -3.8733 2.00000
39 -3.7033 2.00000
40 -3.6665 2.00000
41 -3.6627 2.00000
42 -3.5517 2.00000
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44 -3.2411 2.00000
45 -3.2291 2.00000
46 -3.0792 2.00000
47 -3.0596 2.00000
48 -2.8414 2.00000
49 -2.7790 2.00000
50 -2.7547 2.00000
51 -2.6271 2.00000
52 -2.3756 2.00000
53 -2.3179 2.00000
54 -2.2489 2.00000
55 -2.0627 2.00000
56 -1.8939 2.00000
57 -1.8864 2.00000
58 -1.6708 2.00000
59 -1.6419 2.00000
60 -1.4643 2.00000
61 -1.3720 2.00000
62 -1.1862 2.00000
63 -0.9946 2.00000
64 -0.9377 2.00000
65 -0.8024 2.00000
66 -0.6243 2.00000
67 -0.1265 2.00000
68 -0.1164 2.00000
69 0.3246 2.00184
70 0.4975 2.03829
71 0.6830 1.95749
72 1.3721 -0.00097
73 1.7062 -0.00000
74 1.7985 -0.00000
75 1.8277 -0.00000
76 1.8951 -0.00000
77 2.0527 -0.00000
78 2.1972 -0.00000
79 2.3662 -0.00000
80 2.5327 -0.00000
81 2.8224 -0.00000
82 2.8957 -0.00000
83 2.9408 -0.00000
84 3.1114 -0.00000
85 3.2045 -0.00000
86 3.5648 -0.00000
87 3.5735 -0.00000
88 3.5981 -0.00000
89 3.6362 -0.00000
90 3.7481 -0.00000
91 3.8636 -0.00000
92 4.0394 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4661 2.00000
2 -20.2101 2.00000
3 -20.2082 2.00000
4 -19.9560 2.00000
5 -19.4669 2.00000
6 -19.4653 2.00000
7 -10.5269 2.00000
8 -10.4857 2.00000
9 -10.1595 2.00000
10 -10.0024 2.00000
11 -9.7192 2.00000
12 -9.3867 2.00000
13 -9.3101 2.00000
14 -8.7100 2.00000
15 -8.6978 2.00000
16 -8.0223 2.00000
17 -8.0126 2.00000
18 -8.0010 2.00000
19 -7.8485 2.00000
20 -7.4042 2.00000
21 -7.2071 2.00000
22 -7.1119 2.00000
23 -6.9283 2.00000
24 -6.7455 2.00000
25 -6.5744 2.00000
26 -6.3708 2.00000
27 -6.1432 2.00000
28 -6.1400 2.00000
29 -5.8393 2.00000
30 -5.5938 2.00000
31 -5.4159 2.00000
32 -5.0454 2.00000
33 -4.7594 2.00000
34 -4.5722 2.00000
35 -4.2630 2.00000
36 -4.0531 2.00000
37 -4.0402 2.00000
38 -3.9170 2.00000
39 -3.7614 2.00000
40 -3.5597 2.00000
41 -3.5420 2.00000
42 -3.4837 2.00000
43 -3.4700 2.00000
44 -3.3597 2.00000
45 -3.3105 2.00000
46 -3.1461 2.00000
47 -3.0493 2.00000
48 -2.8225 2.00000
49 -2.7167 2.00000
50 -2.6908 2.00000
51 -2.6530 2.00000
52 -2.5292 2.00000
53 -2.4508 2.00000
54 -2.3986 2.00000
55 -2.3199 2.00000
56 -2.0169 2.00000
57 -1.9546 2.00000
58 -1.7891 2.00000
59 -1.7634 2.00000
60 -1.7234 2.00000
61 -1.5293 2.00000
62 -1.4072 2.00000
63 -1.3347 2.00000
64 -1.3156 2.00000
65 -1.0889 2.00000
66 -0.8666 2.00000
67 -0.8247 2.00000
68 -0.7182 2.00000
69 -0.4457 2.00000
70 -0.1763 2.00000
71 0.0144 2.00000
72 1.8333 -0.00000
73 1.8761 -0.00000
74 2.0683 -0.00000
75 2.1957 -0.00000
76 2.4060 -0.00000
77 2.5922 -0.00000
78 2.6984 -0.00000
79 2.8324 -0.00000
80 2.9615 -0.00000
81 3.3371 -0.00000
82 3.5049 -0.00000
83 3.5768 -0.00000
84 3.6491 -0.00000
85 3.6914 -0.00000
86 3.8529 -0.00000
87 3.8739 -0.00000
88 4.0228 -0.00000
89 4.1163 -0.00000
90 4.1862 -0.00000
91 4.2976 -0.00000
92 4.3424 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4660 2.00000
2 -20.3381 2.00000
3 -19.9553 2.00000
4 -19.8325 2.00000
5 -19.8232 2.00000
6 -19.3660 2.00000
7 -10.5757 2.00000
8 -10.2086 2.00000
9 -9.8188 2.00000
10 -9.4535 2.00000
11 -9.2118 2.00000
12 -9.0189 2.00000
13 -8.9344 2.00000
14 -8.9029 2.00000
15 -8.8777 2.00000
16 -8.7694 2.00000
17 -8.6251 2.00000
18 -8.3926 2.00000
19 -8.0484 2.00000
20 -7.9959 2.00000
21 -7.7078 2.00000
22 -7.2565 2.00000
23 -6.9863 2.00000
24 -6.8689 2.00000
25 -6.5355 2.00000
26 -6.3060 2.00000
27 -5.9995 2.00000
28 -5.9474 2.00000
29 -5.7890 2.00000
30 -5.5046 2.00000
31 -5.4866 2.00000
32 -5.4558 2.00000
33 -5.3117 2.00000
34 -5.0023 2.00000
35 -4.6182 2.00000
36 -4.5090 2.00000
37 -4.2740 2.00000
38 -4.2166 2.00000
39 -4.2031 2.00000
40 -3.9612 2.00000
41 -3.7581 2.00000
42 -3.4885 2.00000
43 -3.4578 2.00000
44 -3.3923 2.00000
45 -3.2007 2.00000
46 -3.1641 2.00000
47 -3.0432 2.00000
48 -2.8699 2.00000
49 -2.6343 2.00000
50 -2.5132 2.00000
51 -2.4401 2.00000
52 -2.2082 2.00000
53 -2.0330 2.00000
54 -1.8665 2.00000
55 -1.6129 2.00000
56 -1.5635 2.00000
57 -1.4748 2.00000
58 -1.4472 2.00000
59 -1.2695 2.00000
60 -1.1765 2.00000
61 -1.0608 2.00000
62 -0.9090 2.00000
63 -0.8499 2.00000
64 -0.7491 2.00000
65 -0.5605 2.00000
66 -0.4748 2.00000
67 -0.3581 2.00000
68 -0.3192 2.00000
69 -0.2102 2.00000
70 0.0422 2.00000
71 0.3064 2.00120
72 1.4547 -0.00011
73 1.9175 -0.00000
74 2.4004 -0.00000
75 2.5171 -0.00000
76 2.6114 -0.00000
77 2.6392 -0.00000
78 2.6790 -0.00000
79 2.7999 -0.00000
80 2.8584 -0.00000
81 2.9569 -0.00000
82 3.0824 -0.00000
83 3.1596 -0.00000
84 3.3442 -0.00000
85 3.4913 -0.00000
86 3.5710 -0.00000
87 3.7980 -0.00000
88 3.9045 -0.00000
89 3.9465 -0.00000
90 4.0303 -0.00000
91 4.1291 -0.00000
92 4.3147 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4657 2.00000
2 -20.1863 2.00000
3 -20.1845 2.00000
4 -19.9551 2.00000
5 -19.4943 2.00000
6 -19.4928 2.00000
7 -10.1510 2.00000
8 -10.0439 2.00000
9 -9.8955 2.00000
10 -9.6352 2.00000
11 -9.5208 2.00000
12 -9.1808 2.00000
13 -9.1467 2.00000
14 -8.8676 2.00000
15 -8.8453 2.00000
16 -8.6245 2.00000
17 -8.6022 2.00000
18 -8.5347 2.00000
19 -8.5154 2.00000
20 -8.0756 2.00000
21 -8.0692 2.00000
22 -7.4733 2.00000
23 -6.9010 2.00000
24 -6.8825 2.00000
25 -6.1252 2.00000
26 -5.7964 2.00000
27 -5.6925 2.00000
28 -5.5326 2.00000
29 -5.4166 2.00000
30 -5.2326 2.00000
31 -5.1622 2.00000
32 -5.0458 2.00000
33 -4.9468 2.00000
34 -4.7062 2.00000
35 -4.5126 2.00000
36 -4.4202 2.00000
37 -4.2074 2.00000
38 -4.0892 2.00000
39 -3.8650 2.00000
40 -3.8456 2.00000
41 -3.7830 2.00000
42 -3.7298 2.00000
43 -3.6648 2.00000
44 -3.4913 2.00000
45 -3.2444 2.00000
46 -3.0984 2.00000
47 -3.0795 2.00000
48 -2.9751 2.00000
49 -2.8806 2.00000
50 -2.7765 2.00000
51 -2.6680 2.00000
52 -2.5284 2.00000
53 -2.4857 2.00000
54 -2.2904 2.00000
55 -2.2294 2.00000
56 -2.0794 2.00000
57 -1.9956 2.00000
58 -1.7492 2.00000
59 -1.5422 2.00000
60 -1.4649 2.00000
61 -1.2963 2.00000
62 -1.2268 2.00000
63 -1.0872 2.00000
64 -0.9627 2.00000
65 -0.8824 2.00000
66 -0.8155 2.00000
67 -0.6118 2.00000
68 -0.4486 2.00000
69 -0.3360 2.00000
70 -0.1479 2.00000
71 0.2771 2.00058
72 2.2742 -0.00000
73 2.4861 -0.00000
74 2.7068 -0.00000
75 2.7515 -0.00000
76 2.8515 -0.00000
77 2.9134 -0.00000
78 2.9756 -0.00000
79 3.1594 -0.00000
80 3.2512 -0.00000
81 3.4361 -0.00000
82 3.5597 -0.00000
83 3.7005 -0.00000
84 3.8476 -0.00000
85 3.9804 -0.00000
86 4.0842 -0.00000
87 4.1468 -0.00000
88 4.2400 -0.00000
89 4.2884 -0.00000
90 4.3759 -0.00000
91 4.5447 -0.00000
92 4.5857 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.538 0.001 0.001 -0.000 0.001 0.002 -0.000
26.538 37.035 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.269 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.269 0.000 -0.001 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.960 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.851
total augmentation occupancy for first ion, spin component: 1
5.565 -2.083 0.018 0.024 0.005 -0.005 -0.006 -0.002
-2.083 0.892 -0.022 -0.027 -0.002 0.005 0.006 0.001
0.018 -0.022 2.978 0.003 -0.008 -0.667 0.001 0.003
0.024 -0.027 0.003 2.906 -0.004 0.001 -0.653 0.002
0.005 -0.002 -0.008 -0.004 2.907 0.003 0.002 -0.645
-0.005 0.005 -0.667 0.001 0.003 0.158 -0.001 -0.001
-0.006 0.006 0.001 -0.653 0.002 -0.001 0.154 -0.000
-0.002 0.001 0.003 0.002 -0.645 -0.001 -0.000 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12023.81716-14544.92623 11967.43273 -129.19935 21.22749 -25.77877
Hartree 13446.26294-12306.01116 13348.70110 -39.76375 -4.59934 8.23609
E(xc) -516.40233 -516.93459 -516.34160 -0.39731 0.09410 -0.22644
Local -27229.83166 25077.38961-27084.70004 150.21829 -6.91834 8.01088
n-local 757.87512 760.13199 755.35424 -0.98865 -0.30478 0.89639
augment -99.26424 -96.75421 -97.15596 1.12925 -0.61271 0.65695
Kinetic 1571.43581 1571.25152 1573.17820 19.86885 -7.37482 7.86578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3274615 -4.4184066 -2.0966499 0.8673340 1.5116000 -0.3391196
in kB 8.1164642 -6.7315061 -3.1942763 1.3213958 2.3029443 -0.5166536
external PRESSURE = -0.6031060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.843E-01 0.795E+02 0.291E+01 -.207E-01 -.797E+02 -.321E+01 -.587E-01 0.262E+00 0.295E+00 0.656E-03 0.290E-04 0.906E-04
-.176E+00 -.359E+01 0.221E+00 0.221E+00 0.394E+01 -.240E+00 -.618E-01 -.360E+00 0.197E-01 0.626E-03 -.730E-03 -.113E-03
0.529E+00 0.773E+02 -.345E+01 -.443E+00 -.776E+02 0.360E+01 -.113E+00 0.255E+00 -.167E+00 -.142E-03 -.135E-03 0.168E-03
-.121E+00 -.818E+01 0.193E+01 0.186E+00 0.812E+01 -.141E+01 -.786E-01 0.487E-01 -.519E+00 -.604E-03 -.112E-02 0.116E-04
-.282E+01 -.280E+03 0.956E+01 0.181E+01 0.281E+03 -.105E+02 0.105E+01 -.730E+00 0.102E+01 -.171E-02 0.114E-02 0.101E-02
0.194E+02 -.278E+03 -.408E+02 -.189E+02 0.279E+03 0.385E+02 -.439E+00 -.141E+01 0.234E+01 0.426E-03 0.123E-02 0.483E-03
-.227E+01 -.184E+03 0.489E+00 0.233E+01 0.184E+03 -.392E+00 -.900E-01 -.568E+00 -.122E+00 -.961E-03 -.156E-04 -.582E-03
0.714E+00 -.197E+03 -.187E+00 -.111E+01 0.196E+03 0.126E+01 0.413E+00 0.103E+01 -.106E+01 0.127E-03 0.574E-03 -.359E-03
-.112E+01 -.918E+02 -.337E+00 0.101E+01 0.921E+02 0.288E+00 0.894E-01 -.301E+00 0.688E-01 -.146E-03 -.194E-03 0.393E-03
0.209E+01 0.179E+03 0.503E+02 -.207E+01 -.177E+03 -.519E+02 -.173E-01 -.149E+01 0.161E+01 0.304E-04 0.217E-02 -.921E-03
-.658E+00 -.990E+02 -.188E+01 0.522E+00 0.990E+02 0.155E+01 0.125E+00 -.662E-01 0.301E+00 -.561E-03 -.682E-04 0.242E-03
0.282E+01 0.176E+03 -.505E+02 -.276E+01 -.175E+03 0.522E+02 -.743E-01 -.132E+01 -.174E+01 0.171E-03 0.201E-02 0.339E-03
0.367E+00 0.781E+02 0.346E+01 -.371E+00 -.784E+02 -.361E+01 -.144E-01 0.259E+00 0.156E+00 -.567E-03 -.742E-03 0.118E-03
0.106E+00 -.623E+01 -.160E+01 -.171E+00 0.641E+01 0.121E+01 0.639E-01 -.186E+00 0.376E+00 -.536E-03 -.900E-03 -.109E-03
-.581E-01 0.777E+02 -.302E+01 0.227E-01 -.780E+02 0.330E+01 0.372E-01 0.287E+00 -.289E+00 0.185E-03 -.711E-03 0.130E-03
0.438E-01 -.667E+01 0.777E+00 -.125E+00 0.669E+01 -.534E+00 0.851E-01 0.533E-02 -.240E+00 0.675E-03 -.485E-03 0.758E-04
-.130E+02 -.254E+03 0.274E+02 0.124E+02 0.256E+03 -.259E+02 0.596E+00 -.213E+01 -.150E+01 0.152E-02 0.118E-02 0.476E-03
-.130E+01 -.220E+03 0.341E+02 0.131E+01 0.219E+03 -.356E+02 -.271E-01 0.122E+01 0.156E+01 -.638E-03 0.247E-02 0.126E-02
0.209E+01 -.189E+03 0.175E+01 -.175E+01 0.189E+03 -.196E+01 -.337E+00 -.211E+00 0.183E+00 0.922E-03 0.158E-02 -.360E-03
-.204E+01 -.183E+03 -.224E+01 0.191E+01 0.184E+03 0.206E+01 0.185E+00 -.659E+00 0.147E+00 -.308E-03 0.153E-02 -.497E-03
0.108E+01 -.978E+02 0.122E+01 -.103E+01 0.976E+02 -.982E+00 -.207E-01 0.159E+00 -.241E+00 0.256E-03 0.630E-03 0.131E-03
0.246E+01 0.177E+03 0.503E+02 -.245E+01 -.175E+03 -.520E+02 -.333E-01 -.138E+01 0.169E+01 -.736E-04 0.105E-02 -.129E-03
0.924E+00 -.940E+02 -.682E+00 -.723E+00 0.943E+02 0.452E+00 -.207E+00 -.259E+00 0.185E+00 0.645E-03 0.132E-02 0.290E-03
0.211E+01 0.177E+03 -.508E+02 -.210E+01 -.175E+03 0.525E+02 -.353E-02 -.137E+01 -.161E+01 -.185E-03 0.262E-03 -.550E-03
-.587E+02 -.565E+03 -.407E+02 0.952E+02 0.574E+03 0.465E+02 -.365E+02 -.845E+01 -.579E+01 -.674E-03 -.819E-03 0.202E-02
-.257E+02 0.605E+03 0.515E+02 0.487E+02 -.626E+03 -.583E+02 -.230E+02 0.216E+02 0.683E+01 -.193E-02 0.910E-03 0.249E-02
-.256E+02 0.597E+03 -.506E+02 0.490E+02 -.618E+03 0.569E+02 -.234E+02 0.205E+02 -.635E+01 -.140E-02 0.104E-02 -.273E-02
-.252E+02 0.601E+03 0.512E+02 0.483E+02 -.622E+03 -.579E+02 -.231E+02 0.211E+02 0.672E+01 -.575E-03 0.108E-03 0.319E-02
-.252E+02 0.598E+03 -.510E+02 0.483E+02 -.619E+03 0.575E+02 -.231E+02 0.210E+02 -.655E+01 -.243E-02 -.152E-02 -.364E-02
-.962E+01 -.591E+03 0.620E+02 0.330E+02 0.608E+03 -.923E+02 -.234E+02 -.166E+02 0.302E+02 -.581E-03 0.119E-02 -.450E-04
-.175E+02 -.178E+03 -.265E+02 0.189E+02 0.174E+03 0.270E+02 -.147E+01 0.309E+01 -.465E+00 0.873E-03 -.634E-03 0.651E-03
0.404E+02 0.103E+03 -.315E+02 -.456E+02 -.104E+03 0.362E+02 0.518E+01 0.597E+00 -.470E+01 -.949E-03 0.133E-03 0.825E-03
0.411E+02 0.104E+03 0.306E+02 -.463E+02 -.105E+03 -.352E+02 0.524E+01 0.767E+00 0.463E+01 0.133E-03 0.254E-03 0.605E-04
0.406E+02 0.104E+03 -.312E+02 -.457E+02 -.104E+03 0.358E+02 0.519E+01 0.678E+00 -.468E+01 0.401E-03 0.226E-03 -.184E-03
0.408E+02 0.103E+03 0.311E+02 -.459E+02 -.103E+03 -.358E+02 0.521E+01 0.647E+00 0.468E+01 0.834E-03 0.194E-03 0.674E-03
0.652E+02 -.130E+03 -.249E+02 -.722E+02 0.135E+03 0.270E+02 0.697E+01 -.403E+01 -.202E+01 0.109E-02 -.544E-03 -.407E-03
0.669E+02 -.127E+03 -.357E+02 -.732E+02 0.131E+03 0.394E+02 0.629E+01 -.396E+01 -.361E+01 -.219E-03 0.555E-04 -.111E-03
0.179E+00 -.981E+02 0.136E+02 -.212E+00 0.100E+03 -.155E+02 0.536E-01 -.220E+01 0.195E+01 -.779E-03 -.152E-03 -.570E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.458E+02 -.233E+02 -.415E-13 0.101E-11 -.338E-13 -.119E+03 0.458E+02 0.233E+02 -.639E-02 0.125E-01 0.383E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25882 6.17901 1.94712 0.005111 -0.000371 -0.006085
1.24539 8.11718 0.60151 -0.016795 -0.011051 -0.001658
3.17765 6.20961 3.34036 -0.027585 -0.026478 -0.018198
3.16535 8.16720 4.66496 -0.015138 -0.011679 -0.001538
1.13841 13.86766 1.90869 0.041442 0.038215 0.044834
3.00801 14.00488 3.33850 0.079437 -0.009635 0.012955
1.18691 11.93169 0.61857 -0.028949 0.040150 -0.026856
3.08867 12.07268 4.67685 0.018141 -0.030051 0.009768
1.22484 10.02521 1.96788 -0.023202 0.003954 0.019244
1.29767 4.19263 0.62719 0.002807 0.045956 -0.006290
3.13910 10.12435 3.32353 -0.012176 -0.007089 -0.036763
3.21381 4.21574 4.66135 -0.016338 0.030081 0.003577
5.09032 6.19700 1.94611 -0.020233 -0.002008 0.005774
5.06766 8.15095 0.62151 -0.001564 -0.011698 -0.016473
7.00288 6.19941 3.34055 0.001438 0.008123 -0.018517
6.97843 8.14782 4.67140 0.004316 0.027354 0.001607
4.96346 13.84250 1.97940 0.027814 -0.050330 -0.045007
6.90779 13.96081 3.29132 -0.012770 0.016738 0.017663
5.05139 12.02196 0.53174 0.008058 -0.004796 -0.024208
6.97424 12.01609 4.63477 0.057617 0.006754 -0.035775
5.03992 10.11136 1.93765 0.035263 -0.020121 -0.001791
5.13081 4.21130 0.62222 -0.023273 0.020760 -0.015082
6.95839 10.07679 3.30235 -0.006241 -0.010023 -0.045743
7.04613 4.21488 4.65995 0.001736 -0.003791 0.027822
7.03017 15.41309 4.13014 0.073415 -0.053990 0.031261
1.37265 2.87990 1.69419 -0.036595 0.011123 0.019258
3.29311 2.91536 3.57999 -0.043090 -0.012498 -0.035614
5.20566 2.90301 1.69372 -0.024903 -0.004601 0.041132
7.12228 2.91386 3.58046 -0.039618 -0.025059 -0.040533
3.70882 16.75302 1.89725 -0.021201 -0.030957 -0.058237
3.95976 15.50000 2.31233 -0.020808 -0.047190 0.031207
0.61783 2.82543 2.35907 0.027751 -0.013802 -0.036154
2.53111 2.83633 2.92641 0.039387 0.004667 0.027057
4.44917 2.83675 2.35559 0.028779 0.009257 -0.038948
6.36483 2.85195 2.91987 0.019975 -0.021116 0.019021
6.19939 15.86210 4.35420 -0.081701 -0.003028 0.092274
2.96452 17.20171 2.33979 -0.019713 0.040245 0.086059
1.13619 15.00822 0.93473 0.019407 0.107984 0.018957
-----------------------------------------------------------------------------------
total drift: 0.021554 -0.007231 0.060902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4952257800 eV
energy without entropy= -205.4992185511 energy(sigma->0) = -205.49655670
d Force = 0.4839851E-02[ 0.368E-02, 0.600E-02] d Energy = 0.4859930E-02-0.201E-04
d Force =-0.9002976E+00[-0.902E+00,-0.898E+00] d Ewald =-0.9002978E+00 0.270E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004860 1 .order -0.004840 -0.005997 -0.003683
(g-gl).g = 0.129E-01 g.g = 0.139E-01 gl.gl = 0.162E-01
g(Force) = 0.139E-01 g(Stress)= 0.000E+00 ortho = 0.177E-02
gamma = 0.79473
trial = 0.39205
opt step = 1.01590 (harmonic = 1.01590) maximal distance =0.02680097
next E = -205.498136 (d E = -0.00777)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1036520E-02 (-0.6691866E-01)
number of electron 142.0000057 magnetization
augmentation part -1.4365806 magnetization
free energy = -0.205496262740E+03 energy without entropy= -0.205500285105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2119274E-02 (-0.2508394E-02)
number of electron 142.0000057 magnetization
augmentation part -1.4358249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
0.9376
free energy = -0.205498382014E+03 energy without entropy= -0.205502429095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1489482E-03 (-0.8467778E-04)
number of electron 142.0000057 magnetization
augmentation part -1.4372610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
1.0260 1.6386
free energy = -0.205498233066E+03 energy without entropy= -0.205502290481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1223428E-04 (-0.4292655E-04)
number of electron 142.0000057 magnetization
augmentation part -1.4370090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
1.9371 1.0156 1.0156
free energy = -0.205498220831E+03 energy without entropy= -0.205502272408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3509054E-05 (-0.8328738E-05)
number of electron 142.0000057 magnetization
augmentation part -1.4370090 magnetization
free energy = -0.205498217322E+03 energy without entropy= -0.205502267157E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3732 2 -88.3758 3 -88.3829 4 -88.4017 5 -88.1910
6 -88.0982 7 -88.2035 8 -88.5048 9 -88.3078 10 -88.7840
11 -88.3960 12 -88.7904 13 -88.3727 14 -88.3816 15 -88.3765
16 -88.4007 17 -88.0319 18 -88.7798 19 -88.3650 20 -88.1834
21 -88.3912 22 -88.7801 23 -88.3585 24 -88.7828 25 -75.6865
26 -75.6163 27 -75.6346 28 -75.6245 29 -75.6266 30 -76.9657
31 -33.0199 32 -38.9404 33 -38.9634 34 -38.9472 35 -38.9529
36 -39.9806 37 -40.6896 38 -35.7636
E-fermi : 0.8266 XC(G=0): -5.6946 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4227 2.00000
2 -20.3617 2.00000
3 -20.0042 2.00000
4 -19.8267 2.00000
5 -19.8154 2.00000
6 -19.3126 2.00000
7 -11.0428 2.00000
8 -10.5822 2.00000
9 -10.0013 2.00000
10 -9.6017 2.00000
11 -9.1015 2.00000
12 -9.0394 2.00000
13 -9.0020 2.00000
14 -8.8002 2.00000
15 -8.6506 2.00000
16 -8.4355 2.00000
17 -8.2818 2.00000
18 -8.1312 2.00000
19 -7.8093 2.00000
20 -7.7812 2.00000
21 -7.4629 2.00000
22 -7.3228 2.00000
23 -6.9901 2.00000
24 -6.7717 2.00000
25 -6.4766 2.00000
26 -6.2742 2.00000
27 -6.2446 2.00000
28 -6.0289 2.00000
29 -5.7036 2.00000
30 -5.6060 2.00000
31 -5.3061 2.00000
32 -5.2125 2.00000
33 -4.9893 2.00000
34 -4.9404 2.00000
35 -4.5612 2.00000
36 -4.4285 2.00000
37 -4.2283 2.00000
38 -3.8805 2.00000
39 -3.7053 2.00000
40 -3.6568 2.00000
41 -3.6539 2.00000
42 -3.5657 2.00000
43 -3.3413 2.00000
44 -3.2355 2.00000
45 -3.2254 2.00000
46 -3.0815 2.00000
47 -3.0670 2.00000
48 -2.8420 2.00000
49 -2.7824 2.00000
50 -2.7592 2.00000
51 -2.6294 2.00000
52 -2.3825 2.00000
53 -2.3227 2.00000
54 -2.2506 2.00000
55 -2.0667 2.00000
56 -1.9002 2.00000
57 -1.8923 2.00000
58 -1.6768 2.00000
59 -1.6455 2.00000
60 -1.4725 2.00000
61 -1.3782 2.00000
62 -1.1896 2.00000
63 -0.9993 2.00000
64 -0.9431 2.00000
65 -0.8063 2.00000
66 -0.6272 2.00000
67 -0.1339 2.00000
68 -0.1207 2.00000
69 0.3180 2.00191
70 0.4914 2.03922
71 0.6754 1.95583
72 1.3677 -0.00088
73 1.7026 -0.00000
74 1.7941 -0.00000
75 1.8212 -0.00000
76 1.8885 -0.00000
77 2.0463 -0.00000
78 2.1913 -0.00000
79 2.3599 -0.00000
80 2.5324 -0.00000
81 2.8189 -0.00000
82 2.8909 -0.00000
83 2.9329 -0.00000
84 3.1044 -0.00000
85 3.1999 -0.00000
86 3.5589 -0.00000
87 3.5680 -0.00000
88 3.5948 -0.00000
89 3.6296 -0.00000
90 3.7429 -0.00000
91 3.8598 -0.00000
92 4.0353 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4225 2.00000
2 -20.2048 2.00000
3 -20.1983 2.00000
4 -20.0040 2.00000
5 -19.4582 2.00000
6 -19.4539 2.00000
7 -10.5316 2.00000
8 -10.4921 2.00000
9 -10.1610 2.00000
10 -10.0114 2.00000
11 -9.7046 2.00000
12 -9.3952 2.00000
13 -9.2953 2.00000
14 -8.7232 2.00000
15 -8.7004 2.00000
16 -8.0310 2.00000
17 -8.0199 2.00000
18 -8.0016 2.00000
19 -7.8496 2.00000
20 -7.4126 2.00000
21 -7.2126 2.00000
22 -7.1150 2.00000
23 -6.9311 2.00000
24 -6.7525 2.00000
25 -6.5796 2.00000
26 -6.3788 2.00000
27 -6.1465 2.00000
28 -6.1401 2.00000
29 -5.8355 2.00000
30 -5.5937 2.00000
31 -5.4016 2.00000
32 -5.0420 2.00000
33 -4.7548 2.00000
34 -4.5506 2.00000
35 -4.2632 2.00000
36 -4.0454 2.00000
37 -4.0283 2.00000
38 -3.9164 2.00000
39 -3.7644 2.00000
40 -3.5575 2.00000
41 -3.5344 2.00000
42 -3.4850 2.00000
43 -3.4823 2.00000
44 -3.3646 2.00000
45 -3.3171 2.00000
46 -3.1423 2.00000
47 -3.0485 2.00000
48 -2.8270 2.00000
49 -2.7207 2.00000
50 -2.6944 2.00000
51 -2.6571 2.00000
52 -2.5345 2.00000
53 -2.4556 2.00000
54 -2.4018 2.00000
55 -2.3253 2.00000
56 -2.0213 2.00000
57 -1.9606 2.00000
58 -1.7964 2.00000
59 -1.7706 2.00000
60 -1.7258 2.00000
61 -1.5345 2.00000
62 -1.4141 2.00000
63 -1.3397 2.00000
64 -1.3212 2.00000
65 -1.0970 2.00000
66 -0.8724 2.00000
67 -0.8292 2.00000
68 -0.7231 2.00000
69 -0.4502 2.00000
70 -0.1718 2.00000
71 0.0038 2.00000
72 1.8283 -0.00000
73 1.8703 -0.00000
74 2.0635 -0.00000
75 2.1956 -0.00000
76 2.4041 -0.00000
77 2.5885 -0.00000
78 2.6944 -0.00000
79 2.8292 -0.00000
80 2.9542 -0.00000
81 3.3306 -0.00000
82 3.5025 -0.00000
83 3.5728 -0.00000
84 3.6446 -0.00000
85 3.6831 -0.00000
86 3.8497 -0.00000
87 3.8683 -0.00000
88 4.0235 -0.00000
89 4.1098 -0.00000
90 4.1776 -0.00000
91 4.2919 -0.00000
92 4.3384 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4223 2.00000
2 -20.3311 2.00000
3 -20.0033 2.00000
4 -19.8248 2.00000
5 -19.8135 2.00000
6 -19.3550 2.00000
7 -10.5817 2.00000
8 -10.2114 2.00000
9 -9.8100 2.00000
10 -9.4449 2.00000
11 -9.2162 2.00000
12 -9.0247 2.00000
13 -8.9441 2.00000
14 -8.9063 2.00000
15 -8.8787 2.00000
16 -8.7792 2.00000
17 -8.6254 2.00000
18 -8.4041 2.00000
19 -8.0496 2.00000
20 -7.9882 2.00000
21 -7.7232 2.00000
22 -7.2578 2.00000
23 -6.9863 2.00000
24 -6.8780 2.00000
25 -6.5405 2.00000
26 -6.3091 2.00000
27 -6.0051 2.00000
28 -5.9548 2.00000
29 -5.7891 2.00000
30 -5.5077 2.00000
31 -5.4898 2.00000
32 -5.4609 2.00000
33 -5.2965 2.00000
34 -4.9991 2.00000
35 -4.6117 2.00000
36 -4.4934 2.00000
37 -4.2706 2.00000
38 -4.2091 2.00000
39 -4.1973 2.00000
40 -3.9631 2.00000
41 -3.7587 2.00000
42 -3.4900 2.00000
43 -3.4450 2.00000
44 -3.4059 2.00000
45 -3.1941 2.00000
46 -3.1557 2.00000
47 -3.0426 2.00000
48 -2.8663 2.00000
49 -2.6371 2.00000
50 -2.5196 2.00000
51 -2.4445 2.00000
52 -2.2119 2.00000
53 -2.0340 2.00000
54 -1.8732 2.00000
55 -1.6168 2.00000
56 -1.5693 2.00000
57 -1.4814 2.00000
58 -1.4534 2.00000
59 -1.2770 2.00000
60 -1.1817 2.00000
61 -1.0680 2.00000
62 -0.9155 2.00000
63 -0.8546 2.00000
64 -0.7528 2.00000
65 -0.5658 2.00000
66 -0.4793 2.00000
67 -0.3646 2.00000
68 -0.3242 2.00000
69 -0.2158 2.00000
70 0.0322 2.00000
71 0.3033 2.00136
72 1.4486 -0.00010
73 1.9126 -0.00000
74 2.3980 -0.00000
75 2.5114 -0.00000
76 2.6048 -0.00000
77 2.6334 -0.00000
78 2.6701 -0.00000
79 2.7951 -0.00000
80 2.8538 -0.00000
81 2.9527 -0.00000
82 3.0790 -0.00000
83 3.1582 -0.00000
84 3.3365 -0.00000
85 3.4860 -0.00000
86 3.5668 -0.00000
87 3.7924 -0.00000
88 3.8996 -0.00000
89 3.9400 -0.00000
90 4.0257 -0.00000
91 4.1206 -0.00000
92 4.3115 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4220 2.00000
2 -20.1811 2.00000
3 -20.1747 2.00000
4 -20.0030 2.00000
5 -19.4855 2.00000
6 -19.4811 2.00000
7 -10.1492 2.00000
8 -10.0514 2.00000
9 -9.8915 2.00000
10 -9.6453 2.00000
11 -9.5121 2.00000
12 -9.1931 2.00000
13 -9.1373 2.00000
14 -8.8748 2.00000
15 -8.8519 2.00000
16 -8.6353 2.00000
17 -8.6041 2.00000
18 -8.5406 2.00000
19 -8.5212 2.00000
20 -8.0691 2.00000
21 -8.0637 2.00000
22 -7.5005 2.00000
23 -6.9008 2.00000
24 -6.8820 2.00000
25 -6.1252 2.00000
26 -5.7970 2.00000
27 -5.6926 2.00000
28 -5.5356 2.00000
29 -5.4157 2.00000
30 -5.2312 2.00000
31 -5.1640 2.00000
32 -5.0445 2.00000
33 -4.9438 2.00000
34 -4.6990 2.00000
35 -4.4967 2.00000
36 -4.4151 2.00000
37 -4.2042 2.00000
38 -4.0894 2.00000
39 -3.8656 2.00000
40 -3.8438 2.00000
41 -3.7789 2.00000
42 -3.7252 2.00000
43 -3.6664 2.00000
44 -3.5042 2.00000
45 -3.2554 2.00000
46 -3.0956 2.00000
47 -3.0727 2.00000
48 -2.9757 2.00000
49 -2.8856 2.00000
50 -2.7796 2.00000
51 -2.6710 2.00000
52 -2.5308 2.00000
53 -2.4890 2.00000
54 -2.2986 2.00000
55 -2.2333 2.00000
56 -2.0826 2.00000
57 -2.0003 2.00000
58 -1.7519 2.00000
59 -1.5439 2.00000
60 -1.4729 2.00000
61 -1.3012 2.00000
62 -1.2340 2.00000
63 -1.0927 2.00000
64 -0.9678 2.00000
65 -0.8893 2.00000
66 -0.8217 2.00000
67 -0.6157 2.00000
68 -0.4534 2.00000
69 -0.3424 2.00000
70 -0.1536 2.00000
71 0.2764 2.00070
72 2.2741 -0.00000
73 2.4882 -0.00000
74 2.7001 -0.00000
75 2.7449 -0.00000
76 2.8460 -0.00000
77 2.9078 -0.00000
78 2.9700 -0.00000
79 3.1523 -0.00000
80 3.2480 -0.00000
81 3.4307 -0.00000
82 3.5543 -0.00000
83 3.6941 -0.00000
84 3.8450 -0.00000
85 3.9737 -0.00000
86 4.0785 -0.00000
87 4.1407 -0.00000
88 4.2338 -0.00000
89 4.2839 -0.00000
90 4.3724 -0.00000
91 4.5388 -0.00000
92 4.5826 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.539 0.001 0.001 -0.000 0.001 0.002 -0.000
26.539 37.036 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.960 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.562 -2.081 0.021 0.026 0.008 -0.006 -0.007 -0.003
-2.081 0.892 -0.023 -0.028 -0.004 0.006 0.006 0.002
0.021 -0.023 2.974 -0.001 -0.006 -0.666 0.002 0.002
0.026 -0.028 -0.001 2.905 -0.002 0.002 -0.652 0.001
0.008 -0.004 -0.006 -0.002 2.909 0.002 0.001 -0.645
-0.006 0.006 -0.666 0.002 0.002 0.157 -0.001 -0.001
-0.007 0.006 0.002 -0.652 0.001 -0.001 0.154 -0.000
-0.003 0.002 0.002 0.001 -0.645 -0.001 -0.000 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12026.28017-14547.11943 11968.60313 -128.58378 22.10355 -26.16043
Hartree 13447.65307-12306.96513 13349.40017 -39.76475 -4.62844 8.29569
E(xc) -516.40690 -516.93031 -516.33796 -0.39738 0.08554 -0.22892
Local -27233.53908 25080.36915-27086.40311 149.72342 -7.64519 8.20826
n-local 757.85910 760.04061 755.20689 -0.94688 -0.14266 0.89242
augment -99.25158 -96.74703 -97.14876 1.12593 -0.62248 0.66329
Kinetic 1571.59762 1571.13583 1573.13173 19.75181 -7.47233 8.05659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.6270561 -4.7816503 -2.1132256 0.9083618 1.6779801 -0.2731012
in kB 8.5729010 -7.2849130 -3.2195296 1.3839022 2.5564268 -0.4160737
external PRESSURE = -0.6438472 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.243E+00 0.795E+02 0.296E+01 -.174E+00 -.798E+02 -.325E+01 -.793E-01 0.234E+00 0.277E+00 0.105E-02 0.115E-03 0.116E-03
-.504E-01 -.362E+01 0.139E+00 0.938E-01 0.396E+01 -.171E+00 -.819E-01 -.361E+00 0.315E-01 0.102E-02 -.141E-02 -.201E-03
0.505E+00 0.774E+02 -.342E+01 -.424E+00 -.777E+02 0.357E+01 -.114E+00 0.226E+00 -.164E+00 -.180E-03 -.146E-03 0.329E-03
-.246E+00 -.813E+01 0.197E+01 0.306E+00 0.806E+01 -.144E+01 -.503E-01 0.851E-01 -.523E+00 -.929E-03 -.202E-02 0.315E-04
-.293E+01 -.281E+03 0.999E+01 0.192E+01 0.281E+03 -.109E+02 0.108E+01 -.604E+00 0.842E+00 -.290E-02 0.195E-02 0.159E-02
0.196E+02 -.277E+03 -.407E+02 -.191E+02 0.279E+03 0.384E+02 -.478E+00 -.147E+01 0.234E+01 0.505E-03 0.205E-02 0.813E-03
-.243E+01 -.184E+03 0.348E+00 0.249E+01 0.185E+03 -.285E+00 -.642E-01 -.546E+00 -.689E-01 -.156E-02 0.141E-03 -.919E-03
0.738E+00 -.197E+03 -.414E+00 -.112E+01 0.196E+03 0.146E+01 0.403E+00 0.102E+01 -.102E+01 0.161E-03 0.103E-02 -.578E-03
-.112E+01 -.919E+02 -.202E+00 0.101E+01 0.922E+02 0.178E+00 0.903E-01 -.282E+00 0.305E-01 -.233E-03 -.387E-03 0.682E-03
0.208E+01 0.179E+03 0.499E+02 -.206E+01 -.177E+03 -.516E+02 -.163E-01 -.156E+01 0.170E+01 0.306E-04 0.504E-02 -.185E-02
-.809E+00 -.988E+02 -.185E+01 0.662E+00 0.989E+02 0.151E+01 0.162E+00 -.830E-01 0.296E+00 -.878E-03 -.179E-03 0.408E-03
0.275E+01 0.176E+03 -.501E+02 -.271E+01 -.175E+03 0.519E+02 -.727E-01 -.141E+01 -.180E+01 0.356E-03 0.473E-02 0.878E-03
0.227E+00 0.781E+02 0.347E+01 -.238E+00 -.784E+02 -.362E+01 0.139E-02 0.272E+00 0.148E+00 -.885E-03 -.114E-02 0.166E-03
-.253E-01 -.614E+01 -.160E+01 -.378E-01 0.632E+01 0.121E+01 0.904E-01 -.172E+00 0.378E+00 -.840E-03 -.167E-02 -.198E-03
-.464E-01 0.778E+02 -.300E+01 0.168E-01 -.781E+02 0.328E+01 0.390E-01 0.314E+00 -.289E+00 0.285E-03 -.112E-02 0.273E-03
0.166E+00 -.655E+01 0.816E+00 -.245E+00 0.656E+01 -.564E+00 0.604E-01 0.235E-01 -.266E+00 0.106E-02 -.984E-03 0.128E-03
-.129E+02 -.254E+03 0.275E+02 0.123E+02 0.256E+03 -.261E+02 0.556E+00 -.214E+01 -.150E+01 0.245E-02 0.202E-02 0.753E-03
-.175E+01 -.220E+03 0.346E+02 0.174E+01 0.218E+03 -.361E+02 -.194E-01 0.111E+01 0.148E+01 -.698E-03 0.461E-02 0.223E-02
0.220E+01 -.188E+03 0.168E+01 -.186E+01 0.189E+03 -.188E+01 -.354E+00 -.214E+00 0.204E+00 0.145E-02 0.261E-02 -.573E-03
-.209E+01 -.183E+03 -.226E+01 0.197E+01 0.183E+03 0.207E+01 0.183E+00 -.643E+00 0.172E+00 -.471E-03 0.253E-02 -.818E-03
0.116E+01 -.977E+02 0.120E+01 -.109E+01 0.975E+02 -.983E+00 -.337E-01 0.143E+00 -.227E+00 0.432E-03 0.937E-03 0.258E-03
0.243E+01 0.177E+03 0.501E+02 -.242E+01 -.175E+03 -.518E+02 -.319E-01 -.147E+01 0.175E+01 -.790E-04 0.314E-02 -.547E-03
0.111E+01 -.936E+02 -.625E+00 -.894E+00 0.938E+02 0.393E+00 -.235E+00 -.352E+00 0.181E+00 0.102E-02 0.207E-02 0.508E-03
0.205E+01 0.177E+03 -.506E+02 -.204E+01 -.175E+03 0.523E+02 -.264E-02 -.145E+01 -.166E+01 -.312E-03 0.195E-02 -.530E-03
-.588E+02 -.566E+03 -.407E+02 0.954E+02 0.574E+03 0.464E+02 -.364E+02 -.852E+01 -.564E+01 0.281E-02 -.177E-03 0.323E-02
-.258E+02 0.604E+03 0.519E+02 0.490E+02 -.625E+03 -.588E+02 -.231E+02 0.214E+02 0.688E+01 -.274E-02 0.584E-02 0.272E-02
-.257E+02 0.597E+03 -.511E+02 0.492E+02 -.617E+03 0.577E+02 -.235E+02 0.205E+02 -.649E+01 -.141E-02 0.628E-02 -.292E-02
-.253E+02 0.600E+03 0.516E+02 0.485E+02 -.621E+03 -.584E+02 -.232E+02 0.211E+02 0.675E+01 -.397E-03 0.464E-02 0.344E-02
-.254E+02 0.598E+03 -.515E+02 0.486E+02 -.619E+03 0.581E+02 -.232E+02 0.210E+02 -.659E+01 -.290E-02 0.263E-02 -.357E-02
-.954E+01 -.591E+03 0.618E+02 0.328E+02 0.608E+03 -.920E+02 -.234E+02 -.166E+02 0.302E+02 -.124E-02 -.635E-03 0.127E-02
-.171E+02 -.178E+03 -.265E+02 0.185E+02 0.175E+03 0.270E+02 -.144E+01 0.310E+01 -.511E+00 0.158E-02 -.214E-02 0.135E-02
0.406E+02 0.103E+03 -.316E+02 -.458E+02 -.104E+03 0.363E+02 0.522E+01 0.620E+00 -.473E+01 -.164E-02 0.837E-03 0.141E-02
0.412E+02 0.104E+03 0.309E+02 -.465E+02 -.105E+03 -.356E+02 0.528E+01 0.770E+00 0.469E+01 0.961E-04 0.103E-02 0.197E-04
0.409E+02 0.104E+03 -.313E+02 -.461E+02 -.104E+03 0.360E+02 0.524E+01 0.684E+00 -.472E+01 0.510E-03 0.987E-03 -.218E-03
0.409E+02 0.103E+03 0.313E+02 -.462E+02 -.103E+03 -.360E+02 0.525E+01 0.655E+00 0.472E+01 0.110E-02 0.961E-03 0.937E-03
0.653E+02 -.131E+03 -.255E+02 -.725E+02 0.135E+03 0.277E+02 0.702E+01 -.407E+01 -.209E+01 0.235E-02 -.115E-02 -.814E-03
0.665E+02 -.127E+03 -.356E+02 -.727E+02 0.131E+03 0.392E+02 0.622E+01 -.393E+01 -.358E+01 -.720E-03 -.674E-04 0.104E-03
0.194E+00 -.982E+02 0.135E+02 -.219E+00 0.100E+03 -.153E+02 0.411E-01 -.219E+01 0.190E+01 -.139E-02 -.542E-03 -.101E-02
-----------------------------------------------------------------------------------------------
0.119E+03 -.452E+02 -.231E+02 0.318E-13 -.682E-12 0.959E-13 -.119E+03 0.451E+02 0.231E+02 -.413E-02 0.444E-01 0.892E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25884 6.18177 1.94732 -0.009373 -0.021540 -0.016252
1.24639 8.11976 0.60210 -0.037939 -0.019075 -0.002335
3.17633 6.21080 3.34007 -0.033483 -0.042974 -0.020046
3.16224 8.16611 4.66316 0.008839 0.012139 0.003125
1.13775 13.86966 1.90894 0.073755 0.138804 -0.023194
3.01198 14.00090 3.33677 0.055550 -0.035567 0.009280
1.18551 11.93498 0.61546 -0.010773 0.034613 -0.008001
3.09037 12.07193 4.67682 0.017169 -0.024872 0.018785
1.22380 10.02827 1.96684 -0.026406 0.012790 0.005436
1.29711 4.19399 0.62570 0.002733 -0.001903 0.055364
3.13611 10.12479 3.32321 0.013842 -0.006098 -0.043035
3.21363 4.21785 4.66081 -0.026751 -0.038183 -0.037753
5.08827 6.19661 1.94698 -0.010306 0.013257 -0.009301
5.06416 8.15021 0.61994 0.025956 0.005243 -0.006536
7.00167 6.19772 3.34013 0.009141 0.032953 -0.011511
6.97936 8.14758 4.67236 -0.018217 0.034746 -0.016493
4.96994 13.84092 1.97732 0.007843 -0.038865 -0.041182
6.91034 13.96287 3.29382 -0.039242 -0.070056 -0.048336
5.05632 12.02243 0.52702 -0.014406 -0.014108 0.003742
6.97702 12.01469 4.62917 0.054797 0.028786 -0.015144
5.03842 10.11309 1.93641 0.031208 -0.031629 -0.009426
5.12980 4.21258 0.62142 -0.020455 -0.033383 0.035532
6.95833 10.07869 3.30062 -0.020965 -0.068568 -0.052442
7.04505 4.21429 4.65990 0.005807 -0.050027 -0.015786
7.02559 15.40964 4.13258 0.205115 -0.022975 0.055517
1.37161 2.87917 1.69496 0.012813 0.068303 -0.078021
3.29160 2.91394 3.57909 0.026272 0.051674 0.068800
5.20522 2.90268 1.69511 0.022161 0.045668 -0.060437
7.12100 2.91158 3.57891 0.014747 0.020459 0.058419
3.71007 16.74970 1.89909 -0.107503 -0.043737 0.029398
3.95899 15.49444 2.31648 -0.013076 0.051914 -0.016145
0.61800 2.82202 2.35831 -0.015460 -0.005427 -0.005506
2.53208 2.83550 2.92633 -0.027266 0.001306 -0.021132
4.44946 2.83635 2.35452 -0.023930 0.004384 0.006262
6.36503 2.84920 2.91978 -0.033973 -0.020004 -0.023504
6.19920 15.85790 4.36236 -0.194801 0.053762 0.120847
2.96391 17.20019 2.34318 0.082682 -0.026548 0.024684
1.14106 15.02468 0.94018 0.013893 0.004739 0.086330
-----------------------------------------------------------------------------------
total drift: 0.018548 -0.007189 0.071323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.4982173224 eV
energy without entropy= -205.5022671575 energy(sigma->0) = -205.49956727
d Force = 0.2933814E-02[ 0.755E-05, 0.586E-02] d Energy = 0.2991542E-02-0.577E-04
d Force =-0.1440216E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1440218E+01 0.223E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2414335E-02 (-0.2888565E-01)
number of electron 142.0000059 magnetization
augmentation part -1.4376579 magnetization
free energy = -0.205500635166E+03 energy without entropy= -0.205504742391E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.8821078E-03 (-0.1039537E-02)
number of electron 142.0000059 magnetization
augmentation part -1.4386686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
0.9288
free energy = -0.205501517274E+03 energy without entropy= -0.205505625720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.3209517E-04 (-0.3472381E-04)
number of electron 142.0000059 magnetization
augmentation part -1.4381776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
1.1219 1.5201
free energy = -0.205501485179E+03 energy without entropy= -0.205505594237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4427893E-06 (-0.1005843E-04)
number of electron 142.0000059 magnetization
augmentation part -1.4377459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.2750 1.0001 1.0001
free energy = -0.205501485621E+03 energy without entropy= -0.205505594747E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4422051E-05 (-0.3085536E-05)
number of electron 142.0000059 magnetization
augmentation part -1.4377459 magnetization
free energy = -0.205501490044E+03 energy without entropy= -0.205505597594E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3725 2 -88.3758 3 -88.3821 4 -88.4016 5 -88.1942
6 -88.0969 7 -88.2055 8 -88.5032 9 -88.3084 10 -88.7829
11 -88.3964 12 -88.7891 13 -88.3719 14 -88.3808 15 -88.3756
16 -88.4005 17 -88.0288 18 -88.7763 19 -88.3645 20 -88.1813
21 -88.3909 22 -88.7793 23 -88.3578 24 -88.7819 25 -75.6870
26 -75.6183 27 -75.6365 28 -75.6285 29 -75.6277 30 -76.9626
31 -33.0152 32 -38.9405 33 -38.9633 34 -38.9508 35 -38.9502
36 -39.9214 37 -40.6925 38 -35.7571
E-fermi : 0.8252 XC(G=0): -5.6881 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4209 2.00000
2 -20.3625 2.00000
3 -19.9829 2.00000
4 -19.8270 2.00000
5 -19.8180 2.00000
6 -19.3148 2.00000
7 -11.0424 2.00000
8 -10.5816 2.00000
9 -10.0008 2.00000
10 -9.6020 2.00000
11 -9.0986 2.00000
12 -9.0396 2.00000
13 -9.0012 2.00000
14 -8.7980 2.00000
15 -8.6512 2.00000
16 -8.4331 2.00000
17 -8.2814 2.00000
18 -8.1311 2.00000
19 -7.8084 2.00000
20 -7.7831 2.00000
21 -7.4633 2.00000
22 -7.3221 2.00000
23 -6.9890 2.00000
24 -6.7712 2.00000
25 -6.4746 2.00000
26 -6.2735 2.00000
27 -6.2451 2.00000
28 -6.0288 2.00000
29 -5.7028 2.00000
30 -5.6055 2.00000
31 -5.3056 2.00000
32 -5.2098 2.00000
33 -4.9902 2.00000
34 -4.9410 2.00000
35 -4.5590 2.00000
36 -4.4259 2.00000
37 -4.2294 2.00000
38 -3.8813 2.00000
39 -3.7053 2.00000
40 -3.6572 2.00000
41 -3.6546 2.00000
42 -3.5655 2.00000
43 -3.3429 2.00000
44 -3.2362 2.00000
45 -3.2273 2.00000
46 -3.0820 2.00000
47 -3.0671 2.00000
48 -2.8419 2.00000
49 -2.7825 2.00000
50 -2.7587 2.00000
51 -2.6284 2.00000
52 -2.3832 2.00000
53 -2.3221 2.00000
54 -2.2502 2.00000
55 -2.0654 2.00000
56 -1.9003 2.00000
57 -1.8921 2.00000
58 -1.6769 2.00000
59 -1.6444 2.00000
60 -1.4723 2.00000
61 -1.3778 2.00000
62 -1.1880 2.00000
63 -0.9986 2.00000
64 -0.9418 2.00000
65 -0.8054 2.00000
66 -0.6247 2.00000
67 -0.1339 2.00000
68 -0.1180 2.00000
69 0.3168 2.00192
70 0.4931 2.04059
71 0.6746 1.95405
72 1.3685 -0.00083
73 1.7040 -0.00000
74 1.7944 -0.00000
75 1.8224 -0.00000
76 1.8886 -0.00000
77 2.0471 -0.00000
78 2.1911 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength 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 51.43467 51.43467 51.43467
Ewald 12028.12571-14550.00222 11971.78005 -127.78307 22.09072 -25.95401
Hartree 13450.14914-12309.97856 13352.26543 -39.61344 -4.72090 8.31403
E(xc) -516.39416 -516.91459 -516.32152 -0.39739 0.08473 -0.23201
Local -27238.15219 25086.28349-27092.33688 148.96749 -7.52362 7.97580
n-local 757.95138 760.07518 755.21981 -0.92032 -0.11815 0.94405
augment -99.24797 -96.74934 -97.15582 1.11693 -0.62510 0.66252
Kinetic 1571.58353 1571.03236 1573.00305 19.62913 -7.52711 8.09961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.4501047 -4.8190027 -2.1112184 0.9993232 1.6605750 -0.1899923
in kB 8.3033129 -7.3418199 -3.2164715 1.5224833 2.5299100 -0.2894560
external PRESSURE = -0.7516595 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.119E+03 -.450E+02 -.230E+02 -.421E-13 -.995E-12 -.213E-13 -.119E+03 0.450E+02 0.231E+02 0.337E-02 -.136E-01 0.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25869 6.18312 1.94717 -0.020933 -0.027812 -0.022655
1.24635 8.12106 0.60242 -0.043866 -0.018658 -0.004014
3.17491 6.21079 3.33955 -0.026462 -0.042896 -0.016598
3.16045 8.16564 4.66209 0.013496 0.020431 0.004140
1.13863 13.87333 1.90869 0.078778 0.147906 -0.034787
3.01544 13.99778 3.33585 0.042560 -0.039816 0.003210
1.18444 11.93764 0.61338 0.014928 0.042331 0.010894
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1.22268 10.03041 1.96629 -0.022858 0.019506 -0.009211
1.29680 4.19480 0.62573 -0.001322 0.003179 0.043826
3.13447 10.12496 3.32226 0.029576 -0.008510 -0.041238
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6.97963 8.14804 4.67268 -0.028905 0.028440 -0.025120
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6.91125 13.96294 3.29456 -0.030613 -0.087987 -0.076193
5.05917 12.02248 0.52412 -0.011779 -0.026246 0.011484
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5.03802 10.11361 1.93547 0.021948 -0.033300 -0.019002
5.12881 4.21280 0.62154 -0.015675 -0.022407 0.024710
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7.02630 15.40706 4.13508 -0.020096 0.131405 0.130380
1.37118 2.87991 1.69408 0.012946 0.052848 -0.059584
3.29111 2.91394 3.57973 0.019872 0.039981 0.047337
5.20533 2.90327 1.69493 0.013248 0.031881 -0.049271
7.12045 2.91050 3.57895 0.008403 0.009925 0.046537
3.70897 16.74686 1.90077 -0.080471 -0.047662 0.013196
3.95829 15.49185 2.31881 0.007627 0.046806 -0.027374
0.61784 2.81978 2.35773 -0.011059 0.002804 -0.012536
2.53222 2.83500 2.92591 -0.021868 0.003775 -0.013057
4.44922 2.83617 2.35396 -0.019445 0.004035 0.005365
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6.19568 15.85621 4.36959 0.022169 -0.068317 0.058986
2.96497 17.19878 2.34574 0.060756 -0.017826 0.035981
1.14436 15.03510 0.94511 0.011239 -0.025422 0.099511
-----------------------------------------------------------------------------------
total drift: 0.015103 0.005829 0.068227
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.5014900435 eV
energy without entropy= -205.5055975936 energy(sigma->0) = -205.50285923
d Force = 0.3269197E-02[ 0.213E-02, 0.441E-02] d Energy = 0.3272721E-02-0.352E-05
d Force =-0.2139654E+01[-0.214E+01,-0.214E+01] d Ewald =-0.2139653E+01-0.682E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003273 1 .order -0.003269 -0.004409 -0.002129
(g-gl).g = 0.150E-01 g.g = 0.122E-01 gl.gl = 0.139E-01
g(Force) = 0.122E-01 g(Stress)= 0.000E+00 ortho = 0.121E-04
gamma = 1.08289
trial = 0.36171
opt step = 0.69941 (harmonic = 0.69941) maximal distance =0.02014094
next E = -205.502480 (d E = -0.00426)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3718537E-03 (-0.2523159E-01)
number of electron 142.0000063 magnetization
augmentation part -1.4382431 magnetization
free energy = -0.205501857475E+03 energy without entropy= -0.205506019628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.7620057E-03 (-0.9044868E-03)
number of electron 142.0000063 magnetization
augmentation part -1.4391241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
0.9351
free energy = -0.205502619481E+03 energy without entropy= -0.205506783475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2685948E-04 (-0.3210842E-04)
number of electron 142.0000063 magnetization
augmentation part -1.4387063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.1516 1.4160
free energy = -0.205502592621E+03 energy without entropy= -0.205506757475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1011536E-05 (-0.7805240E-05)
number of electron 142.0000063 magnetization
augmentation part -1.4387063 magnetization
free energy = -0.205502591610E+03 energy without entropy= -0.205506756577E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3716 2 -88.3754 3 -88.3812 4 -88.4012 5 -88.1967
6 -88.0955 7 -88.2069 8 -88.5013 9 -88.3086 10 -88.7813
11 -88.3964 12 -88.7876 13 -88.3709 14 -88.3796 15 -88.3743
16 -88.4000 17 -88.0253 18 -88.7723 19 -88.3636 20 -88.1790
21 -88.3901 22 -88.7783 23 -88.3568 24 -88.7807 25 -75.6913
26 -75.6200 27 -75.6380 28 -75.6313 29 -75.6268 30 -76.9608
31 -33.0099 32 -38.9405 33 -38.9632 34 -38.9538 35 -38.9475
36 -39.8648 37 -40.6957 38 -35.7523
E-fermi : 0.8244 XC(G=0): -5.6888 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4204 2.00000
2 -20.3627 2.00000
3 -19.9639 2.00000
4 -19.8267 2.00000
5 -19.8201 2.00000
6 -19.3165 2.00000
7 -11.0417 2.00000
8 -10.5806 2.00000
9 -10.0000 2.00000
10 -9.6023 2.00000
11 -9.0957 2.00000
12 -9.0395 2.00000
13 -9.0000 2.00000
14 -8.7957 2.00000
15 -8.6513 2.00000
16 -8.4305 2.00000
17 -8.2806 2.00000
18 -8.1306 2.00000
19 -7.8072 2.00000
20 -7.7845 2.00000
21 -7.4633 2.00000
22 -7.3210 2.00000
23 -6.9876 2.00000
24 -6.7703 2.00000
25 -6.4723 2.00000
26 -6.2724 2.00000
27 -6.2453 2.00000
28 -6.0284 2.00000
29 -5.7019 2.00000
30 -5.6045 2.00000
31 -5.3047 2.00000
32 -5.2072 2.00000
33 -4.9906 2.00000
34 -4.9414 2.00000
35 -4.5567 2.00000
36 -4.4241 2.00000
37 -4.2300 2.00000
38 -3.8823 2.00000
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48 -2.8414 2.00000
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50 -2.7580 2.00000
51 -2.6270 2.00000
52 -2.3834 2.00000
53 -2.3211 2.00000
54 -2.2494 2.00000
55 -2.0637 2.00000
56 -1.9000 2.00000
57 -1.8915 2.00000
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60 -1.4718 2.00000
61 -1.3770 2.00000
62 -1.1861 2.00000
63 -0.9975 2.00000
64 -0.9400 2.00000
65 -0.8040 2.00000
66 -0.6220 2.00000
67 -0.1335 2.00000
68 -0.1149 2.00000
69 0.3161 2.00192
70 0.4952 2.04192
71 0.6743 1.95231
72 1.3697 -0.00079
73 1.7056 -0.00000
74 1.7951 -0.00000
75 1.8239 -0.00000
76 1.8892 -0.00000
77 2.0482 -0.00000
78 2.1913 -0.00000
79 2.3595 -0.00000
80 2.5390 -0.00000
81 2.8227 -0.00000
82 2.8948 -0.00000
83 2.9343 -0.00000
84 3.1032 -0.00000
85 3.2024 -0.00000
86 3.5588 -0.00000
87 3.5694 -0.00000
88 3.5983 -0.00000
89 3.6286 -0.00000
90 3.7416 -0.00000
91 3.8609 -0.00000
92 4.0364 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4202 2.00000
2 -20.2079 2.00000
3 -20.1978 2.00000
4 -19.9637 2.00000
5 -19.4636 2.00000
6 -19.4554 2.00000
7 -10.5301 2.00000
8 -10.4911 2.00000
9 -10.1607 2.00000
10 -10.0089 2.00000
11 -9.7050 2.00000
12 -9.3910 2.00000
13 -9.2944 2.00000
14 -8.7184 2.00000
15 -8.6971 2.00000
16 -8.0240 2.00000
17 -8.0218 2.00000
18 -8.0058 2.00000
19 -7.8485 2.00000
20 -7.4118 2.00000
21 -7.2111 2.00000
22 -7.1091 2.00000
23 -6.9297 2.00000
24 -6.7575 2.00000
25 -6.5800 2.00000
26 -6.3770 2.00000
27 -6.1473 2.00000
28 -6.1369 2.00000
29 -5.8319 2.00000
30 -5.5932 2.00000
31 -5.3942 2.00000
32 -5.0407 2.00000
33 -4.7521 2.00000
34 -4.5474 2.00000
35 -4.2622 2.00000
36 -4.0480 2.00000
37 -4.0281 2.00000
38 -3.9130 2.00000
39 -3.7643 2.00000
40 -3.5592 2.00000
41 -3.5390 2.00000
42 -3.4865 2.00000
43 -3.4818 2.00000
44 -3.3641 2.00000
45 -3.3170 2.00000
46 -3.1434 2.00000
47 -3.0491 2.00000
48 -2.8271 2.00000
49 -2.7221 2.00000
50 -2.6936 2.00000
51 -2.6546 2.00000
52 -2.5340 2.00000
53 -2.4587 2.00000
54 -2.3991 2.00000
55 -2.3234 2.00000
56 -2.0220 2.00000
57 -1.9612 2.00000
58 -1.7949 2.00000
59 -1.7696 2.00000
60 -1.7240 2.00000
61 -1.5321 2.00000
62 -1.4143 2.00000
63 -1.3381 2.00000
64 -1.3188 2.00000
65 -1.0962 2.00000
66 -0.8705 2.00000
67 -0.8256 2.00000
68 -0.7211 2.00000
69 -0.4479 2.00000
70 -0.1596 2.00000
71 0.0002 2.00000
72 1.8319 -0.00000
73 1.8731 -0.00000
74 2.0637 -0.00000
75 2.2021 -0.00000
76 2.4087 -0.00000
77 2.5884 -0.00000
78 2.7001 -0.00000
79 2.8328 -0.00000
80 2.9531 -0.00000
81 3.3327 -0.00000
82 3.5057 -0.00000
83 3.5766 -0.00000
84 3.6473 -0.00000
85 3.6817 -0.00000
86 3.8521 -0.00000
87 3.8705 -0.00000
88 4.0231 -0.00000
89 4.1106 -0.00000
90 4.1778 -0.00000
91 4.2929 -0.00000
92 4.3416 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4200 2.00000
2 -20.3320 2.00000
3 -19.9630 2.00000
4 -19.8247 2.00000
5 -19.8181 2.00000
6 -19.3590 2.00000
7 -10.5805 2.00000
8 -10.2090 2.00000
9 -9.8104 2.00000
10 -9.4429 2.00000
11 -9.2142 2.00000
12 -9.0215 2.00000
13 -8.9452 2.00000
14 -8.9038 2.00000
15 -8.8789 2.00000
16 -8.7758 2.00000
17 -8.6245 2.00000
18 -8.3982 2.00000
19 -8.0460 2.00000
20 -7.9954 2.00000
21 -7.7219 2.00000
22 -7.2518 2.00000
23 -6.9846 2.00000
24 -6.8766 2.00000
25 -6.5374 2.00000
26 -6.3101 2.00000
27 -6.0054 2.00000
28 -5.9593 2.00000
29 -5.7852 2.00000
30 -5.5052 2.00000
31 -5.4875 2.00000
32 -5.4603 2.00000
33 -5.2898 2.00000
34 -4.9968 2.00000
35 -4.6090 2.00000
36 -4.4899 2.00000
37 -4.2704 2.00000
38 -4.2097 2.00000
39 -4.2002 2.00000
40 -3.9656 2.00000
41 -3.7594 2.00000
42 -3.4887 2.00000
43 -3.4476 2.00000
44 -3.4053 2.00000
45 -3.1938 2.00000
46 -3.1578 2.00000
47 -3.0427 2.00000
48 -2.8663 2.00000
49 -2.6351 2.00000
50 -2.5209 2.00000
51 -2.4434 2.00000
52 -2.2097 2.00000
53 -2.0304 2.00000
54 -1.8728 2.00000
55 -1.6137 2.00000
56 -1.5683 2.00000
57 -1.4822 2.00000
58 -1.4527 2.00000
59 -1.2775 2.00000
60 -1.1812 2.00000
61 -1.0678 2.00000
62 -0.9138 2.00000
63 -0.8528 2.00000
64 -0.7493 2.00000
65 -0.5642 2.00000
66 -0.4769 2.00000
67 -0.3659 2.00000
68 -0.3225 2.00000
69 -0.2140 2.00000
70 0.0375 2.00000
71 0.3077 2.00158
72 1.4496 -0.00009
73 1.9149 -0.00000
74 2.4035 -0.00000
75 2.5128 -0.00000
76 2.6061 -0.00000
77 2.6347 -0.00000
78 2.6701 -0.00000
79 2.7960 -0.00000
80 2.8566 -0.00000
81 2.9566 -0.00000
82 3.0830 -0.00000
83 3.1610 -0.00000
84 3.3351 -0.00000
85 3.4878 -0.00000
86 3.5688 -0.00000
87 3.7940 -0.00000
88 3.8993 -0.00000
89 3.9394 -0.00000
90 4.0278 -0.00000
91 4.1183 -0.00000
92 4.3153 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4197 2.00000
2 -20.1843 2.00000
3 -20.1741 2.00000
4 -19.9628 2.00000
5 -19.4909 2.00000
6 -19.4827 2.00000
7 -10.1472 2.00000
8 -10.0510 2.00000
9 -9.8909 2.00000
10 -9.6420 2.00000
11 -9.5127 2.00000
12 -9.1873 2.00000
13 -9.1350 2.00000
14 -8.8717 2.00000
15 -8.8507 2.00000
16 -8.6337 2.00000
17 -8.5992 2.00000
18 -8.5432 2.00000
19 -8.5218 2.00000
20 -8.0739 2.00000
21 -8.0691 2.00000
22 -7.4884 2.00000
23 -6.8984 2.00000
24 -6.8801 2.00000
25 -6.1214 2.00000
26 -5.7949 2.00000
27 -5.6899 2.00000
28 -5.5345 2.00000
29 -5.4148 2.00000
30 -5.2290 2.00000
31 -5.1621 2.00000
32 -5.0419 2.00000
33 -4.9437 2.00000
34 -4.6986 2.00000
35 -4.4928 2.00000
36 -4.4135 2.00000
37 -4.2045 2.00000
38 -4.0906 2.00000
39 -3.8665 2.00000
40 -3.8440 2.00000
41 -3.7797 2.00000
42 -3.7262 2.00000
43 -3.6658 2.00000
44 -3.5058 2.00000
45 -3.2574 2.00000
46 -3.0970 2.00000
47 -3.0729 2.00000
48 -2.9764 2.00000
49 -2.8860 2.00000
50 -2.7805 2.00000
51 -2.6708 2.00000
52 -2.5302 2.00000
53 -2.4890 2.00000
54 -2.2992 2.00000
55 -2.2314 2.00000
56 -2.0796 2.00000
57 -2.0013 2.00000
58 -1.7489 2.00000
59 -1.5411 2.00000
60 -1.4749 2.00000
61 -1.2996 2.00000
62 -1.2331 2.00000
63 -1.0890 2.00000
64 -0.9652 2.00000
65 -0.8876 2.00000
66 -0.8185 2.00000
67 -0.6121 2.00000
68 -0.4502 2.00000
69 -0.3418 2.00000
70 -0.1520 2.00000
71 0.2808 2.00083
72 2.2800 -0.00000
73 2.4984 -0.00000
74 2.7015 -0.00000
75 2.7470 -0.00000
76 2.8492 -0.00000
77 2.9084 -0.00000
78 2.9718 -0.00000
79 3.1506 -0.00000
80 3.2525 -0.00000
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84 3.8482 -0.00000
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87 4.1408 -0.00000
88 4.2352 -0.00000
89 4.2864 -0.00000
90 4.3746 -0.00000
91 4.5402 -0.00000
92 4.5859 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.539 0.001 0.001 -0.000 0.001 0.002 -0.000
26.539 37.036 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.960 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.001 0.002 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.960 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.567 -2.084 0.022 0.029 0.013 -0.007 -0.008 -0.005
-2.084 0.893 -0.023 -0.030 -0.006 0.006 0.007 0.002
0.022 -0.023 2.975 -0.003 -0.006 -0.666 0.003 0.002
0.029 -0.030 -0.003 2.906 0.001 0.003 -0.653 0.000
0.013 -0.006 -0.006 0.001 2.913 0.002 0.000 -0.646
-0.007 0.006 -0.666 0.003 0.002 0.158 -0.001 -0.001
-0.008 0.007 0.003 -0.653 0.000 -0.001 0.154 -0.000
-0.005 0.002 0.002 0.000 -0.646 -0.001 -0.000 0.152
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12029.84360-14552.68449 11974.74240 -127.03688 22.07659 -25.75414
Hartree 13452.45198-12312.74171 13354.91534 -39.46781 -4.80827 8.33283
E(xc) -516.38190 -516.89946 -516.30543 -0.39752 0.08394 -0.23514
Local -27242.41368 25091.75149-27097.83728 148.25165 -7.40971 7.74869
n-local 758.02617 760.10090 755.23565 -0.89727 -0.09325 0.98989
augment -99.24314 -96.74989 -97.16092 1.10839 -0.62771 0.66183
Kinetic 1571.58525 1570.94666 1572.89291 19.51211 -7.57764 8.13685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3029518 -4.8418250 -2.0826652 1.0726619 1.6439520 -0.1191928
in kB 8.0791233 -7.3765901 -3.1729704 1.6342158 2.5045846 -0.1815920
external PRESSURE = -0.8234791 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.435E+00 0.795E+02 0.302E+01 -.360E+00 -.798E+02 -.330E+01 -.107E+00 0.225E+00 0.254E+00 0.105E-02 -.303E-03 -.899E-04
0.936E-02 -.368E+01 0.608E-01 0.333E-01 0.402E+01 -.112E+00 -.914E-01 -.354E+00 0.470E-01 0.795E-03 0.432E-03 0.279E-03
0.433E+00 0.775E+02 -.346E+01 -.360E+00 -.778E+02 0.359E+01 -.958E-01 0.222E+00 -.151E+00 -.197E-03 -.420E-03 0.120E-03
-.354E+00 -.808E+01 0.201E+01 0.408E+00 0.800E+01 -.147E+01 -.331E-01 0.111E+00 -.540E+00 -.414E-03 0.441E-03 0.921E-04
-.298E+01 -.281E+03 0.104E+02 0.195E+01 0.282E+03 -.111E+02 0.111E+01 -.594E+00 0.711E+00 -.339E-03 -.141E-02 -.164E-03
0.197E+02 -.277E+03 -.406E+02 -.191E+02 0.278E+03 0.382E+02 -.524E+00 -.152E+01 0.233E+01 -.998E-03 0.875E-03 0.726E-03
-.264E+01 -.184E+03 0.417E-01 0.268E+01 0.185E+03 -.382E-01 -.114E-01 -.507E+00 0.278E-01 -.236E-04 -.245E-03 0.372E-03
0.801E+00 -.197E+03 -.661E+00 -.118E+01 0.196E+03 0.167E+01 0.383E+00 0.993E+00 -.983E+00 -.846E-03 0.629E-03 0.150E-03
-.124E+01 -.921E+02 0.148E-01 0.110E+01 0.924E+02 -.191E-02 0.116E+00 -.243E+00 -.347E-01 0.217E-03 0.708E-03 0.123E-03
0.214E+01 0.178E+03 0.499E+02 -.212E+01 -.177E+03 -.516E+02 -.206E-01 -.153E+01 0.169E+01 0.594E-03 -.154E-02 0.253E-03
-.940E+00 -.986E+02 -.178E+01 0.781E+00 0.987E+02 0.146E+01 0.203E+00 -.105E+00 0.288E+00 -.410E-03 0.679E-03 0.432E-03
0.275E+01 0.176E+03 -.502E+02 -.271E+01 -.175E+03 0.519E+02 -.683E-01 -.140E+01 -.177E+01 0.802E-04 -.151E-02 -.880E-04
0.737E-01 0.781E+02 0.345E+01 -.889E-01 -.784E+02 -.362E+01 0.215E-01 0.288E+00 0.142E+00 -.595E-03 -.556E-03 0.120E-03
-.932E-01 -.599E+01 -.155E+01 0.317E-01 0.618E+01 0.118E+01 0.105E+00 -.171E+00 0.375E+00 -.334E-03 0.615E-03 0.237E-03
0.841E-02 0.780E+02 -.305E+01 -.323E-01 -.782E+02 0.333E+01 0.368E-01 0.329E+00 -.280E+00 0.675E-03 -.357E-03 -.239E-04
0.274E+00 -.643E+01 0.828E+00 -.351E+00 0.643E+01 -.571E+00 0.389E-01 0.258E-01 -.288E+00 0.856E-03 0.117E-02 0.112E-04
-.127E+02 -.254E+03 0.276E+02 0.122E+02 0.256E+03 -.262E+02 0.469E+00 -.205E+01 -.149E+01 -.123E-02 0.324E-03 0.254E-03
-.180E+01 -.220E+03 0.351E+02 0.179E+01 0.219E+03 -.366E+02 -.531E-02 0.106E+01 0.140E+01 0.372E-04 -.554E-03 -.426E-03
0.223E+01 -.188E+03 0.168E+01 -.191E+01 0.188E+03 -.186E+01 -.335E+00 -.243E+00 0.200E+00 -.269E-03 0.790E-03 0.310E-05
-.209E+01 -.182E+03 -.227E+01 0.197E+01 0.183E+03 0.207E+01 0.140E+00 -.687E+00 0.199E+00 -.128E-03 0.952E-04 0.724E-03
0.134E+01 -.975E+02 0.120E+01 -.126E+01 0.973E+02 -.101E+01 -.670E-01 0.145E+00 -.219E+00 -.107E-04 0.114E-02 0.459E-03
0.248E+01 0.177E+03 0.502E+02 -.246E+01 -.175E+03 -.519E+02 -.319E-01 -.145E+01 0.172E+01 -.320E-03 -.299E-02 0.834E-03
0.130E+01 -.931E+02 -.674E+00 -.106E+01 0.934E+02 0.429E+00 -.261E+00 -.404E+00 0.215E+00 0.683E-03 0.122E-02 0.534E-03
0.207E+01 0.177E+03 -.507E+02 -.206E+01 -.176E+03 0.523E+02 -.831E-02 -.143E+01 -.166E+01 0.425E-03 -.295E-02 -.421E-03
-.577E+02 -.567E+03 -.409E+02 0.936E+02 0.576E+03 0.467E+02 -.361E+02 -.882E+01 -.558E+01 -.133E-01 0.221E-01 -.123E-01
-.258E+02 0.604E+03 0.517E+02 0.489E+02 -.625E+03 -.586E+02 -.231E+02 0.213E+02 0.691E+01 0.146E-02 -.817E-02 0.503E-02
-.256E+02 0.597E+03 -.510E+02 0.490E+02 -.618E+03 0.576E+02 -.234E+02 0.205E+02 -.658E+01 0.258E-02 -.369E-02 -.451E-02
-.252E+02 0.600E+03 0.515E+02 0.485E+02 -.621E+03 -.583E+02 -.233E+02 0.210E+02 0.673E+01 -.179E-03 -.900E-02 0.128E-02
-.254E+02 0.599E+03 -.514E+02 0.486E+02 -.619E+03 0.580E+02 -.232E+02 0.209E+02 -.657E+01 0.249E-02 -.151E-02 -.176E-02
-.956E+01 -.591E+03 0.619E+02 0.328E+02 0.608E+03 -.923E+02 -.233E+02 -.164E+02 0.304E+02 0.261E-02 0.383E-02 -.162E-02
-.173E+02 -.178E+03 -.266E+02 0.187E+02 0.175E+03 0.272E+02 -.139E+01 0.309E+01 -.578E+00 0.412E-03 -.442E-02 0.179E-02
0.405E+02 0.104E+03 -.316E+02 -.457E+02 -.105E+03 0.363E+02 0.520E+01 0.660E+00 -.473E+01 -.217E-03 -.881E-03 0.359E-03
0.411E+02 0.104E+03 0.310E+02 -.464E+02 -.105E+03 -.357E+02 0.526E+01 0.776E+00 0.469E+01 0.113E-03 -.654E-03 -.271E-03
0.410E+02 0.104E+03 -.313E+02 -.462E+02 -.104E+03 0.360E+02 0.524E+01 0.693E+00 -.471E+01 0.413E-03 -.829E-03 -.374E-03
0.408E+02 0.103E+03 0.312E+02 -.460E+02 -.104E+03 -.359E+02 0.523E+01 0.667E+00 0.471E+01 0.310E-03 -.669E-03 -.118E-04
0.643E+02 -.130E+03 -.257E+02 -.709E+02 0.134E+03 0.278E+02 0.676E+01 -.391E+01 -.208E+01 0.247E-03 0.751E-03 -.151E-02
0.663E+02 -.127E+03 -.358E+02 -.725E+02 0.131E+03 0.395E+02 0.622E+01 -.397E+01 -.361E+01 -.199E-02 0.147E-02 0.113E-02
0.270E+00 -.984E+02 0.134E+02 -.290E+00 0.101E+03 -.151E+02 0.313E-01 -.220E+01 0.186E+01 -.998E-03 -.287E-02 -.138E-02
-----------------------------------------------------------------------------------------------
0.119E+03 -.449E+02 -.230E+02 0.597E-13 -.568E-13 -.178E-14 -.119E+03 0.449E+02 0.230E+02 -.675E-02 -.828E-02 -.964E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25855 6.18438 1.94702 -0.031726 -0.035375 -0.025464
1.24631 8.12226 0.60272 -0.048787 -0.018302 -0.004452
3.17359 6.21078 3.33905 -0.023650 -0.043900 -0.013577
3.15877 8.16519 4.66109 0.019608 0.027091 -0.001731
1.13945 13.87676 1.90846 0.084779 0.154533 -0.047348
3.01866 13.99487 3.33499 0.037282 -0.054295 -0.004260
1.18345 11.94013 0.61143 0.034520 0.047106 0.030569
3.09301 12.07018 4.67742 0.002112 -0.029430 0.021213
1.22163 10.03241 1.96577 -0.019299 0.025743 -0.022754
1.29652 4.19556 0.62576 -0.005875 0.008976 0.032977
3.13294 10.12512 3.32137 0.042391 -0.010325 -0.039821
3.21251 4.21913 4.65889 -0.031982 -0.038786 -0.000834
5.08544 6.19659 1.94773 0.004877 0.019658 -0.022712
5.06080 8.14948 0.61781 0.042671 0.013985 0.002204
7.00051 6.19677 3.33923 0.012816 0.044891 0.002592
6.97988 8.14847 4.67298 -0.038844 0.024416 -0.032345
4.97806 13.83768 1.97339 -0.046750 0.019182 -0.025720
6.91211 13.96301 3.29524 -0.023052 -0.099906 -0.100379
5.06182 12.02253 0.52141 -0.010095 -0.038296 0.018846
6.98225 12.01395 4.62185 0.020129 0.012698 0.003536
5.03765 10.11411 1.93459 0.013223 -0.036827 -0.026978
5.12788 4.21301 0.62165 -0.011041 -0.012571 0.012461
6.95755 10.07868 3.29676 -0.026100 -0.093137 -0.030728
7.04394 4.21189 4.65931 0.003361 -0.022627 -0.005189
7.02696 15.40466 4.13742 -0.215963 0.269422 0.202059
1.37078 2.88060 1.69326 0.015224 0.037657 -0.041619
3.29065 2.91395 3.58033 0.014479 0.030389 0.027705
5.20543 2.90381 1.69476 0.002634 0.019431 -0.038317
7.11994 2.90949 3.57899 0.002515 0.003822 0.035857
3.70795 16.74420 1.90233 -0.053396 -0.045693 -0.003843
3.95763 15.48944 2.32098 0.024704 0.044993 -0.039355
0.61769 2.81769 2.35720 -0.006984 0.011103 -0.018726
2.53234 2.83453 2.92552 -0.017186 0.006583 -0.004864
4.44900 2.83601 2.35344 -0.014904 0.004187 0.004375
6.36412 2.84519 2.91888 -0.016806 -0.008180 -0.004692
6.19240 15.85462 4.37634 0.216391 -0.176607 0.001628
2.96596 17.19746 2.34813 0.040062 -0.008763 0.046677
1.14744 15.04482 0.94971 0.008663 -0.052846 0.113012
-----------------------------------------------------------------------------------
total drift: 0.032678 0.004348 0.041662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.5025916098 eV
energy without entropy= -205.5067565771 energy(sigma->0) = -205.50397993
d Force = 0.1052183E-02[ 0.117E-03, 0.199E-02] d Energy = 0.1101566E-02-0.494E-04
d Force =-0.1997975E+01[-0.200E+01,-0.200E+01] d Ewald =-0.1997974E+01-0.121E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2458983E-02 (-0.2382923E-01)
number of electron 142.0000064 magnetization
augmentation part -1.4381267 magnetization
free energy = -0.205505051604E+03 energy without entropy= -0.205509233653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.7837658E-03 (-0.8987867E-03)
number of electron 142.0000065 magnetization
augmentation part -1.4379960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
0.9213
free energy = -0.205505835370E+03 energy without entropy= -0.205510021528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.2462804E-04 (-0.1895590E-04)
number of electron 142.0000065 magnetization
augmentation part -1.4381497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
1.0507 2.0153
free energy = -0.205505810742E+03 energy without entropy= -0.205509999269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.7817620E-05 (-0.1153602E-04)
number of electron 142.0000065 magnetization
augmentation part -1.4378517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.2500 0.9804 0.8156
free energy = -0.205505802924E+03 energy without entropy= -0.205509993795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3483838E-05 (-0.4423359E-05)
number of electron 142.0000065 magnetization
augmentation part -1.4378517 magnetization
free energy = -0.205505806408E+03 energy without entropy= -0.205509997504E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3708 2 -88.3752 3 -88.3799 4 -88.4005 5 -88.1991
6 -88.0937 7 -88.2089 8 -88.4996 9 -88.3091 10 -88.7799
11 -88.3966 12 -88.7859 13 -88.3697 14 -88.3786 15 -88.3732
16 -88.3993 17 -88.0227 18 -88.7717 19 -88.3627 20 -88.1781
21 -88.3898 22 -88.7768 23 -88.3559 24 -88.7795 25 -75.6796
26 -75.6252 27 -75.6429 28 -75.6372 29 -75.6301 30 -76.9592
31 -33.0068 32 -38.9421 33 -38.9631 34 -38.9564 35 -38.9446
36 -39.8758 37 -40.7033 38 -35.7573
E-fermi : 0.8241 XC(G=0): -5.6936 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4244 2.00000
2 -20.3658 2.00000
3 -19.9538 2.00000
4 -19.8294 2.00000
5 -19.8253 2.00000
6 -19.3217 2.00000
7 -11.0413 2.00000
8 -10.5801 2.00000
9 -10.0008 2.00000
10 -9.6059 2.00000
11 -9.0953 2.00000
12 -9.0398 2.00000
13 -8.9995 2.00000
14 -8.7945 2.00000
15 -8.6529 2.00000
16 -8.4293 2.00000
17 -8.2807 2.00000
18 -8.1319 2.00000
19 -7.8059 2.00000
20 -7.7874 2.00000
21 -7.4634 2.00000
22 -7.3220 2.00000
23 -6.9869 2.00000
24 -6.7695 2.00000
25 -6.4723 2.00000
26 -6.2713 2.00000
27 -6.2463 2.00000
28 -6.0278 2.00000
29 -5.7020 2.00000
30 -5.6044 2.00000
31 -5.3056 2.00000
32 -5.2059 2.00000
33 -4.9911 2.00000
34 -4.9414 2.00000
35 -4.5565 2.00000
36 -4.4243 2.00000
37 -4.2335 2.00000
38 -3.8771 2.00000
39 -3.7037 2.00000
40 -3.6603 2.00000
41 -3.6578 2.00000
42 -3.5563 2.00000
43 -3.3470 2.00000
44 -3.2388 2.00000
45 -3.2320 2.00000
46 -3.0819 2.00000
47 -3.0648 2.00000
48 -2.8424 2.00000
49 -2.7828 2.00000
50 -2.7574 2.00000
51 -2.6264 2.00000
52 -2.3833 2.00000
53 -2.3204 2.00000
54 -2.2498 2.00000
55 -2.0625 2.00000
56 -1.9000 2.00000
57 -1.8911 2.00000
58 -1.6767 2.00000
59 -1.6423 2.00000
60 -1.4716 2.00000
61 -1.3763 2.00000
62 -1.1840 2.00000
63 -0.9969 2.00000
64 -0.9384 2.00000
65 -0.8034 2.00000
66 -0.6198 2.00000
67 -0.1332 2.00000
68 -0.1120 2.00000
69 0.3160 2.00193
70 0.4965 2.04262
71 0.6745 1.95132
72 1.3722 -0.00074
73 1.7069 -0.00000
74 1.7953 -0.00000
75 1.8254 -0.00000
76 1.8899 -0.00000
77 2.0495 -0.00000
78 2.1916 -0.00000
79 2.3599 -0.00000
80 2.5415 -0.00000
81 2.8248 -0.00000
82 2.8968 -0.00000
83 2.9357 -0.00000
84 3.1034 -0.00000
85 3.2040 -0.00000
86 3.5590 -0.00000
87 3.5699 -0.00000
88 3.5995 -0.00000
89 3.6288 -0.00000
90 3.7440 -0.00000
91 3.8611 -0.00000
92 4.0375 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4241 2.00000
2 -20.2117 2.00000
3 -20.2005 2.00000
4 -19.9536 2.00000
5 -19.4691 2.00000
6 -19.4595 2.00000
7 -10.5292 2.00000
8 -10.4911 2.00000
9 -10.1607 2.00000
10 -10.0083 2.00000
11 -9.7077 2.00000
12 -9.3909 2.00000
13 -9.2970 2.00000
14 -8.7175 2.00000
15 -8.6969 2.00000
16 -8.0255 2.00000
17 -8.0209 2.00000
18 -8.0087 2.00000
19 -7.8486 2.00000
20 -7.4118 2.00000
21 -7.2104 2.00000
22 -7.1077 2.00000
23 -6.9294 2.00000
24 -6.7599 2.00000
25 -6.5798 2.00000
26 -6.3760 2.00000
27 -6.1480 2.00000
28 -6.1363 2.00000
29 -5.8314 2.00000
30 -5.5939 2.00000
31 -5.3926 2.00000
32 -5.0402 2.00000
33 -4.7522 2.00000
34 -4.5492 2.00000
35 -4.2610 2.00000
36 -4.0514 2.00000
37 -4.0312 2.00000
38 -3.9106 2.00000
39 -3.7614 2.00000
40 -3.5576 2.00000
41 -3.5436 2.00000
42 -3.4820 2.00000
43 -3.4801 2.00000
44 -3.3634 2.00000
45 -3.3159 2.00000
46 -3.1459 2.00000
47 -3.0503 2.00000
48 -2.8267 2.00000
49 -2.7228 2.00000
50 -2.6936 2.00000
51 -2.6535 2.00000
52 -2.5338 2.00000
53 -2.4607 2.00000
54 -2.3977 2.00000
55 -2.3225 2.00000
56 -2.0225 2.00000
57 -1.9616 2.00000
58 -1.7934 2.00000
59 -1.7686 2.00000
60 -1.7238 2.00000
61 -1.5312 2.00000
62 -1.4143 2.00000
63 -1.3369 2.00000
64 -1.3181 2.00000
65 -1.0963 2.00000
66 -0.8696 2.00000
67 -0.8244 2.00000
68 -0.7198 2.00000
69 -0.4476 2.00000
70 -0.1562 2.00000
71 0.0009 2.00000
72 1.8336 -0.00000
73 1.8746 -0.00000
74 2.0652 -0.00000
75 2.2047 -0.00000
76 2.4109 -0.00000
77 2.5884 -0.00000
78 2.7040 -0.00000
79 2.8341 -0.00000
80 2.9528 -0.00000
81 3.3344 -0.00000
82 3.5072 -0.00000
83 3.5783 -0.00000
84 3.6483 -0.00000
85 3.6819 -0.00000
86 3.8537 -0.00000
87 3.8718 -0.00000
88 4.0270 -0.00000
89 4.1110 -0.00000
90 4.1789 -0.00000
91 4.2942 -0.00000
92 4.3439 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4240 2.00000
2 -20.3350 2.00000
3 -19.9528 2.00000
4 -19.8275 2.00000
5 -19.8234 2.00000
6 -19.3643 2.00000
7 -10.5801 2.00000
8 -10.2087 2.00000
9 -9.8123 2.00000
10 -9.4447 2.00000
11 -9.2140 2.00000
12 -9.0209 2.00000
13 -8.9455 2.00000
14 -8.9033 2.00000
15 -8.8801 2.00000
16 -8.7754 2.00000
17 -8.6253 2.00000
18 -8.3962 2.00000
19 -8.0457 2.00000
20 -8.0014 2.00000
21 -7.7203 2.00000
22 -7.2513 2.00000
23 -6.9850 2.00000
24 -6.8759 2.00000
25 -6.5366 2.00000
26 -6.3101 2.00000
27 -6.0055 2.00000
28 -5.9605 2.00000
29 -5.7846 2.00000
30 -5.5042 2.00000
31 -5.4866 2.00000
32 -5.4601 2.00000
33 -5.2882 2.00000
34 -4.9972 2.00000
35 -4.6082 2.00000
36 -4.4907 2.00000
37 -4.2701 2.00000
38 -4.2126 2.00000
39 -4.2036 2.00000
40 -3.9637 2.00000
41 -3.7583 2.00000
42 -3.4863 2.00000
43 -3.4523 2.00000
44 -3.3974 2.00000
45 -3.1960 2.00000
46 -3.1613 2.00000
47 -3.0428 2.00000
48 -2.8681 2.00000
49 -2.6347 2.00000
50 -2.5206 2.00000
51 -2.4426 2.00000
52 -2.2094 2.00000
53 -2.0295 2.00000
54 -1.8725 2.00000
55 -1.6125 2.00000
56 -1.5674 2.00000
57 -1.4823 2.00000
58 -1.4523 2.00000
59 -1.2774 2.00000
60 -1.1815 2.00000
61 -1.0676 2.00000
62 -0.9127 2.00000
63 -0.8524 2.00000
64 -0.7486 2.00000
65 -0.5632 2.00000
66 -0.4759 2.00000
67 -0.3660 2.00000
68 -0.3221 2.00000
69 -0.2125 2.00000
70 0.0409 2.00000
71 0.3093 2.00165
72 1.4524 -0.00008
73 1.9165 -0.00000
74 2.4059 -0.00000
75 2.5137 -0.00000
76 2.6070 -0.00000
77 2.6355 -0.00000
78 2.6709 -0.00000
79 2.7966 -0.00000
80 2.8581 -0.00000
81 2.9584 -0.00000
82 3.0849 -0.00000
83 3.1615 -0.00000
84 3.3349 -0.00000
85 3.4890 -0.00000
86 3.5700 -0.00000
87 3.7951 -0.00000
88 3.9005 -0.00000
89 3.9403 -0.00000
90 4.0288 -0.00000
91 4.1180 -0.00000
92 4.3181 -0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -21.4237 2.00000
2 -20.1880 2.00000
3 -20.1769 2.00000
4 -19.9526 2.00000
5 -19.4964 2.00000
6 -19.4869 2.00000
7 -10.1472 2.00000
8 -10.0510 2.00000
9 -9.8914 2.00000
10 -9.6412 2.00000
11 -9.5147 2.00000
12 -9.1863 2.00000
13 -9.1363 2.00000
14 -8.8710 2.00000
15 -8.8503 2.00000
16 -8.6331 2.00000
17 -8.5981 2.00000
18 -8.5444 2.00000
19 -8.5221 2.00000
20 -8.0789 2.00000
21 -8.0734 2.00000
22 -7.4833 2.00000
23 -6.8984 2.00000
24 -6.8804 2.00000
25 -6.1200 2.00000
26 -5.7953 2.00000
27 -5.6895 2.00000
28 -5.5340 2.00000
29 -5.4151 2.00000
30 -5.2278 2.00000
31 -5.1615 2.00000
32 -5.0412 2.00000
33 -4.9446 2.00000
34 -4.6991 2.00000
35 -4.4938 2.00000
36 -4.4136 2.00000
37 -4.2055 2.00000
38 -4.0904 2.00000
39 -3.8668 2.00000
40 -3.8438 2.00000
41 -3.7812 2.00000
42 -3.7282 2.00000
43 -3.6650 2.00000
44 -3.5009 2.00000
45 -3.2541 2.00000
46 -3.0990 2.00000
47 -3.0750 2.00000
48 -2.9776 2.00000
49 -2.8855 2.00000
50 -2.7808 2.00000
51 -2.6705 2.00000
52 -2.5300 2.00000
53 -2.4894 2.00000
54 -2.2987 2.00000
55 -2.2307 2.00000
56 -2.0783 2.00000
57 -2.0030 2.00000
58 -1.7479 2.00000
59 -1.5404 2.00000
60 -1.4758 2.00000
61 -1.2990 2.00000
62 -1.2323 2.00000
63 -1.0876 2.00000
64 -0.9646 2.00000
65 -0.8866 2.00000
66 -0.8169 2.00000
67 -0.6111 2.00000
68 -0.4489 2.00000
69 -0.3409 2.00000
70 -0.1510 2.00000
71 0.2824 2.00087
72 2.2853 -0.00000
73 2.5030 -0.00000
74 2.7028 -0.00000
75 2.7488 -0.00000
76 2.8509 -0.00000
77 2.9087 -0.00000
78 2.9731 -0.00000
79 3.1497 -0.00000
80 3.2546 -0.00000
81 3.4326 -0.00000
82 3.5565 -0.00000
83 3.6981 -0.00000
84 3.8490 -0.00000
85 3.9726 -0.00000
86 4.0793 -0.00000
87 4.1413 -0.00000
88 4.2364 -0.00000
89 4.2879 -0.00000
90 4.3755 -0.00000
91 4.5407 -0.00000
92 4.5889 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.019 26.539 0.001 0.001 -0.000 0.002 0.002 -0.000
26.539 37.036 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.960 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
-0.000 -0.000 0.000 0.000 4.269 0.000 0.000 7.960
0.002 0.002 7.960 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.961 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.571 -2.086 0.021 0.030 0.014 -0.006 -0.008 -0.005
-2.086 0.894 -0.023 -0.030 -0.007 0.006 0.007 0.003
0.021 -0.023 2.977 -0.003 -0.006 -0.667 0.003 0.002
0.030 -0.030 -0.003 2.908 0.001 0.003 -0.653 -0.000
0.014 -0.007 -0.006 0.001 2.915 0.002 -0.000 -0.647
-0.006 0.006 -0.667 0.003 0.002 0.158 -0.001 -0.001
-0.008 0.007 0.003 -0.653 -0.000 -0.001 0.155 0.000
-0.005 0.003 0.002 -0.000 -0.647 -0.001 0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12030.66199-14554.24724 11976.68492 -126.94858 21.65381 -25.75034
Hartree 13453.51155-12314.27434 13356.61765 -39.38934 -4.89000 8.37456
E(xc) -516.38959 -516.90410 -516.31016 -0.39722 0.08780 -0.23703
Local -27244.33419 25094.88223-27101.41736 148.09242 -6.90889 7.62989
n-local 758.01785 760.05636 755.21585 -0.86778 -0.16484 1.03428
augment -99.23617 -96.74189 -97.15810 1.10410 -0.62662 0.66307
Kinetic 1571.68241 1570.97662 1572.86760 19.42026 -7.61010 8.16824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3485309 -4.8177012 -2.0649249 1.0138644 1.5411486 -0.1173380
in kB 8.1485638 -7.3398371 -3.1459429 1.5446370 2.3479620 -0.1787661
external PRESSURE = -0.7790721 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.489E+00 0.795E+02 0.304E+01 -.413E+00 -.798E+02 -.331E+01 -.113E+00 0.228E+00 0.247E+00 0.591E-03 -.157E-03 0.111E-03
0.525E-03 -.371E+01 0.402E-01 0.425E-01 0.405E+01 -.974E-01 -.888E-01 -.350E+00 0.499E-01 0.593E-04 0.309E-03 0.484E-04
0.403E+00 0.775E+02 -.348E+01 -.331E+00 -.778E+02 0.361E+01 -.895E-01 0.227E+00 -.148E+00 -.562E-03 -.232E-03 -.196E-03
-.368E+00 -.806E+01 0.202E+01 0.421E+00 0.798E+01 -.147E+01 -.291E-01 0.112E+00 -.542E+00 -.297E-03 0.363E-03 -.152E-03
-.291E+01 -.281E+03 0.104E+02 0.188E+01 0.282E+03 -.111E+02 0.111E+01 -.635E+00 0.712E+00 0.675E-03 0.485E-03 0.214E-04
0.198E+02 -.276E+03 -.405E+02 -.192E+02 0.278E+03 0.382E+02 -.541E+00 -.153E+01 0.232E+01 0.659E-03 -.441E-03 0.338E-03
-.267E+01 -.185E+03 -.759E-01 0.272E+01 0.185E+03 0.591E-01 0.543E-03 -.491E+00 0.656E-01 -.211E-03 -.280E-03 -.124E-02
0.848E+00 -.196E+03 -.734E+00 -.123E+01 0.195E+03 0.173E+01 0.376E+00 0.982E+00 -.971E+00 0.502E-03 0.609E-03 -.663E-03
-.129E+01 -.922E+02 0.878E-01 0.115E+01 0.925E+02 -.633E-01 0.129E+00 -.234E+00 -.557E-01 -.652E-03 0.572E-04 0.655E-03
0.218E+01 0.178E+03 0.500E+02 -.217E+01 -.177E+03 -.516E+02 -.234E-01 -.151E+01 0.167E+01 0.280E-03 -.108E-02 -.304E-03
-.950E+00 -.986E+02 -.175E+01 0.787E+00 0.987E+02 0.143E+01 0.211E+00 -.106E+00 0.286E+00 -.355E-04 0.921E-03 0.354E-03
0.276E+01 0.176E+03 -.502E+02 -.272E+01 -.175E+03 0.520E+02 -.660E-01 -.138E+01 -.174E+01 -.336E-03 -.137E-02 -.558E-04
0.328E-01 0.781E+02 0.344E+01 -.479E-01 -.783E+02 -.361E+01 0.266E-01 0.291E+00 0.142E+00 -.625E-03 -.116E-03 0.424E-04
-.832E-01 -.592E+01 -.152E+01 0.229E-01 0.611E+01 0.116E+01 0.105E+00 -.176E+00 0.373E+00 -.104E-03 0.974E-03 0.225E-03
0.370E-01 0.780E+02 -.308E+01 -.588E-01 -.783E+02 0.336E+01 0.314E-01 0.325E+00 -.275E+00 0.487E-03 0.127E-03 -.355E-03
0.287E+00 -.639E+01 0.817E+00 -.364E+00 0.639E+01 -.560E+00 0.344E-01 0.210E-01 -.289E+00 0.260E-03 0.107E-02 -.991E-04
-.127E+02 -.254E+03 0.277E+02 0.122E+02 0.256E+03 -.262E+02 0.445E+00 -.202E+01 -.149E+01 0.208E-04 -.173E-02 0.673E-04
-.203E+01 -.220E+03 0.350E+02 0.201E+01 0.219E+03 -.365E+02 0.173E-01 0.119E+01 0.145E+01 -.157E-02 -.506E-02 -.170E-02
0.221E+01 -.188E+03 0.169E+01 -.189E+01 0.188E+03 -.187E+01 -.323E+00 -.254E+00 0.194E+00 0.239E-04 0.724E-03 -.525E-05
-.212E+01 -.182E+03 -.225E+01 0.200E+01 0.183E+03 0.206E+01 0.121E+00 -.704E+00 0.203E+00 -.278E-03 0.367E-04 -.639E-03
0.141E+01 -.975E+02 0.120E+01 -.132E+01 0.973E+02 -.101E+01 -.790E-01 0.150E+00 -.215E+00 0.592E-03 0.858E-03 -.715E-04
0.250E+01 0.177E+03 0.503E+02 -.248E+01 -.175E+03 -.520E+02 -.308E-01 -.143E+01 0.170E+01 -.239E-03 -.281E-02 0.828E-03
0.134E+01 -.930E+02 -.708E+00 -.110E+01 0.933E+02 0.458E+00 -.269E+00 -.401E+00 0.229E+00 0.166E-03 0.112E-02 -.346E-03
0.209E+01 0.177E+03 -.507E+02 -.208E+01 -.176E+03 0.523E+02 -.108E-01 -.141E+01 -.165E+01 0.336E-03 -.278E-02 -.255E-03
-.578E+02 -.567E+03 -.406E+02 0.939E+02 0.576E+03 0.462E+02 -.362E+02 -.881E+01 -.549E+01 -.145E-01 0.777E-02 0.193E-01
-.258E+02 0.603E+03 0.515E+02 0.489E+02 -.625E+03 -.584E+02 -.231E+02 0.212E+02 0.692E+01 -.358E-04 0.825E-03 -.679E-02
-.255E+02 0.597E+03 -.508E+02 0.489E+02 -.618E+03 0.574E+02 -.234E+02 0.205E+02 -.660E+01 0.308E-03 -.119E-02 0.497E-02
-.252E+02 0.600E+03 0.514E+02 0.485E+02 -.621E+03 -.581E+02 -.233E+02 0.209E+02 0.672E+01 0.196E-02 -.273E-02 -.313E-02
-.254E+02 0.599E+03 -.512E+02 0.486E+02 -.620E+03 0.578E+02 -.232E+02 0.209E+02 -.656E+01 -.101E-02 -.734E-02 0.193E-02
-.944E+01 -.592E+03 0.621E+02 0.326E+02 0.608E+03 -.925E+02 -.232E+02 -.163E+02 0.305E+02 -.781E-02 -.963E-02 0.565E-02
-.175E+02 -.178E+03 -.268E+02 0.189E+02 0.175E+03 0.273E+02 -.137E+01 0.307E+01 -.598E+00 -.994E-03 -.368E-02 0.174E-02
0.405E+02 0.104E+03 -.316E+02 -.457E+02 -.105E+03 0.363E+02 0.519E+01 0.676E+00 -.472E+01 -.113E-02 -.678E-03 0.705E-03
0.410E+02 0.104E+03 0.310E+02 -.463E+02 -.105E+03 -.357E+02 0.525E+01 0.778E+00 0.468E+01 -.149E-03 -.588E-03 -.279E-04
0.410E+02 0.104E+03 -.312E+02 -.462E+02 -.104E+03 0.359E+02 0.524E+01 0.697E+00 -.470E+01 0.499E-03 -.676E-03 -.475E-03
0.407E+02 0.103E+03 0.312E+02 -.459E+02 -.104E+03 -.359E+02 0.521E+01 0.672E+00 0.470E+01 0.200E-03 -.881E-03 0.144E-03
0.646E+02 -.130E+03 -.260E+02 -.713E+02 0.134E+03 0.281E+02 0.682E+01 -.391E+01 -.211E+01 -.131E-02 0.425E-03 0.670E-03
0.662E+02 -.128E+03 -.360E+02 -.724E+02 0.132E+03 0.397E+02 0.621E+01 -.400E+01 -.363E+01 -.194E-02 0.596E-03 0.121E-02
0.317E+00 -.985E+02 0.134E+02 -.338E+00 0.101E+03 -.151E+02 0.291E-01 -.221E+01 0.186E+01 0.307E-03 -.302E-03 0.148E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.451E+02 -.232E+02 0.114E-13 0.298E-12 0.338E-13 -.119E+03 0.451E+02 0.232E+02 -.259E-01 -.265E-01 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25815 6.18506 1.94667 -0.037000 -0.036302 -0.026550
1.24583 8.12305 0.60292 -0.046432 -0.013840 -0.008505
3.17232 6.21037 3.33854 -0.018720 -0.038108 -0.012041
3.15763 8.16509 4.66028 0.022599 0.027977 -0.001699
1.14087 13.88091 1.90784 0.082431 0.132729 -0.031518
3.02157 13.99206 3.33426 0.032528 -0.054059 -0.009630
1.18298 11.94254 0.61016 0.046843 0.052086 0.046363
3.09404 12.06924 4.67784 -0.002480 -0.030126 0.020709
1.22063 10.03424 1.96515 -0.013322 0.024616 -0.031777
1.29624 4.19625 0.62608 -0.010215 0.022029 0.009837
3.13213 10.12515 3.32030 0.047489 -0.007467 -0.034656
3.21178 4.21926 4.65814 -0.030654 -0.026715 0.022072
5.08440 6.19677 1.94780 0.010264 0.019349 -0.025677
5.05991 8.14934 0.61702 0.044212 0.013843 0.004105
7.00018 6.19683 3.33891 0.009333 0.041933 0.007818
6.97972 8.14904 4.67291 -0.043089 0.016703 -0.033553
4.98074 13.83662 1.97166 -0.067588 0.037495 -0.025583
6.91257 13.96215 3.29486 -0.008930 -0.023377 -0.075498
5.06384 12.02221 0.51944 -0.005168 -0.043731 0.020370
6.98443 12.01379 4.61908 0.001480 0.002058 0.009231
5.03748 10.11416 1.93365 0.007226 -0.035969 -0.031045
5.12704 4.21306 0.62185 -0.004859 0.005790 -0.008522
6.95701 10.07782 3.29500 -0.026643 -0.086895 -0.021741
7.04354 4.21077 4.65904 0.001486 0.001150 0.004190
7.02548 15.40525 4.14113 -0.135028 0.152735 0.143441
1.37060 2.88149 1.69223 0.003571 0.018817 -0.010241
3.29042 2.91424 3.58105 -0.005190 0.009625 -0.007149
5.20553 2.90443 1.69428 -0.014051 0.001758 -0.011122
7.11956 2.90873 3.57935 -0.012586 -0.015535 0.010015
3.70664 16.74167 1.90353 -0.034519 -0.038484 -0.020516
3.95733 15.48794 2.32234 0.040829 0.018058 -0.038621
0.61750 2.81614 2.35660 0.006534 0.018553 -0.032277
2.53229 2.83422 2.92516 -0.000168 0.010537 0.011256
4.44869 2.83592 2.35307 -0.000201 0.006218 -0.005582
6.36361 2.84358 2.91849 0.000019 -0.001915 0.010740
6.19179 15.85173 4.38171 0.136772 -0.137066 0.022517
2.96711 17.19633 2.35045 0.015461 0.003045 0.060282
1.14996 15.05204 0.95440 0.007765 -0.047515 0.100558
-----------------------------------------------------------------------------------
total drift: 0.025229 -0.019874 0.045304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.5058064080 eV
energy without entropy= -205.5099975038 energy(sigma->0) = -205.50720344
d Force = 0.3172683E-02[ 0.269E-02, 0.366E-02] d Energy = 0.3214798E-02-0.421E-04
d Force =-0.1198162E+01[-0.120E+01,-0.120E+01] d Ewald =-0.1198162E+01 0.427E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003215 1 .order -0.003173 -0.003658 -0.002688
(g-gl).g = 0.170E-01 g.g = 0.186E-01 gl.gl = 0.122E-01
g(Force) = 0.186E-01 g(Stress)= 0.000E+00 ortho = 0.346E-03
gamma = 1.39854
trial = 0.19130
opt step = 0.50523 (harmonic = 0.72115) maximal distance =0.01905920
next E = -205.508198 (d E = -0.00561)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1010976E-02 (-0.6423351E-01)
number of electron 142.0000066 magnetization
augmentation part -1.4373560 magnetization
free energy = -0.205506813900E+03 energy without entropy= -0.205511035169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2141587E-02 (-0.2450706E-02)
number of electron 142.0000066 magnetization
augmentation part -1.4371853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
0.9171
free energy = -0.205508955486E+03 energy without entropy= -0.205513184757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.6867239E-04 (-0.5132634E-04)
number of electron 142.0000066 magnetization
augmentation part -1.4374640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
1.0518 1.9999
free energy = -0.205508886814E+03 energy without entropy= -0.205513120535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2563081E-04 (-0.2926802E-04)
number of electron 142.0000066 magnetization
augmentation part -1.4369929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
2.2520 0.9783 0.8341
free energy = -0.205508861183E+03 energy without entropy= -0.205513098916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9637028E-05 (-0.1149221E-04)
number of electron 142.0000066 magnetization
augmentation part -1.4367702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.3876 1.0176 1.0176 0.8387
free energy = -0.205508870820E+03 energy without entropy= -0.205513109156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.7165545E-07 (-0.2647346E-05)
number of electron 142.0000066 magnetization
augmentation part -1.4367702 magnetization
free energy = -0.205508870749E+03 energy without entropy= -0.205513108837E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -88.3698 2 -88.3751 3 -88.3781 4 -88.3996 5 -88.2031
6 -88.0910 7 -88.2119 8 -88.4969 9 -88.3098 10 -88.7777
11 -88.3969 12 -88.7834 13 -88.3679 14 -88.3772 15 -88.3714
16 -88.3985 17 -88.0187 18 -88.7714 19 -88.3615 20 -88.1770
21 -88.3893 22 -88.7745 23 -88.3548 24 -88.7775 25 -75.6558
26 -75.6322 27 -75.6504 28 -75.6474 29 -75.6354 30 -76.9559
31 -33.0013 32 -38.9440 33 -38.9627 34 -38.9602 35 -38.9402
36 -39.8907 37 -40.7164 38 -35.7677
E-fermi : 0.8236 XC(G=0): -5.6975 alpha+bet : -6.1902
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4312 2.00000
2 -20.3706 2.00000
3 -19.9338 2.00000
4 -19.8339 2.00000
5 -19.8334 2.00000
6 -19.3300 2.00000
7 -11.0407 2.00000
8 -10.5794 2.00000
9 -10.0024 2.00000
10 -9.6119 2.00000
11 -9.0948 2.00000
12 -9.0400 2.00000
13 -8.9988 2.00000
14 -8.7923 2.00000
15 -8.6555 2.00000
16 -8.4266 2.00000
17 -8.2808 2.00000
18 -8.1339 2.00000
19 -7.8033 2.00000
20 -7.7921 2.00000
21 -7.4635 2.00000
22 -7.3237 2.00000
23 -6.9854 2.00000
24 -6.7683 2.00000
25 -6.4724 2.00000
26 -6.2694 2.00000
27 -6.2481 2.00000
28 -6.0268 2.00000
29 -5.7020 2.00000
30 -5.6043 2.00000
31 -5.3069 2.00000
32 -5.2036 2.00000
33 -4.9921 2.00000
34 -4.9415 2.00000
35 -4.5562 2.00000
36 -4.4246 2.00000
37 -4.2391 2.00000
38 -3.8678 2.00000
39 -3.7009 2.00000
40 -3.6655 2.00000
41 -3.6624 2.00000
42 -3.5410 2.00000
43 -3.3511 2.00000
44 -3.2428 2.00000
45 -3.2373 2.00000
46 -3.0811 2.00000
47 -3.0607 2.00000
48 -2.8442 2.00000
49 -2.7839 2.00000
50 -2.7562 2.00000
51 -2.6251 2.00000
52 -2.3832 2.00000
53 -2.3195 2.00000
54 -2.2504 2.00000
55 -2.0606 2.00000
56 -1.9000 2.00000
57 -1.8905 2.00000
58 -1.6769 2.00000
59 -1.6411 2.00000
60 -1.4710 2.00000
61 -1.3752 2.00000
62 -1.1807 2.00000
63 -0.9961 2.00000
64 -0.9358 2.00000
65 -0.8025 2.00000
66 -0.6164 2.00000
67 -0.1329 2.00000
68 -0.1070 2.00000
69 0.3155 2.00193
70 0.4986 2.04382
71 0.6745 1.94963
72 1.3762 -0.00066
73 1.7088 -0.00000
74 1.7956 -0.00000
75 1.8276 -0.00000
76 1.8910 -0.00000
77 2.0515 -0.00000
78 2.1918 -0.00000
79 2.3603 -0.00000
80 2.5454 -0.00000
81 2.8281 -0.00000
82 2.8999 -0.00000
83 2.9380 -0.00000
84 3.1034 -0.00000
85 3.2066 -0.00000
86 3.5591 -0.00000
87 3.5705 -0.00000
88 3.6013 -0.00000
89 3.6290 -0.00000
90 3.7485 -0.00000
91 3.8614 -0.00000
92 4.0395 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4310 2.00000
2 -20.2181 2.00000
3 -20.2045 2.00000
4 -19.9336 2.00000
5 -19.4781 2.00000
6 -19.4659 2.00000
7 -10.5280 2.00000
8 -10.4913 2.00000
9 -10.1608 2.00000
10 -10.0073 2.00000
11 -9.7121 2.00000
12 -9.3905 2.00000
13 -9.3011 2.00000
14 -8.7159 2.00000
15 -8.6962 2.00000
16 -8.0306 2.00000
17 -8.0196 2.00000
18 -8.0091 2.00000
19 -7.8490 2.00000
20 -7.4116 2.00000
21 -7.2093 2.00000
22 -7.1054 2.00000
23 -6.9289 2.00000
24 -6.7640 2.00000
25 -6.5796 2.00000
26 -6.3742 2.00000
27 -6.1492 2.00000
28 -6.1353 2.00000
29 -5.8305 2.00000
30 -5.5951 2.00000
31 -5.3897 2.00000
32 -5.0390 2.00000
33 -4.7523 2.00000
34 -4.5524 2.00000
35 -4.2590 2.00000
36 -4.0573 2.00000
37 -4.0361 2.00000
38 -3.9063 2.00000
39 -3.7556 2.00000
40 -3.5575 2.00000
41 -3.5508 2.00000
42 -3.4811 2.00000
43 -3.4675 2.00000
44 -3.3623 2.00000
45 -3.3136 2.00000
46 -3.1498 2.00000
47 -3.0524 2.00000
48 -2.8260 2.00000
49 -2.7240 2.00000
50 -2.6935 2.00000
51 -2.6519 2.00000
52 -2.5334 2.00000
53 -2.4639 2.00000
54 -2.3954 2.00000
55 -2.3211 2.00000
56 -2.0233 2.00000
57 -1.9623 2.00000
58 -1.7912 2.00000
59 -1.7672 2.00000
60 -1.7235 2.00000
61 -1.5297 2.00000
62 -1.4144 2.00000
63 -1.3351 2.00000
64 -1.3168 2.00000
65 -1.0965 2.00000
66 -0.8683 2.00000
67 -0.8226 2.00000
68 -0.7178 2.00000
69 -0.4472 2.00000
70 -0.1506 2.00000
71 0.0021 2.00000
72 1.8362 -0.00000
73 1.8768 -0.00000
74 2.0675 -0.00000
75 2.2088 -0.00000
76 2.4144 -0.00000
77 2.5881 -0.00000
78 2.7104 -0.00000
79 2.8363 -0.00000
80 2.9522 -0.00000
81 3.3371 -0.00000
82 3.5095 -0.00000
83 3.5810 -0.00000
84 3.6497 -0.00000
85 3.6822 -0.00000
86 3.8562 -0.00000
87 3.8738 -0.00000
88 4.0335 -0.00000
89 4.1114 -0.00000
90 4.1811 -0.00000
91 4.2973 -0.00000
92 4.3474 -0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -21.4309 2.00000
2 -20.3397 2.00000
3 -19.9329 2.00000
4 -19.8321 2.00000
5 -19.8315 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
19.019 26.539 0.001 0.001 -0.000 0.002 0.002 -0.000
26.539 37.036 0.001 0.001 -0.000 0.002 0.002 -0.000
0.001 0.001 4.270 -0.000 0.000 7.961 -0.001 0.000
0.001 0.001 -0.000 4.270 0.000 -0.001 7.961 0.000
-0.000 -0.000 0.000 0.000 4.270 0.000 0.000 7.960
0.002 0.002 7.961 -0.001 0.000 14.852 -0.001 0.000
0.002 0.002 -0.001 7.961 0.000 -0.001 14.852 0.000
-0.000 -0.000 0.000 0.000 7.960 0.000 0.000 14.852
total augmentation occupancy for first ion, spin component: 1
5.578 -2.090 0.020 0.031 0.017 -0.006 -0.009 -0.006
-2.090 0.896 -0.022 -0.031 -0.008 0.005 0.007 0.003
0.020 -0.022 2.980 -0.003 -0.007 -0.668 0.003 0.002
0.031 -0.031 -0.003 2.910 0.003 0.003 -0.654 -0.001
0.017 -0.008 -0.007 0.003 2.918 0.002 -0.001 -0.648
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-0.006 0.003 0.002 -0.001 -0.648 -0.001 0.000 0.153
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 51.43467 51.43467 51.43467
Ewald 12031.99715-14556.79361 11979.85711 -126.79326 20.95647 -25.74171
Hartree 13455.27478-12316.87968 13359.43362 -39.25627 -5.02504 8.44430
E(xc) -516.40364 -516.91342 -516.31912 -0.39681 0.09403 -0.24046
Local -27247.52636 25100.08094-27107.32372 147.81228 -6.08101 7.42581
n-local 758.01252 759.99556 755.18220 -0.80863 -0.28868 1.11099
augment -99.22966 -96.73478 -97.15942 1.09646 -0.62492 0.66488
Kinetic 1571.81262 1570.99350 1572.79271 19.26626 -7.66185 8.21659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 5.3720610 -4.8168352 -2.1019527 0.9200149 1.3689954 -0.1195963
in kB 8.1844123 -7.3385177 -3.2023551 1.4016560 2.0856841 -0.1822067
external PRESSURE = -0.7854869 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.578E+00 0.795E+02 0.307E+01 -.499E+00 -.797E+02 -.333E+01 -.126E+00 0.233E+00 0.235E+00 0.505E-03 -.486E-03 0.178E-03
-.155E-01 -.377E+01 0.522E-02 0.576E-01 0.410E+01 -.744E-01 -.844E-01 -.341E+00 0.568E-01 -.222E-05 0.544E-04 -.233E-04
0.354E+00 0.776E+02 -.351E+01 -.285E+00 -.778E+02 0.365E+01 -.759E-01 0.236E+00 -.141E+00 -.408E-03 -.610E-03 -.221E-03
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0.199E+02 -.276E+03 -.405E+02 -.193E+02 0.277E+03 0.381E+02 -.577E+00 -.155E+01 0.231E+01 0.655E-03 0.802E-03 0.120E-03
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0.927E+00 -.196E+03 -.858E+00 -.130E+01 0.195E+03 0.183E+01 0.365E+00 0.962E+00 -.951E+00 0.533E-03 0.681E-03 -.537E-03
-.139E+01 -.924E+02 0.210E+00 0.123E+01 0.927E+02 -.164E+00 0.155E+00 -.215E+00 -.909E-01 -.638E-03 -.212E-03 0.591E-03
0.225E+01 0.178E+03 0.501E+02 -.224E+01 -.176E+03 -.517E+02 -.286E-01 -.146E+01 0.163E+01 0.421E-03 -.274E-02 0.355E-03
-.966E+00 -.985E+02 -.171E+01 0.798E+00 0.986E+02 0.140E+01 0.224E+00 -.109E+00 0.278E+00 -.105E-04 0.593E-03 0.271E-03
0.277E+01 0.176E+03 -.503E+02 -.274E+01 -.174E+03 0.521E+02 -.599E-01 -.135E+01 -.169E+01 -.167E-03 -.239E-02 -.232E-03
-.355E-01 0.781E+02 0.342E+01 0.194E-01 -.783E+02 -.359E+01 0.300E-01 0.301E+00 0.140E+00 -.580E-03 -.563E-03 -.102E-03
-.670E-01 -.581E+01 -.148E+01 0.850E-02 0.601E+01 0.112E+01 0.106E+00 -.184E+00 0.367E+00 -.834E-04 0.549E-03 0.212E-03
0.838E-01 0.781E+02 -.314E+01 -.102E+00 -.784E+02 0.342E+01 0.234E-01 0.318E+00 -.266E+00 0.265E-03 -.205E-03 -.267E-03
0.309E+00 -.634E+01 0.799E+00 -.385E+00 0.633E+01 -.542E+00 0.291E-01 0.134E-01 -.293E+00 0.120E-03 0.590E-03 -.102E-03
-.126E+02 -.254E+03 0.277E+02 0.121E+02 0.256E+03 -.263E+02 0.406E+00 -.196E+01 -.148E+01 -.192E-03 -.386E-03 -.200E-03
-.241E+01 -.221E+03 0.348E+02 0.237E+01 0.220E+03 -.364E+02 0.583E-01 0.141E+01 0.153E+01 -.718E-03 -.611E-03 0.408E-03
0.216E+01 -.188E+03 0.172E+01 -.186E+01 0.188E+03 -.187E+01 -.303E+00 -.267E+00 0.185E+00 -.446E-04 0.730E-03 -.213E-04
-.217E+01 -.182E+03 -.222E+01 0.206E+01 0.183E+03 0.203E+01 0.906E-01 -.734E+00 0.213E+00 -.119E-03 0.326E-03 -.496E-03
0.153E+01 -.975E+02 0.119E+01 -.144E+01 0.973E+02 -.102E+01 -.100E+00 0.158E+00 -.209E+00 0.552E-03 0.476E-03 -.226E-03
0.255E+01 0.176E+03 0.504E+02 -.251E+01 -.175E+03 -.521E+02 -.327E-01 -.139E+01 0.166E+01 -.381E-03 -.230E-02 0.131E-03
0.141E+01 -.928E+02 -.767E+00 -.115E+01 0.931E+02 0.507E+00 -.281E+00 -.400E+00 0.255E+00 0.134E-03 0.673E-03 -.454E-03
0.212E+01 0.177E+03 -.507E+02 -.211E+01 -.176E+03 0.524E+02 -.129E-01 -.137E+01 -.164E+01 0.460E-04 -.255E-02 0.271E-03
-.581E+02 -.566E+03 -.401E+02 0.943E+02 0.575E+03 0.455E+02 -.363E+02 -.879E+01 -.533E+01 -.102E-01 0.996E-02 0.236E-01
-.257E+02 0.603E+03 0.512E+02 0.488E+02 -.624E+03 -.581E+02 -.231E+02 0.211E+02 0.693E+01 0.828E-03 -.162E-02 -.736E-02
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-.251E+02 0.600E+03 0.511E+02 0.484E+02 -.621E+03 -.578E+02 -.233E+02 0.209E+02 0.670E+01 0.810E-03 -.176E-02 -.390E-02
-.254E+02 0.599E+03 -.510E+02 0.485E+02 -.620E+03 0.575E+02 -.231E+02 0.208E+02 -.654E+01 -.174E-02 -.858E-02 0.313E-02
-.926E+01 -.592E+03 0.623E+02 0.323E+02 0.608E+03 -.929E+02 -.230E+02 -.162E+02 0.306E+02 -.657E-02 -.727E-02 0.264E-02
-.178E+02 -.178E+03 -.269E+02 0.192E+02 0.175E+03 0.275E+02 -.134E+01 0.305E+01 -.631E+00 -.179E-02 0.200E-02 -.186E-03
0.404E+02 0.105E+03 -.316E+02 -.456E+02 -.105E+03 0.363E+02 0.517E+01 0.702E+00 -.471E+01 -.115E-03 -.994E-03 -.148E-03
0.409E+02 0.104E+03 0.310E+02 -.461E+02 -.105E+03 -.357E+02 0.522E+01 0.782E+00 0.467E+01 -.158E-03 -.924E-03 -.971E-04
0.410E+02 0.104E+03 -.312E+02 -.462E+02 -.105E+03 0.359E+02 0.522E+01 0.703E+00 -.469E+01 -.433E-03 -.894E-03 0.199E-03
0.406E+02 0.103E+03 0.311E+02 -.457E+02 -.104E+03 -.358E+02 0.519E+01 0.679E+00 0.468E+01 -.126E-03 -.112E-02 0.824E-05
0.650E+02 -.130E+03 -.263E+02 -.719E+02 0.133E+03 0.285E+02 0.691E+01 -.392E+01 -.216E+01 0.161E-02 -.657E-03 0.154E-03
0.660E+02 -.128E+03 -.363E+02 -.723E+02 0.132E+03 0.400E+02 0.621E+01 -.404E+01 -.366E+01 0.488E-03 -.536E-03 -.403E-03
0.399E+00 -.987E+02 0.134E+02 -.418E+00 0.101E+03 -.151E+02 0.258E-01 -.223E+01 0.185E+01 0.387E-03 0.404E-03 0.145E-03
-----------------------------------------------------------------------------------------------
0.119E+03 -.453E+02 -.234E+02 0.586E-13 0.512E-12 -.639E-13 -.119E+03 0.453E+02 0.234E+02 -.169E-01 -.206E-01 0.215E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25748 6.18616 1.94610 -0.047562 -0.038048 -0.027141
1.24505 8.12434 0.60325 -0.042848 -0.003685 -0.013421
3.17024 6.20970 3.33769 -0.008415 -0.029670 -0.007196
3.15575 8.16493 4.65895 0.029082 0.028412 -0.003221
1.14322 13.88771 1.90683 0.079798 0.088955 -0.007964
3.02633 13.98745 3.33308 0.018547 -0.058292 -0.018135
1.18220 11.94649 0.60809 0.066230 0.060953 0.067101
3.09573 12.06770 4.67854 -0.009561 -0.031824 0.017330
1.21898 10.03723 1.96413 -0.001804 0.023815 -0.045190
1.29578 4.19738 0.62662 -0.018164 0.042526 -0.028831
3.13078 10.12520 3.31855 0.055284 -0.003618 -0.029724
3.21060 4.21948 4.65692 -0.027036 -0.003986 0.060990
5.08270 6.19705 1.94793 0.012747 0.021602 -0.032158
5.05844 8.14909 0.61572 0.046411 0.013088 0.006550
6.99965 6.19692 3.33838 0.004388 0.036785 0.016586
6.97946 8.14997 4.67281 -0.048126 0.003525 -0.036290
4.98513 13.83488 1.96880 -0.098370 0.067113 -0.024037
6.91333 13.96072 3.29422 0.015704 0.104671 -0.028375
5.06714 12.02170 0.51620 0.004102 -0.046756 0.024695
6.98802 12.01352 4.61454 -0.026085 -0.016344 0.021722
5.03719 10.11425 1.93210 -0.002995 -0.035416 -0.040584
5.12567 4.21314 0.62218 0.001320 0.034785 -0.040738
6.95612 10.07640 3.29211 -0.025181 -0.079737 -0.007123
7.04289 4.20892 4.65859 0.000299 0.034572 0.019994
7.02307 15.40621 4.14723 -0.006701 -0.023409 0.046543
1.37031 2.88295 1.69054 -0.011573 -0.017391 0.043558
3.29004 2.91471 3.58225 -0.034605 -0.025754 -0.066031
5.20571 2.90544 1.69347 -0.043063 -0.030311 0.033780
7.11894 2.90747 3.57995 -0.035338 -0.043190 -0.033357
3.70450 16.73752 1.90550 0.003068 -0.019111 -0.056110
3.95685 15.48548 2.32457 0.065009 -0.029559 -0.034906
0.61720 2.81360 2.35562 0.027428 0.029879 -0.052982
2.53219 2.83371 2.92458 0.026393 0.015934 0.036917
4.44818 2.83577 2.35245 0.023867 0.008307 -0.021822
6.36279 2.84093 2.91785 0.028035 0.007598 0.036725
6.19080 15.84700 4.39051 0.000516 -0.070637 0.058102
2.96900 17.19449 2.35426 -0.027076 0.024106 0.083857
1.15410 15.06388 0.96209 0.006275 -0.039889 0.080886
-----------------------------------------------------------------------------------
total drift: 0.022593 -0.018800 0.037456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -205.5088707487 eV
energy without entropy= -205.5131088369 energy(sigma->0) = -205.51028344
d Force = 0.3073437E-02[ 0.174E-02, 0.441E-02] d Energy = 0.3064341E-02 0.910E-05
d Force =-0.1960965E+01[-0.196E+01,-0.196E+01] d Ewald =-0.1960968E+01 0.259E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1031392E-01 (-0.2566881E+00)
number of electron 142.0000062 magnetization
augmentation part -1.4360405 magnetization
free energy = -0.205498556901E+03 energy without entropy= -0.205502854784E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.8533775E-02 (-0.9755809E-02)
number of electron 142.0000062 magnetization
augmentation part -1.4354750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
0.9152
free energy = -0.205507090676E+03 energy without entropy= -0.205511405238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------